2015

Molecular mechanism of respiratory syncytial virus fusion inhibitors
Battles, Michael B; Langedijk, Johannes P; Furmanova-Hollenstein, Polina; Chaiwatpongsakorn, Supranee; Costello, Heather M; Kwanten, Leen; Vranckx, Luc; Vink, Paul; Jaensch, Steffen; Jonckers, Tim HM
Nature chemical biology (2015)
 
Substrate specificity and transport mechanism of amino-acid transceptor Slimfast from Aedes aegypti
Boudko, Dmitri Y; Tsujimoto, Hitoshi; Rodriguez, Stacy D; Meleshkevitch, Ella A; Price, David P; Drake, Lisa L; Hansen, Immo A
Nature communications 6 (2015)
 
Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin
Chan, Pan F; Srikannathasan, Velupillai; Huang, Jianzhong; Cui, Haifeng; Fosberry, Andrew P; Gu, Minghua; Hann, Michael M; Hibbs, Martin; Homes, Paul; Ingraham, Karen
Nature communications 6 (2015)
 
ASK1 restores the antiviral activity of APOBEC3G by disrupting HIV-1 Vif-mediated counteraction
Miyakawa, Kei; Matsunaga, Satoko; Kanou, Kazuhiko; Matsuzawa, Atsushi; Morishita, Ryo; Kudoh, Ayumi; Shindo, Keisuke; Yokoyama, Masaru; Sato, Hironori; Kimura, Hirokazu
Nature communications 6 (2015)
 
Conformational states of the full-length glucagon receptor
Yang, Linlin; Yang, Dehua; De Graaf, Chris; Moeller, Arne; West, Graham M; Dharmarajan, Venkatasubramanian; Wang, Chong; Siu, Fai Y; Song, Gaojie; Reedtz-Runge, Steffen
Nature communications 6 (2015)
 
De novo branching cascades for structural and functional diversity in small molecules
Garcia-Castro, Miguel; Kremer, Lea; Reinkemeier, Christopher D; Unkelbach, Christian; Strohmann, Carsten; Ziegler, Slava; Ostermann, Claude; Kumar, Kamal
Nature communications 6 (2015)
 
Rabphilin 3A retains NMDA receptors at synaptic sites through interaction with GluN2A/PSD-95 complex
Stanic, Jennifer; Carta, Mario; Eberini, Ivano; Pelucchi, Silvia; Marcello, Elena; Genazzani, Armando A; Racca, Claudia; Mulle, Christophe; Di Luca, Monica; Gardoni, Fabrizio
Nature communications 6 (2015)
 
Discovery of 4-Aryl-5, 6, 7, 8-tetrahydroisoquinolines as potent, selective, and orally active aldosterone synthase (CYP11B2) inhibitors: in vivo evaluation in rodents and Cynomolgus Monkeys
Martin, Rainer E; Aebi, Johannes D; Hornsperger, Benoit; Krebs, Hans-Jakob; Kuhn, Bernd; Kuglstatter, Andreas; Alker, André M; Märki, Hans Peter; Müller, Stephan; Burger, Dominique
Journal of Medicinal Chemistry 58 (20) (20158054-8065
 
Structural Requirements for CNS Active Opioid Glycopeptides
Lefever, Mark; Li, Yingxue; Anglin, Bobbi; Muthu, Dhanasekaran; Giuvelis, Denise; Lowery, John J; Knapp, Brian I; Bidlack, Jean M; Bilsky, Edward J; Polt, Robin
Journal of Medicinal Chemistry 58 (15) (20155728-5741
 
Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents
Polishchuk, Pavel G; Samoylenko, Georgiy V; Khristova, Tetiana M; Krysko, Olga L; Kabanova, Tatyana A; Kabanov, Vladimir M; Kornylov, Alexander Yu; Klimchuk, Olga; Langer, Thierry; Andronati, Sergei A
Journal of Medicinal Chemistry 58 (19) (20157681-7694
 
Synthetic studies on centromere-associated protein-E (CENP-E) Inhibitors: 2. Application of electrostatic potential map (EPM) and structure-based modeling to Imidazo [1, 2-a] pyridine derivatives as anti-tumor agents
Hirayama, Takaharu; Okaniwa, Masanori; Banno, Hiroshi; Kakei, Hiroyuki; Ohashi, Akihiro; Iwai, Kenichi; Ohori, Momoko; Mori, Kouji; Gotou, Mika; Kawamoto, Tomohiro
Journal of medicinal chemistry 58 (20) (20158036-8053
 
Structure–Activity Relationship Study of Ionotropic Glutamate Receptor Antagonist (2 S, 3 R)-3-(3-Carboxyphenyl) pyrrolidine-2-carboxylic Acid
Krogsgaard-Larsen, Niels; Storgaard, Morten; Møller, Charlotte; Demmer, Charles S; Hansen, Jeanette; Han, Liwei; Monrad, Rune N; Nielsen, Birgitte; Tapken, Daniel; Pickering, Darryl S
Journal of medicinal chemistry 58 (15) (20156131-6150
 
Development of Novel CXC Chemokine Receptor 7 (CXCR7) Ligands: Selectivity Switch from CXCR4 Antagonists with a Cyclic Pentapeptide Scaffold
Oishi, Shinya; Kuroyanagi, Tomoko; Kubo, Tatsuhiko; Montpas, Nicolas; Yoshikawa, Yasushi; Misu, Ryosuke; Kobayashi, Yuka; Ohno, Hiroaki; Heveker, Nikolaus; Furuya, Toshio
Journal of medicinal chemistry 58 (13) (20155218-5225
 
Design, synthesis, in vitro, and in vivo anticancer and antiangiogenic activity of novel 3-arylaminobenzofuran derivatives targeting the colchicine site on tubulin
Romagnoli, Romeo; Baraldi, Pier Giovanni; Salvador, Maria Kimatrai; Prencipe, Filippo; Lopez-Cara, Carlota; Schiaffino Ortega, Santiago; Brancale, Andrea; Hamel, Ernest; Castagliuolo, Ignazio; Mitola, Stefania
Journal of medicinal chemistry 58 (7) (20153209-3222
 
Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1 S, 2 S, 5 R, 6 S-2-Aminobicyclo [3.1. 0] hexane-2, 6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures
Monn, James A; Prieto, Lourdes; Taboada, Lorena; Pedregal, Concepcion; Hao, Junliang; Reinhard, Matt R; Henry, Steven S; Goldsmith, Paul J; Beadle, Christopher D; Walton, Lesley
Journal of medicinal chemistry 58 (4) (20151776-1794
 
A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)
Jurik, Andreas; Zdrazil, Barbara; Holy, Marion; Stockner, Thomas; Sitte, Harald H; Ecker, Gerhard F
Journal of medicinal chemistry 58 (5) (20152149-2158
 
Synthesis and biological investigation of oxazole hydroxamates as highly selective histone deacetylase 6 (HDAC6) inhibitors
Senger, Johanna; Melesina, Jelena; Marek, Martin; Romier, Christophe; Oehme, Ina; Witt, Olaf; Sippl, Wolfgang; Jung, Manfred
Journal of medicinal chemistry 59 (4) (20151545-1555
 
Discovery, Development, and SAR of Aminothiazoles as LIMK Inhibitors with Cellular Anti-Invasive Properties
Charles, Mark D; Brookfield, Joanna L; Ekwuru, Tennyson C; Stockley, Martin; Dunn, John; Riddick, Michelle; Hammonds, Tim; Trivier, Elisabeth; Greenland, Gavin; Wong, Ai Ching
Journal of medicinal chemistry 58 (20) (20158309-8313
 
Hirsutinolide series inhibit Stat3 activity, alter GCN1, MAP1B, Hsp105, G6PD, vimentin, TrxR1, and importin α-2 expression, and induce antitumor effects against human glioma
Miklossy, Gabriella; Youn, Ui Joung; Yue, Peibin; Zhang, Mingming; Chen, Chih-Hong; Hilliard, Tyvette S; Paladino, David; Li, Yifei; Choi, Justin; Sarkaria, Jann N
Journal of medicinal chemistry 58 (19) (20157734-7748
 
Discovery of a Novel Series of N-Phenylindoline-5-sulfonamide Derivatives as Potent, Selective, and Orally Bioavailable Acyl CoA: Monoacylglycerol Acyltransferase-2 Inhibitors
Sato, Kenjiro; Takahagi, Hiroki; Yoshikawa, Takeshi; Morimoto, Shinji; Takai, Takafumi; Hidaka, Kousuke; Kamaura, Masahiro; Kubo, Osamu; Adachi, Ryutaro; Ishii, Tsuyoshi
Journal of medicinal chemistry 58 (9) (20153892-3909
 
Enantiomerically pure 2-methyltetrahydro-3-benzazepin-1-ols selectively blocking GluN2B subunit containing N-methyl-D-aspartate receptors
Tewes, Bastian; Frehland, Bastian; Schepmann, Dirk; Robaa, Dina; Uengwetwanit, Tanaporn; Gaube, Friedemann; Winckler, Thomas; Sippl, Wolfgang; Wünsch, Bernhard
Journal of medicinal chemistry 58 (15) (20156293-6305
 
Discovery of Small Molecule Inhibitors to Krüppel-like Factor 10 (KLF10): Implications for Modulation of T Regulatory Cell Differentiation
Khedkar, Santosh A; Sun, Xinghui; Rigby, Alan C; Feinberg, Mark W
Journal of medicinal chemistry 58 (3) (20151466-1478
 
Discovery and Characterization of (8 S, 9 R)-5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1 H-1, 2, 4-triazol-5-yl)-2, 7, 8, 9-tetrahydro-3 H-pyrido [4, 3, 2-de] phthalazin-3-one (BMN 673, Talazoparib), a Novel, Highly Potent, and Orally Efficacious Poly (ADP-ribose) Polymerase-1/2 Inhibitor, as an Anticancer Agent
Wang, Bing; Chu, Daniel; Feng, Ying; Shen, Yuqiao; Aoyagi-Scharber, Mika; Post, Leonard E
Journal of medicinal chemistry 59 (1) (2015335-357
 
Discovery of (R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1, 2-dihydroquinolin-5-yl) ethyl) amino) methyl)-5-methoxyphenyl) amino)-3-oxopropyl) piperidin-4-yl [1, 1′-Biphenyl]-2-ylcarbamate (TD-5959, GSK961081, Batefenterol): First-in-Class Dual Pharmacology Multivalent Muscarinic Antagonist and β2 Agonist (MABA) for the Treatment of Chronic Obstructive Pulmonary Disease (COPD)
Hughes, Adam D; Chen, Yan; Hegde, Sharath S; Jasper, Jeffrey R; Jaw-Tsai, Sarah; Lee, Tae-Weon; McNamara, Alexander; Pulido-Rios, M Teresa; Steinfeld, Tod; Mammen, Mathai
Journal of medicinal chemistry 58 (6) (20152609-2622
 
Novel 3-Substituted 7-Phenylpyrrolo [3, 2-f] quinolin-9 (6 H)-ones as Single Entities with Multitarget Antiproliferative Activity
Carta, Davide; Bortolozzi, Roberta; Hamel, Ernest; Basso, Giuseppe; Moro, Stefano; Viola, Giampietro; Ferlin, Maria Grazia
Journal of medicinal chemistry 58 (20) (20157991-8010
 
Novel 5-substituted pyrrolo [2, 3-d] pyrimidines as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase and as potential antitumor agents
Wang, Yiqiang; Mitchell-Ryan, Shermaine; Raghavan, Sudhir; George, Christina; Orr, Steven; Hou, Zhanjun; Matherly, Larry H; Gangjee, Aleem
Journal of medicinal chemistry 58 (3) (20151479-1493
 
Tetrahydroindazoles as interleukin-2 inducible T-cell kinase inhibitors. Part II. Second-generation analogues with enhanced potency, selectivity, and pharmacodynamic modulation in vivo
Burch, Jason D; Barrett, Kathy; Chen, Yuan; DeVoss, Jason; Eigenbrot, Charles; Goldsmith, Richard; Ismaili, M Hicham A; Lau, Kevin; Lin, Zhonghua; Ortwine, Daniel F
Journal of medicinal chemistry 58 (9) (20153806-3816
 
Discovery of (1 R, 2 S)-2-{[(2, 4-Dimethylpyrimidin-5-yl) oxy] methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl) cyclopropanecarboxamide (E2006): A Potent and Efficacious Oral Orexin Receptor Antagonist
Yoshida, Yu; Naoe, Yoshimitsu; Terauchi, Taro; Ozaki, Fumihiro; Doko, Takashi; Takemura, Ayumi; Tanaka, Toshiaki; Sorimachi, Keiichi; Beuckmann, Carsten T; Suzuki, Michiyuki
Journal of medicinal chemistry 58 (11) (20154648-4664
 
Discovery of 1, 1′-Biphenyl-4-sulfonamides as a New Class of Potent and Selective Carbonic Anhydrase XIV Inhibitors
La Regina, Giuseppe; Coluccia, Antonio; Famiglini, Valeria; Pelliccia, Sveva; Monti, Ludovica; Vullo, Daniela; Nuti, Elisa; Alterio, Vincenzo; De Simone, Giuseppina; Monti, Simona Maria
Journal of medicinal chemistry 58 (21) (20158564-8572
 
A journey around the medicinal chemistry of hepatitis C virus inhibitors targeting NS4B: from target to preclinical drug candidates
Cannalire, Rolando; Barreca, Maria Letizia; Manfroni, Giuseppe; Cecchetti, Violetta
Journal of medicinal chemistry 59 (1) (201516-41
 
Probing the S2′ Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates
Kurbanov, Elbek K; Chiu, Ting-Lan; Solberg, Jonathan; Francis, Subhashree; Maize, Kimberly M; Fernandez, Jenna; Johnson, Rodney L; Hawkinson, Jon E; Walters, Michael A; Finzel, Barry C
Journal of medicinal chemistry 58 (21) (20158723-8733
 
Understanding our love affair with p-chlorophenyl: present day implications from historical biases of reagent selection
Brown, Dean G; Gagnon, Moriah M; Boström, Jonas
Journal of medicinal chemistry 58 (5) (20152390-2405
 
Structural investigation of B-Raf paradox breaker and inducer inhibitors
Arora, Rohit; Di Michele, Michela; Stes, Elisabeth; Vandermarliere, Elien; Martens, Lennart; Gevaert, Kris; Van Heerde, Erika; Linders, Joannes TM; Brehmer, Dirk; Jacoby, Edgar
Journal of medicinal chemistry 58 (4) (20151818-1831
 
Design and synthesis of orally bioavailable aminopyrrolidinone histone deacetylase 6 inhibitors
Lin, Xianfeng; Chen, Wenming; Qiu, Zongxing; Guo, Lei; Zhu, Wei; Li, Wentao; Wang, Zhanguo; Zhang, Weixing; Zhang, Zhenshan; Rong, Yiping
Journal of medicinal chemistry 58 (6) (20152809-2820
 
New multifunctional melatonin-derived benzylpyridinium bromides with potent cholinergic, antioxidant, and neuroprotective properties as innovative drugs for Alzheimer's disease
Luo, Xiao-Ting; Wang, Chun-Ming; Liu, Yun; Huang, Zhen-Guang
European Journal of Medicinal Chemistry 103 (2015302-311
 
Synthesis of dihydropyrimidine α, γ-diketobutanoic acid derivatives targeting HIV integrase
Sari, Ozkan; Roy, Vincent; Métifiot, Mathieu; Marchand, Christophe; Pommier, Yves; Bourg, Stéphane; Bonnet, Pascal; Schinazi, Raymond F; Agrofoglio, Luigi A
European journal of medicinal chemistry 104 (2015127-138
 
Converting maslinic acid into an effective inhibitor of acylcholinesterases
Schwarz, Stefan; Loesche, Anne; Lucas, Susana Dias; Sommerwerk, Sven; Serbian, Immo; Siewert, Bianka; Pianowski, Elke; Csuk, René
European journal of medicinal chemistry 103 (2015438-445
 
Synthesis and biological evaluation of new pyrazol-4-ylpyrimidine derivatives as potential ROS1 kinase inhibitors
Abdelazem, Ahmed Z; Al-Sanea, Mohammad M; Park, Byung Sun; Park, Hye Mi; Yoo, Kyung Ho; Sim, Taebo; Park, Jong Bae; Lee, Seung-Hoon; Lee, So Ha
European journal of medicinal chemistry 90 (2015195-208
 
Docking and binding free energy calculations of sirtuin inhibitors
Karaman, Berin; Sippl, Wolfgang
European journal of medicinal chemistry 93 (2015584-598
 
Synthesis of novel inhibitors of α-glucosidase based on the benzothiazole skeleton containing benzohydrazide moiety and their molecular docking studies
Taha, Muhammad; Ismail, Nor Hadiani; Lalani, Salima; Fatmi, Muhammad Qaiser; Siddiqui, Salman; Khan, Khalid Mohammed; Imran, Syahrul; Choudhary, Muhammad Iqbal
European journal of medicinal chemistry 92 (2015387-400
 
Synthesis and biological evaluation of novel 5-(hydroxamic acid) methyl oxazolidinone derivatives
Phillips, Oludotun A; D'Silva, Roselyn; Bahta, Teklu O; Sharaf, Leyla H; Udo, Edet E; Benov, Ludmil; Walters, D Eric
European journal of medicinal chemistry 106 (2015120-131
 
Synthesis and structure–activity relationship of aminoarylthiazole derivatives as correctors of the chloride transport defect in cystic fibrosis
Pesce, Emanuela; Bellotti, Marta; Liessi, Nara; Guariento, Sara; Damonte, Gianluca; Cichero, Elena; Galatini, Andrea; Salis, Annalisa; Gianotti, Ambra; Pedemonte, Nicoletta
European journal of medicinal chemistry 99 (201514-35
 
Discovery of InhA inhibitors with anti-mycobacterial activity through a matched molecular pair approach
Kanetaka, Hironori; Koseki, Yuji; Taira, Junichi; Umei, Tomohiro; Komatsu, Hideyuki; Sakamoto, Hiroshi; Gulten, Gulcin; Sacchettini, James C; Kitamura, Mitsuru; Aoki, Shunsuke
European journal of medicinal chemistry 94 (2015378-385
 
Identification of fused 16β, 17β-oxazinone-estradiol derivatives as a new family of non-estrogenic 17β-hydroxysteroid dehydrogenase type 1 inhibitors
Maltais, René; Trottier, Alexandre; Delhomme, Audrey; Barbeau, Xavier; Lagüe, Patrick; Poirier, Donald
European journal of medicinal chemistry 93 (2015470-480
 
Cu (I) catalyzed alkyne-azide 1, 3-dipolar cycloaddition (CuAAC): Synthesis of 17α-[1-(substituted phenyl)-1, 2, 3-triazol-4-yl]-19-nor-testosterone-17β-yl acetates targeting progestational and antipro-liferative activities
Mohamed, ZH; El-Koussi, Nawal A; Mahfouz, Nadia M; Youssef, Adel F; Jaleel, Gehad A Abdel; Shouman, Samia A
European journal of medicinal chemistry 97 (201575-82
 
Design, synthesis and bioevaluation of novel 6-(4-Hydroxypiperidino) naphthalen-2-ol-based potential Selective Estrogen Receptor Modulators for breast cancer
Jha, Amitabh; Yadav, Yogesh; Naidu, Ajay B; Rao, V Kameswara; Kumar, Anil; Parmar, Virinder S; MacDonald, William J; Too, Catherine KL; Balzarini, Jan; Barden, Christopher J
European journal of medicinal chemistry 92 (2015103-114
 
Screening of synthetic and natural product databases: Identification of novel androgens and antiandrogens
Bobach, Claudia; Tennstedt, Stephanie; Palberg, Kristin; Denkert, Annika; Brandt, Wolfgang; de Meijere, Armin; Seliger, Barbara; Wessjohann, Ludger A
European journal of medicinal chemistry 90 (2015267-279
 
Design, synthesis and 3D-QSAR studies of novel 1, 4-dihydropyridines as TGFβ/Smad inhibitors
Längle, Daniel; Marquardt, Viktoria; Heider, Elena; Vigante, Brigita; Duburs, Gunars; Luntena, Iveta; Flötgen, Dirk; Golz, Christopher; Strohmann, Carsten; Koch, Oliver
European journal of medicinal chemistry 95 (2015249-266
 
Design, synthesis, biological evaluation and molecular docking studies of phenylpropanoid derivatives as potent anti-hepatitis B virus agents
Liu, Sheng; Wei, Wanxing; Li, Yubin; Liu, Xu; Cao, Xiaoji; Lei, Kechan; Zhou, Min
European journal of medicinal chemistry 95 (2015473-482
 
A facile and novel synthesis of N 2-, C 6-substituted pyrazolo [3, 4-d] pyrimidine-4 carboxylate derivatives as adenosine receptor antagonists
Venkatesan, G; Paira, P; Cheong, SL; Federico, S; Klotz, KN; Spalluto, G; Pastorin, G
European journal of medicinal chemistry 92 (2015784-798
 
Exploring the 7-oxo-thiazolo [5, 4-d] pyrimidine core for the design of new human adenosine A 3 receptor antagonists. Synthesis, molecular modeling studies and pharmacological evaluation
Varano, Flavia; Catarzi, Daniela; Squarcialupi, Lucia; Betti, Marco; Vincenzi, Fabrizio; Ravani, Annalisa; Varani, Katia; Dal Ben, Diego; Thomas, Ajiroghene; Volpini, Rosaria
European journal of medicinal chemistry 96 (2015105-121
 
Exploring new selective 3-benzylquinoxaline-based MAO-A inhibitors: Design, synthesis, biological evaluation and docking studies
Khattab, Sherine N; Moneim, Shimaa AH Abdel; Bekhit, Adnan A; El Massry, Abdel Moneim; Hassan, Seham Y; El-Faham, Ayman; Ahmed, Hany Emary Ali; Amer, Adel
European journal of medicinal chemistry 93 (2015308-320
 
Design, synthesis and biological evaluation of novel 5-oxo-2-thioxoimidazolidine derivatives as potent androgen receptor antagonists
Ivachtchenko, Alexandre V; Ivanenkov, Yan A; Mitkin, Oleg D; Vorobiev, Anton A; Kuznetsova, Irina V; Shevkun, Natalia A; Koryakova, Angela G; Karapetian, Ruben N; Trifelenkov, Andrey S; Kravchenko, Dmitry V
European journal of medicinal chemistry 99 (201551-66
 
Pyrazoloquinazolines: synthetic strategies and bioactivities
Garg, Mansi; Chauhan, Monika; Singh, Pankaj Kumar; Alex, Jimi Marin; Kumar, Raj
European journal of medicinal chemistry 97 (2015444-461
 
Identification of novel aminothiazole and aminothiadiazole conjugated cyanopyridines as selective CHK1 inhibitors
Gomha, Sobhi M; Abdulla, Mohamed M; Abou-Seri, Sahar M
European journal of medicinal chemistry 92 (2015459-470
 
Advances in tetrahydropyrido [1, 2-a] isoindolone (valmerins) series: potent glycogen synthase kinase 3 and cyclin dependent kinase 5 inhibitors
Boulahjar, Rajâa; Ouach, Aziz; Bourg, Stéphane; Bonnet, Pascal; Lozach, Olivier; Meijer, Laurent; Guguen-Guillouzo, Christiane; Le Guevel, Rémy; Lazar, Saïd; Akssira, Mohamed
European journal of medicinal chemistry 101 (2015274-287
 
Purinergic P2X receptors: structural models and analysis of ligand-target interaction
Dal Ben, Diego; Buccioni, Michela; Lambertucci, Catia; Marucci, Gabriella; Thomas, Ajiroghene; Volpini, Rosaria
European journal of medicinal chemistry 89 (2015561-580
 
Synthesis, biological investigation and molecular docking study of N-malonyl-1, 2-dihydroisoquinoline derivatives as brain specific and shelf-stable MAO inhibitors
El-Gaber, Mohammed K Abd; Hassan, Hoda Y; Mahfouz, Nadia M; Farag, Hassan H; Bekhit, Adnan A
European journal of medicinal chemistry 93 (2015481-491
 
Design, synthesis and biological evaluation of novel condensed pyrrolo [1, 2-c] pyrimidines featuring morpholine moiety as PI3Kα inhibitors
Ibrahim, Marwa A; Abou-Seri, Sahar M; Hanna, Mona M; Abdalla, Mohamed M; El Sayed, Nehad A
European journal of medicinal chemistry 99 (20151-13
 
Ferroquine and its derivatives: new generation of antimalarial agents
Wani, Waseem A; Jameel, Ehtesham; Baig, Umair; Mumtazuddin, Syed; Hun, Lee Ting
European journal of medicinal chemistry 101 (2015534-551
 
Functionalized tetrahydro-1H-pyrido [4, 3-b] indoles: A novel chemotype with Sirtuin 2 inhibitory activity
Yang, Tianming; Chen, Xiao; Jin, Hai-xiao; Sethi, Gautam; Go, Mei-Lin
European journal of medicinal chemistry 92 (2015145-155
 
Synthesis and biological evaluation of new curcumin analogues as antioxidant and antitumor agents: Molecular modeling study
Bayomi, Said M; El-Kashef, Hassan A; El-Ashmawy, Mahmoud B; Nasr, Magda NA; El-Sherbeny, Magda A; Abdel-Aziz, Naglaa I; Magda, A-A; Suddek, Ghada M; El-Messery, Shahenda M; Ghaly, Mariam A
European journal of medicinal chemistry 101 (2015584-594
 
Multifunctional tacrine–trolox hybrids for the treatment of Alzheimer's disease with cholinergic, antioxidant, neuroprotective and hepatoprotective properties
Xie, Sai-Sai; Lan, Jin-Shuai; Wang, Xiao-Bing; Jiang, Neng; Dong, Ge; Li, Zhong-Rui; Wang, Kelvin DG; Guo, Ping-Ping; Kong, Ling-Yi
European journal of medicinal chemistry 93 (201542-50
 
New heterocyclic hybrids of pyrazole and its bioisosteres: Design, synthesis and biological evaluation as dual acting antimalarial-antileishmanial agents
Bekhit, Adnan A; Hassan, Ahmed MM; El Razik, Heba A Abd; El-Miligy, Mostafa MM; El-Agroudy, Eman J; Bekhit, Alaa El-Din A
European journal of medicinal chemistry 94 (201530-44
 
Multi-target tacrine-coumarin hybrids: Cholinesterase and monoamine oxidase B inhibition properties against Alzheimer's disease
Xie, Sai-Sai; Wang, Xiaobing; Jiang, Neng; Yu, Wenying; Wang, Kelvin DG; Lan, Jin-Shuai; Li, Zhong-Rui; Kong, Ling-Yi
European journal of medicinal chemistry 95 (2015153-165
 
Comparison of predicted extinction coefficients of monoclonal antibodies with experimental values as measured by the Edelhoch method
Maity, Haripada; Wei, Alex; Chen, Ethan; Haidar, Jaafar N; Srivastava, Arvind; Goldstein, Joel
International journal of biological macromolecules 77 (2015260-265
 
Impact of Q139R substitution of MEB4-Cry2Aa toxin on its stability, accessibility and toxicity against Ephestia kuehniella
Nouha, Abdelmalek; Sameh, Sellami; Fakher, Frikha; Slim, Tounsi; Souad, Rouis
International journal of biological macromolecules 81 (2015701-709
 
Molecular mechanism on cadmium-induced activity changes of catalase and superoxide dismutase
Wang, Jing; Zhang, Hao; Zhang, Tong; Zhang, Rui; Liu, Rutao; Chen, Yadong
International journal of biological macromolecules 77 (201559-67
 
Inhibition of amyloid fibril formation and cytotoxicity by a chemical analog of Curcumin as a stable inhibitor
Ramshini, Hassan; Ebrahim-Habibi, Azadeh
International journal of biological macromolecules 78 (2015396-404
 
The interaction of amino acids, peptides, and proteins with DNA
Solovyev, Andrey Y; Tarnovskaya, Svetlana I; Chernova, Irina A; Shataeva, Larisa K; Skorik, Yury A
International journal of biological macromolecules 78 (201539-45
 
BCL:: C onf: small molecule conformational sampling using a knowledge based rotamer library
Kothiwale, Sandeepkumar; Mendenhall, Jeffrey L; Meiler, Jens
Journal of cheminformatics 7 (1) (20151
 
Predicting volume of distribution with decision tree-based regression methods using predicted tissue: plasma partition coefficients
Freitas, Alex A; Limbu, Kriti; Ghafourian, Taravat
Journal of cheminformatics 7 (1) (20151
 
Creation of a free, Internet-accessible database: the Multiple Target Ligand Database
Chen, Chao; He, Yang; Wu, Jianhui; Zhou, Jinming
Journal of cheminformatics 7 (1) (20151
 
When drug discovery meets web search: Learning to Rank for ligand-based virtual screening
Zhang, Wei; Ji, Lijuan; Chen, Yanan; Tang, Kailin; Wang, Haiping; Zhu, Ruixin; Jia, Wei; Cao, Zhiwei; Liu, Qi
Journal of cheminformatics 7 (1) (20151
 
Nudix hydrolases degrade protein-conjugated ADP-ribose
Daniels, Casey M; Thirawatananond, Puchong; Ong, Shao-En; Gabelli, Sandra B; Leung, Anthony KL
Scientific reports 5 (2015)
 
Structural and computational analysis of peptide recognition mechanism of class-C type penicillin binding protein, alkaline D-peptidase from Bacillus cereus DF4-B
Nakano, Shogo; Okazaki, Seiji; Ishitsubo, Erika; Kawahara, Nobuhiro; Komeda, Hidenobu; Tokiwa, Hiroaki; Asano, Yasuhisa
Scientific reports 5 (2015)
 
Inhibition of human GLUT1 and GLUT5 by plant carbohydrate products; insights into transport specificity
Thompson, Alayna M George; Iancu, Cristina V; Nguyen, Thi Thanh Hanh; Kim, Doman; Choe, Jun-yong
Scientific reports 5 (2015)
 
In silico mechanistic analysis of IRF3 inactivation and high-risk HPV E6 species-dependent drug response
Shah, Masaud; Anwar, Muhammad Ayaz; Park, Seolhee; Jafri, Syyada Samra; Choi, Sangdun
Scientific reports 5 (2015)
 
Development of novel triazolo-thiadiazoles from heterogeneous “green” catalysis as protein tyrosine phosphatase 1B inhibitors
Baburajeev, CP; Mohan, Chakrabhavi Dhananjaya; Ananda, Hanumappa; Rangappa, Shobith; Fuchs, Julian E; Jagadish, Swamy; Siveen, Kodappully Sivaraman; Chinnathambi, Arunachalam; Alharbi, Sulaiman Ali; Zayed, ME
Scientific reports 5 (2015)
 
Distinctive effect on nerve growth factor-induced PC12 cell neurite outgrowth by two unique neolignan enantiomers from Illicium merrillianum
Tian, Xinhui; Yue, Rongcai; Zeng, Huawu; Li, Honglin; Shan, Lei; He, Weiwei; Shen, Yunheng; Zhang, Weidong
Scientific reports 5 (2015)
 
Mitochondrial ADP/ATP exchange inhibition: a novel off-target mechanism underlying ibipinabant-induced myotoxicity
Schirris, Tom JJ; Ritschel, Tina; Renkema, G Herma; Willems, Peter HGM; Smeitink, Jan AM; Russel, Frans GM
Scientific reports 5 (2015)
 
Peptides derived from CXCL8 based on in silico analysis inhibit CXCL8 interactions with its receptor CXCR1
Jiang, Shinn-Jong; Liou, Je-Wen; Chang, Chun-Chun; Chung, Yi; Lin, Lee-Fong; Hsu, Hao-Jen
Scientific reports 5 (2015)
 
New ambuic acid derivatives from the solid culture of Pestalotiopsis neglecta and their nitric oxide inhibitory activity
Qi, Qiu-Yue; Li, Er-Wei; Han, Jun-Jie; Pei, Yun-Fei; Ma, Ke; Bao, Li; Huang, Ying; Zhao, Feng; Liu, Hong-Wei
Scientific reports 5 (2015)
 
Molecular evolution of the VP1, VP2, and VP3 genes in human rhinovirus species C
Kuroda, Makoto; Niwa, Shoichi; Sekizuka, Tsuyoshi; Tsukagoshi, Hiroyuki; Yokoyama, Masaru; Ryo, Akihide; Sato, Hironori; Kiyota, Naoko; Noda, Masahiro; Kozawa, Kunihisa
Scientific reports 5 (2015)
 
Lys39-lysophosphatidate carbonyl oxygen interaction locks LPA1 N-terminal cap to the orthosteric Site and partners Arg124 during receptor activation
Omotuyi, Olaposi I; Nagai, Jun; Ueda, Hiroshi
Scientific reports 5 (2015)
 
Homo-[bgr]-amino acid containing MBP (85-99) analogs alleviate experimental autoimmune encephalomyelitis
Kant, Ravi; Pasi, Shweta; Surolia, Avadhesha
Scientific reports 5 (2015)
 
Computational solvent mapping in structure-based drug design
Hall, David R; Enyedy, Istvan J
Future medicinal chemistry 7 (3) (2015337-353
 
In silico prediction of hERG inhibition
Jing, Yankang; Easter, Alison; Peters, David; Kim, Norman; Enyedy, Istvan J
Future medicinal chemistry 7 (5) (2015571-586
 
Propargylamine as functional moiety in the design of multifunctional drugs for neurodegenerative disorders: MAO inhibition and beyond
Zindo, Frank T; Joubert, Jacques; Malan, Sarel F
Future medicinal chemistry 7 (5) (2015609-629
 
Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment Scholz, Christoph; Knorr, Sabine; Hamacher, Kay; Schmidt
Step-by, DOCKTITE-A Highly Versatile
Journal of Chemical Information and Modeling 55 (2) (2015398-406
 
AlphaSpace: fragment-centric topographical mapping to target protein–protein interaction interfaces
Rooklin, David; Wang, Cheng; Katigbak, Joseph; Arora, Paramjit S; Zhang, Yingkai
Journal of chemical information and modeling 55 (8) (20151585-1599
 
Role of water in ligand binding to maltose-binding protein: insight from a new docking protocol based on the 3D-RISM-KH molecular theory of solvation
Huang, WenJuan; Blinov, Nikolay; Wishart, David S; Kovalenko, Andriy
Journal of chemical information and modeling 55 (2) (2015317-328
 
Computational polypharmacology analysis of the heat shock protein 90 interactome
Anighoro, Andrew; Stumpfe, Dagmar; Heikamp, Kathrin; Beebe, Kristin; Neckers, Leonard M; Bajorath, Jürgen; Rastelli, Giulio
Journal of chemical information and modeling 55 (3) (2015676-686
 
Evaluating free energies of binding and conservation of crystallographic waters using SZMAP
Bayden, Alexander S; Moustakas, Demetri T; Joseph-McCarthy, Diane; Lamb, Michelle L
Journal of chemical information and modeling 55 (8) (20151552-1565
 
DOCKTITE A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment
Scholz, Christoph; Knorr, Sabine; Hamacher, Kay; Schmidt, Boris
Journal of chemical information and modeling 55 (2) (2015398-406
 
FOCUS Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists
Stiefl, Nikolaus; Gedeck, Peter; Chin, Donovan; Hunt, Peter; Lindvall, Mika; Spiegel, Katrin; Springer, Clayton; Biller, Scott; Buenemann, Christoph; Kanazawa, Takanori
Journal of chemical information and modeling 55 (4) (2015896-908
 
Peng: a neural gas-based approach for pharmacophore elucidation. method design, validation, and virtual screening for novel ligands of lta4h
Moser, Daniel; Wittmann, Sandra K; Kramer, Jan; Blöcher, René; Achenbach, Janosch; Pogoryelov, Denys; Proschak, Ewgenij
Journal of chemical information and modeling 55 (2) (2015284-293
 
Evaluation of a Semi-Automated Workflow for Fragment Growing
Pirard, Bernard; Ertl, Peter
Journal of chemical information and modeling 55 (1) (2015180-193
 
eCounterscreening: Using QSAR Predictions to Prioritize Testing for Off-Target Activities and Setting the Balance between Benefit and Risk
Sheridan, Robert P; McMasters, Daniel R; Voigt, Johannes H; Wildey, Mary Jo
Journal of chemical information and modeling 55 (2) (2015231-238
 
Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization
Gao, Cen; Thorsteinson, Nels; Watson, Ian; Wang, Jibo; Vieth, Michal
Journal of chemical information and modeling 55 (7) (20151460-1468
 
Coiled-coils in phage display screening: insight into exceptional selectivity provided by molecular dynamics
Mortier, Jérémie; Nyakatura, Elisabeth K; Reimann, Oliver; Huhmann, Susanne; Daldrop, Jan O; Baldauf, Carsten; Wolber, Gerhard; Miettinen, Markus S; Koksch, Beate
Journal of chemical information and modeling 55 (3) (2015495-500
 
Integration of ligand field molecular mechanics in tinker
Foscato, Marco; Deeth, Robert J; Jensen, Vidar R
Journal of chemical information and modeling 55 (6) (20151282-1290
 
Pharmacophore modeling using site-identification by ligand competitive saturation (silcs) with multiple probe molecules
Yu, Wenbo; Lakkaraju, Sirish Kaushik; Raman, E Prabhu; Fang, Lei; MacKerell Jr, Alexander D
Journal of chemical information and modeling 55 (2) (2015407-420
 
VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs
Weber, Julia; Achenbach, Janosch; Moser, Daniel; Proschak, Ewgenij
Journal of chemical information and modeling 55 (2) (2015207-213
 
In Silico Exploration for New Antimalarials: Arylsulfonyloxy Acetimidamides as Prospective Agents
Verma, Saroj; Debnath, Utsab; Agarwal, Pooja; Srivastava, Kumkum; Prabhakar, Yenamandra S
Journal of chemical information and modeling 55 (8) (20151708-1719
 
Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints
Zaretzki, Jed; Boehm, Kevin M; Swamidass, S Joshua
Journal of chemical information and modeling 55 (5) (2015972-982
 
Evaluating the potential of halogen bonding in molecular design: automated scaffold decoration using the new scoring function XBScore
Zimmermann, Markus O; Lange, Andreas; Boeckler, Frank M
Journal of chemical information and modeling 55 (3) (2015687-699
 
First-principles molecular structure search with a genetic algorithm
Supady, Adriana; Blum, Volker; Baldauf, Carsten
Journal of chemical information and modeling 55 (11) (20152338-2348
 
Recursive Random Forests Enable Better Predictive Performance and Model Interpretation than Variable Selection by LASSO
Zhu, Xiang-Wei; Xin, Yan-Jun; Ge, Hui-Lin
Journal of chemical information and modeling 55 (4) (2015736-746
 
Design, synthesis, biological evaluation and molecular docking studies of novel benzofuran–pyrazole derivatives as anticancer agents
El-Karim, Somaia S Abd; Anwar, Manal M; Mohamed, Neama A; Nasr, Tamer; Elseginy, Samia A
Bioorganic Chemistry 63 (20151-12
 
Synthesis, in vitro evaluation and molecular docking studies of biscoumarin thiourea as a new inhibitor of α-glucosidases
Zawawi, Nik Khairunissa Nik Abdullah; Taha, Muhammad; Ahmat, Norizan; Ismail, Nor Hadiani; Wadood, Abdul; Rahim, Fazal; Rehman, Ashfaq Ur
Bioorganic chemistry 63 (201536-44
 
Synthesis, molecular docking, acetylcholinesterase and butyrylcholinesterase inhibitory potential of thiazole analogs as new inhibitors for Alzheimer disease
Rahim, Fazal; Javed, Muhammad Tariq; Ullah, Hayat; Wadood, Abdul; Taha, Muhammad; Ashraf, Muhammad; Khan, Muhammad Anas; Khan, Fahad; Mirza, Salma; Khan, Khalid M
Bioorganic chemistry 62 (2015106-116
 
Synthesis of 4-thiazolidinone analogs as potent in vitro anti-urease agents
Rahim, Fazal; Zaman, Khalid; Ullah, Hayat; Taha, Muhammad; Wadood, Abdul; Javed, Muhammad Tariq; Rehman, Wajid; Ashraf, Muhammad; Uddin, Reaz; Uddin, Imad
Bioorganic chemistry 63 (2015123-131
 
Evaluation of 2-indolcarbohydrazones as potent α-glucosidase inhibitors, in silico studies and DFT based stereochemical predictions
Taha, Muhammad; Ismail, Nor Hadiani; Javaid, Kulsoom; Imran, Syahrul; Wadood, Abdul; Ali, Muhammad; Khan, Khalid Mohammed; Saad, Syed Muhammad; Rahim, Fazal; Choudhary, M Iqbal
Bioorganic chemistry 63 (201524-35
 
Synthesis, molecular docking and anti-inflammatory screening of novel quinoline incorporated pyrazole derivatives using the Pfitzinger reaction II
El-Feky, Said AH; El-Samii, Zakaria K Abd; Osman, Nermine A; Lashine, Jasmine; Kamel, Mohamed A; Thabet, Hamdy Kh
Bioorganic chemistry 58 (2015104-116
 
Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors
Hameed, Abdul; Khan, Khalid Mohammed; Zehra, Syeda Tazeen; Ahmed, Ramasa; Shafiq, Zahid; Bakht, Syeda Mahwish; Yaqub, Muhammad; Hussain, Mazhar; de León, Antonio de la Vega; Furtmann, Norbert
Bioorganic chemistry 61 (201551-57
 
Synthesis, molecular docking and antitumor activity of novel pyrrolizines with potential as EGFR-TK inhibitors
Belal, Amany
Bioorganic chemistry 59 (2015124-129
 
Development of novel adenosine receptor ligands based on the 3-amidocoumarin scaffold
Matos, Maria J; Vilar, Santiago; Kachler, Sonja; Celeiro, Maria; Vazquez-Rodriguez, Saleta; Santana, Lourdes; Uriarte, Eugenio; Hripcsak, George; Borges, Fernanda; Klotz, Karl-Norbert
Bioorganic chemistry 61 (20151-6
 
An integrated suite of modeling tools that empower scientists in structure-and property-based drug design
Feng, Jianwen A; Aliagas, Ignacio; Bergeron, Philippe; Blaney, Jeff M; Bradley, Erin K; Koehler, Michael FT; Lee, Man-Ling; Ortwine, Daniel F; Tsui, Vickie; Wu, Johnny
Journal of computer-aided molecular design 29 (6) (2015511-523
 
Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands
Lewis, Stephanie N; Garcia, Zulma; Hontecillas, Raquel; Bassaganya-Riera, Josep; Bevan, David R
Journal of computer-aided molecular design 29 (5) (2015421-439
 
Introducing the ‘active search’method for iterative virtual screening
Garnett, Roman; Gärtner, Thomas; Vogt, Martin; Bajorath, Jürgen
Journal of computer-aided molecular design 29 (4) (2015305-314
 
Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase
Andersson, C David; Hillgren, J Mikael; Lindgren, Cecilia; Qian, Weixing; Akfur, Christine; Berg, Lotta; Ekström, Fredrik; Linusson, Anna
Journal of computer-aided molecular design 29 (3) (2015199-215
 
Prediction and interpretation of the lipophilicity of small peptides
Visconti, Alessia; Ermondi, Giuseppe; Caron, Giulia; Esposito, Roberto
Journal of computer-aided molecular design 29 (4) (2015361-370
 
Models of protein–ligand crystal structures: trust, but verify
Deller, Marc C; Rupp, Bernhard
Journal of computer-aided molecular design 29 (9) (2015817-836
 
Visualization of multi-property landscapes for compound selection and optimization
de León, Antonio de la Vega; Kayastha, Shilva; Dimova, Dilyana; Schultz, Thomas; Bajorath, Jürgen
Journal of computer-aided molecular design 29 (8) (2015695-705
 
Sevoflurane-Sulfobutylether-β-Cyclodextrin Complex: Preparation, Characterization, Cellular Toxicity, Molecular Modeling and Blood-Brain Barrier Transport Studies
Shityakov, Sergey; Puskás, István; Pápai, Katalin; Salvador, Ellaine; Roewer, Norbert; Förster, Carola; Broscheit, Jens-Albert
Molecules 20 (6) (201510264-10279
 
Prediction of Placental Barrier Permeability: A Model Based on Partial Least Squares Variable Selection Procedure
Zhang, Yong-Hong; Xia, Zhi-Ning; Yan, Li; Liu, Shu-Shen
Molecules 20 (5) (20158270-8286
 
DockBench: an integrated informatic platform bridging the gap between the robust validation of docking protocols and virtual screening simulations
Cuzzolin, Alberto; Sturlese, Mattia; Malvacio, Ivana; Ciancetta, Antonella; Moro, Stefano
Molecules 20 (6) (20159977-9993
 
A Combined Molecular Docking/Dynamics Approach to Probe the Binding Mode of Cancer Drugs with Cytochrome P450 3A4
Panneerselvam, Suresh; Yesudhas, Dhanusha; Durai, Prasannavenkatesh; Anwar, Muhammad Ayaz; Gosu, Vijayakumar; Choi, Sangdun
Molecules 20 (8) (201514915-14935
 
Synthesis and Evaluation of Paeonol Derivatives as Potential Multifunctional Agents for the Treatment of Alzheimer’s Disease
Zhou, An; Wu, Hongfei; Pan, Jian; Wang, Xuncui; Li, Jiaming; Wu, Zeyu; Hui, Ailing
Molecules 20 (1) (20151304-1318
 
Synthesis and Pharmacophore Modelling of 2, 6, 9-Trisubstituted Purine Derivatives and Their Potential Role as Apoptosis-Inducing Agents in Cancer Cell Lines
Calderón-Arancibia, Jeannette; Espinosa-Bustos, Christian; Cañete-Molina, Álvaro; Tapia, Ricardo A; Faúndez, Mario; Torres, Maria Jose; Aguirre, Adam; Paulino, Margot; Salas, Cristian O
Molecules 20 (4) (20156808-6826
 
S4MPLE—Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking
Hoffer, Laurent; Chira, Camelia; Marcou, Gilles; Varnek, Alexandre; Horvath, Dragos
Molecules 20 (5) (20158997-9028
 
Synthesis, bioactivity, molecular docking and POM analyses of novel substituted thieno [2, 3-b] thiophenes and related congeners
Mabkhot, Yahia N; Aldawsari, Fahad D; Al-Showiman, Salim S; Barakat, Assem; Hadda, Taibi Ben; Mubarak, Mohammad S; Naz, Sehrish; Ul-Haq, Zaheer; Rauf, Abdur
Molecules 20 (2) (20151824-1841
 
Synthesis and in silico evaluation of novel compounds for PET-based investigations of the norepinephrine transporter
Neudorfer, Catharina; Seddik, Amir; Shanab, Karem; Jurik, Andreas; Rami-Mark, Christina; Holzer, Wolfgang; Ecker, Gerhard; Mitterhauser, Markus; Wadsak, Wolfgang; Spreitzer, Helmut
Molecules 20 (1) (20151712-1730
 
Structure based modeling of small molecules binding to the TLR7 by atomistic level simulations
Gentile, Francesco; Deriu, Marco A; Licandro, Ginevra; Prunotto, Alessio; Danani, Andrea; Tuszynski, Jack A
Molecules 20 (5) (20158316-8340
 
Design, Synthesis and Evaluation of Novel Phthalimide Derivatives as in Vitro Anti-Microbial, Anti-Oxidant and Anti-Inflammatory Agents
Lamie, Phoebe F; Philoppes, John N; El-Gendy, Ahmed O; Rarova, Lucie; Gruz, Jiri
Molecules 20 (9) (201516620-16642
 
Drug Discovery of Host CLK1 Inhibitors for Influenza Treatment
Zu, Mian; Li, Chao; Fang, Jian-Song; Lian, Wen-Wen; Liu, Ai-Lin; Zheng, Li-Shu; Du, Guan-Hua
Molecules 20 (11) (201519735-19747
 
New diethyl ammonium salt of thiobarbituric acid derivative: Synthesis, molecular structure investigations and docking studies
Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M; Lotfy, Gehad; Ghabbour, Hazem A; Fun, Hoong-Kun; Wadood, Abdul; Warad, Ismail; Sloop, Joseph C
Molecules 20 (11) (201520642-20658
 
Anti-inflammatory screening and molecular modeling of some novel coumarin derivatives
El-Haggar, Radwan; Al-Wabli, Reem I
Molecules 20 (4) (20155374-5391
 
Pharmacophore models and pharmacophore-based virtual screening: Concepts and applications exemplified on hydroxysteroid dehydrogenases
Kaserer, Teresa; Beck, Katharina R; Akram, Muhammad; Odermatt, Alex; Schuster, Daniela
Molecules 20 (12) (201522799-22832
 
In Silico Identification and in Vitro Activity of Novel Natural Inhibitors of Trypanosoma brucei Glyceraldehyde-3-phosphate-dehydrogenase
Herrmann, Fabian C; Lenz, Mairin; Jose, Joachim; Kaiser, Marcel; Brun, Reto; Schmidt, Thomas J
Molecules 20 (9) (201516154-16169
 
Indolo [3, 2‐c] quinoline G‐Quadruplex Stabilizers: a Structural Analysis of Binding to the Human Telomeric G‐Quadruplex
Lavrado, João; Ohnmacht, Stephan A; Correia, Isabel; Leitão, Clara; Pisco, Sílvia; Gunaratnam, Mekala; Moreira, Rui; Neidle, Stephen; dos Santos, Daniel JVA; Paulo, Alexandra
ChemMedChem 10 (5) (2015836-849
 
Computer‐Guided Design, Synthesis, and Biological Evaluation of Quinoxalinebisarylureas as FLT3 Inhibitors
Göring, Stefan; Bensinger, Dennis; Naumann, Eva C; Schmidt, Boris
ChemMedChem 10 (3) (2015511-522
 
Scaffold identification of a new class of potent and selective BCRP inhibitors
Marighetti, Federico; Steggemann, Kerstin; Karbaum, Maria; Wiese, Michael
ChemMedChem 10 (4) (2015742-751
 
Optimization of 1, 2, 5‐Thiadiazole Carbamates as Potent and Selective ABHD6 Inhibitors
Patel, Jayendra Z; Nevalainen, Tapio J; Savinainen, Juha R; Adams, Yahaya; Laitinen, Tuomo; Runyon, Robert S; Vaara, Miia; Ahenkorah, Stephen; Kaczor, Agnieszka A; Navia‐Paldanius, Dina
ChemMedChem 10 (2) (2015253-265
 
Merging Allosteric and Active Site Binding Motifs: De novo Generation of Target Selectivity and Potency via Natural‐Product‐Derived Fragments
Lanz, Jan; Riedl, Rainer
ChemMedChem 10 (3) (2015451-454
 
Active site mapping of human cathepsin F with dipeptide nitrile inhibitors
Schmitz, Janina; Furtmann, Norbert; Ponert, Moritz; Frizler, Maxim; Löser, Reik; Bartz, Ulrike; Bajorath, Jürgen; Gütschow, Michael
ChemMedChem 10 (8) (20151365-1377
 
Defined nanoscale chemistry influences delivery of peptido-toxins for cancer therapy
Misra, Santosh K; Ye, Mao; Kim, Sumin; Pan, Dipanjan
PloS one 10 (6) (2015e0125908
 
3D structure prediction of human β1-adrenergic receptor via threading-based homology modeling for implications in structure-based drug designing
Ul-Haq, Zaheer; Saeed, Maria; Halim, Sobia Ahsan; Khan, Waqasuddin
PloS one 10 (4) (2015e0122223
 
Contribution of the CR Domain to P-Selectin Lectin Domain Allostery by Regulating the Orientation of the EGF Domain
Lü, Shouqin; Chen, Shenbao; Mao, Debin; Zhang, Yan; Long, Mian
PloS one 10 (2) (2015e0118083
 
Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA
Kumar, Vivek; Sobhia, M Elizabeth
PloS one 10 (12) (2015e0144635
 
Novel activities of select NSAID R-enantiomers against Rac1 and Cdc42 GTPases
Oprea, Tudor I; Sklar, Larry A; Agola, Jacob O; Guo, Yuna; Silberberg, Melina; Roxby, Joshua; Vestling, Anna; Romero, Elsa; Surviladze, Zurab; Murray-Krezan, Cristina
PloS one 10 (11) (2015e0142182
 
Structure-Activity Relationships for the Antifungal Activity of Selective Estrogen Receptor Antagonists Related to Tamoxifen
Butts, Arielle; Martin, Jennifer A; DiDone, Louis; Bradley, Erin K; Mutz, Mitchell; Krysan, Damian J
PloS one 10 (5) (2015e0125927
 
Target modulation by a kinase inhibitor engineered to induce a tandem blockade of the epidermal growth factor receptor (EGFR) and c-Src: The concept of type III combi-targeting
Rao, Suman; Larroque-Lombard, Anne-Laure; Peyrard, Lisa; Thauvin, Cédric; Rachid, Zakaria; Williams, Christopher; Jean-Claude, Bertrand J
PloS one 10 (2) (2015e0117215
 
Discovery of novel New Delhi metallo-β-lactamases-1 inhibitors by multistep virtual screening
Wang, Xuequan; Lu, Meiling; Shi, Yang; Ou, Yu; Cheng, Xiaodong
PloS one 10 (3) (2015e0118290
 
A Nano-MgO and Ionic Liquid-Catalyzed ‘Green’Synthesis Protocol for the Development of Adamantyl-Imidazolo-Thiadiazoles as Anti-Tuberculosis Agents Targeting Sterol 14α-Demethylase (CYP51)
Anusha, Sebastian; Baburajeev, CP; Mohan, Chakrabhavi Dhananjaya; Mathai, Jessin; Rangappa, Shobith; Mohan, Surender; Paricharak, Shardul; Mervin, Lewis; Fuchs, Julian E; Mahedra, M
PloS one 10 (10) (2015e0139798
 
Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor
Cong, Xiaojing; Campomanes, Pablo; Kless, Achim; Schapitz, Inga; Wagener, Markus; Koch, Thomas; Carloni, Paolo
PloS one 10 (8) (2015e0135998
 
Molecular Cloning of a cDNA Encoding for Taenia solium TATA-Box Binding Protein 1 (TsTBP1) and Study of Its Interactions with the TATA-Box of Actin 5 and Typical 2-Cys Peroxiredoxin Genes
Rodríguez-Lima, Oscar; García-Gutierrez, Ponciano; Jiménez, Lucía; Zarain-Herzberg, Ángel; Lazzarini, Roberto; Landa, Abraham
PloS one 10 (11) (2015e0141818
 
The Viral G Protein-Coupled Receptor ORF74 Hijacks β-Arrestins for Endocytic Trafficking in Response to Human Chemokines
de Munnik, Sabrina M; Kooistra, Albert J; van Offenbeek, Jody; Nijmeijer, Saskia; de Graaf, Chris; Smit, Martine J; Leurs, Rob; Vischer, Henry F
PloS one 10 (4) (2015e0124486
 
Snooker structure-based pharmacophore model explains differences in agonist and blocker binding to bitter receptor hTAS2R39
Roland, Wibke SU; Sanders, Marijn PA; van Buren, Leo; Gouka, Robin J; Gruppen, Harry; Vincken, Jean-Paul; Ritschel, Tina
PloS one 10 (3) (2015e0118200
 
Predicting Hemagglutinin MHC-II Ligand Analogues in Anti-TNFα Biologics: Implications for Immunogenicity of Pharmaceutical Proteins
Andrick, Benjamin J; Schwab, Alexandra I; Cauley, Brianna; O’Donnell, Lauren A; Meng, Wilson S
PloS one 10 (8) (2015e0135451
 
All-Purpose Containers? Lipid-Binding Protein–Drug Interactions
Beringhelli, Tiziana; Gianazza, Elisabetta; Maggioni, Daniela; Scanu, Sandra; Parravicini, Chiara; Sensi, Cristina; Monaco, Hugo L; Eberini, Ivano
PloS one 10 (7) (2015e0132096
 
Determining the functions of HIV-1 Tat and a second magnesium ion in the CDK9/cyclin T1 complex: A molecular dynamics simulation study
Jin, Hai-Xiao; Go, Mei-Lin; Yin, Peng; Qiu, Xiao-Ting; Zhu, Peng; Yan, Xiao-Jun
PloS one 10 (4) (2015e0124673
 
Extract from Rumex acetosa L. for Prophylaxis of Periodontitis: Inhibition of Bacterial In Vitro Adhesion and of Gingipains of Porphyromonas gingivalis by Epicatechin-3-O-(4β→ 8)-Epicatechin-3-O-Gallate (Procyanidin-B2-Di-Gallate)
Schmuch, Jana; Beckert, Sabine; Brandt, Simone; Löhr, Gesine; Hermann, Fabian; Schmidt, Thomas J; Beikler, Thomas; Hensel, Andreas
PloS one 10 (3) (2015e0120130
 
Molecular dynamics simulation and experimental verification of the interaction between cyclin T1 and HIV-1 Tat proteins
Asamitsu, Kaori; Hirokawa, Takatsugu; Hibi, Yurina; Okamoto, Takashi
PloS one 10 (3) (2015e0119451
 
2-Benzazolyl-4-Piperazin-1-Ylsulfonylbenzenecarbohydroxamic Acids as Novel Selective Histone Deacetylase-6 Inhibitors with Antiproliferative Activity
Wang, Lei; Kofler, Marina; Brosch, Gerald; Melesina, Jelena; Sippl, Wolfgang; Martinez, Elisabeth D; Easmon, Johnny
PloS one 10 (12) (2015e0134556
 
A One Pot Synthesis of Novel Bioactive Tri-Substitute-Condensed-Imidazopyridines that Targets Snake Venom Phospholipase A 2
Anilkumar, Nirvanappa C; Sundaram, Mahalingam S; Mohan, Chakrabhavi Dhananjaya; Rangappa, Shobith; Bulusu, Krishna C; Fuchs, Julian E; Girish, Kesturu S; Bender, Andreas; Rangappa, Kanchugarakoppal S
PloS one 10 (7) (2015e0131896
 
Discovery of an inhibitor of Z-alpha1 antitrypsin polymerization
Berthelier, Valerie; Harris, Jason Brett; Estenson, Kasey Noel; Baudry, Jerome
PloS one 10 (5) (2015e0126256
 
Linear interaction energy based prediction of Cytochrome P450 1A2 binding affinities with reliability estimation
Capoferri, Luigi; Verkade-Vreeker, Marlies CA; Buitenhuis, Danny; Commandeur, Jan NM; Pastor, Manuel; Vermeulen, Nico PE; Geerke, Daan P
PloS one 10 (11) (2015e0142232
 
Peroxidase Activity and Involvement in the Oxidative Stress Response of Roseobacter denitrificans Truncated Hemoglobin
Wang, Yaya; Barbeau, Xavier; Bilimoria, Astha; Lagüe, Patrick; Couture, Manon; Tang, Joseph Kuo-Hsiang
PloS one 10 (2) (2015e0117768
 
Screening of the pan-African Natural Product Library identifies ixoratannin A-2 and boldine as novel HIV-1 inhibitors
Tietjen, Ian; Ntie-Kang, Fidele; Mwimanzi, Philip; Onguéné, Pascal Amoa; Scull, Margaret A; Idowu, Thomas Oyebode; Ogundaini, Abiodun Oguntuga; Meva’a, Luc Mbaze; Abegaz, Berhanu M; Rice, Charles M
PloS one 10 (4) (2015e0121099
 
Mapping soluble guanylyl cyclase and protein disulfide isomerase regions of interaction
Heckler, Erin J; Kholodovych, Vladyslav; Jain, Mohit; Liu, Tong; Li, Hong; Beuve, Annie
PloS one 10 (11) (2015e0143523
 
Designing and testing of novel taxanes to probe the highly complex mechanisms by which taxanes bind to microtubules and cause cytotoxicity to cancer cells
George, Marc St; Ayoub, Ahmed T; Banerjee, Asok; Churchill, Cassandra DM; Winter, Philip; Klobukowski, Mariusz; Cass, Carol E; Ludueña, Richard F; Tuszynski, Jack A; Damaraju, Sambasivarao
PloS one 10 (6) (2015e0129168
 
Uncovering Molecular Bases Underlying Bone Morphogenetic Protein Receptor Inhibitor Selectivity
Alsamarah, Abdelaziz; LaCuran, Alecander E; Oelschlaeger, Peter; Hao, Jijun; Luo, Yun
PloS one 10 (7) (2015e0132221
 
The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1 H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo [4, 3-e][1, 2, 4] Triazolo [1, 5-c] Pyrimidine Derivatives
Federico, Stephanie; Redenti, Sara; Sturlese, Mattia; Ciancetta, Antonella; Kachler, Sonja; Klotz, Karl-Norbert; Cacciari, Barbara; Moro, Stefano; Spalluto, Giampiero
PloS one 10 (12) (2015e0143504
 
Insights into the impact of N-and O-methylation on aqueous solubility and lipophilicity using matched molecular pair analysis
Ritchie, TJ; Macdonald, SJF; Pickett, SD
MedChemComm 6 (10) (20151787-1797
 
Wang, Y Zhao; Ma, X; Wan, Y; Chen, Z; Chen, H; Gan, H; Li, J; Li, L; Wang, PG; Zhao, W
MedChemComm
 
Exploring the recognition pathway at the human A 2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations
Sabbadin, Davide; Ciancetta, Antonella; Deganutti, Giuseppe; Cuzzolin, Alberto; Moro, Stefano
MedChemComm 6 (6) (20151081-1085
 
Evaluation of binding competition and group epitopes of acetylcholinesterase inhibitors by STD NMR, Tr-NOESY, DOSY and molecular docking: an old approach but new findings
Tanoli, Nazish U; Tanoli, Sheraz AK; Ferreira, Antonio G; Gul, Sana; Ul-Haq, Zaheer
MedChemComm 6 (10) (20151882-1890
 
Discovery of C-shaped aurone human neutrophil elastase inhibitors
Lucas, SD; Carrasco, MP; Gonçalves, LM; Moreira, R; Guedes, RC
MedChemComm 6 (8) (20151508-1512
 
New substituted 9-propyladenine derivatives as A 2A adenosine receptor antagonists
Lambertucci, C; Buccioni, M; Dal Ben, D; Kachler, S; Marucci, G; Spinaci, A; Thomas, A; Klotz, K-N; Volpini, R
MedChemComm 6 (5) (2015963-970
 
New Coumarin Derivatives as Potent Selective COX‐2 Inhibitors: Synthesis, Anti‐Inflammatory, QSAR, and Molecular Modeling Studies
Dawood, Dina H; Batran, Rasha Z; Farghaly, Thoraya A; Khedr, Mohammed A; Abdulla, Mohamed M
Archiv der Pharmazie 348 (12) (2015875-888
 
Diastereoselective Synthesis of Cyclic Five‐Membered trans, trans‐Configured Nitrodiols by Double Henry Reaction of 1, 4‐Dialdehydes
Fröhlich, Janine; Lehmkuhl, Kirstin; Fröhlich, Roland; Wünsch, Bernhard
Archiv der Pharmazie 348 (8) (2015589-594
 
Design, Synthesis, and Molecular Docking Studies of 2‐(Furan‐2‐yl) quinazolin‐4‐one Derivatives as Potential Antiproliferative Agents
Ahmed, Marwa F; Belal, Amany
Archiv der Pharmazie 348 (7) (2015487-497
 
Design and synthesis of chalcone derivatives as potent tyrosinase inhibitors and their structural activity relationship
Akhtar, Muhammad Nadeem; Sakeh, Nurshafika M; Zareen, Seema; Gul, Sana; Lo, Kong Mun; Ul-Haq, Zaheer; Shah, Syed Adnan Ali; Ahmad, Syahida
Journal of Molecular Structure 1085 (201597-103
 
Synthesis and structure investigation of novel pyrimidine-2, 4, 6-trione derivatives of highly potential biological activity as anti-diabetic agent
Barakat, Assem; Soliman, Saied M; Al-Majid, Abdullah Mohammed; Lotfy, Gehad; Ghabbour, Hazem A; Fun, Hoong-Kun; Yousuf, Sammer; Choudhary, M Iqbal; Wadood, Abdul
Journal of Molecular Structure 1098 (2015365-376
 
Quantitative Structure–Cytotoxicity Relationship of 3-Styryl-2H-chromenes
Uesawa, Yoshihiro; Sakagami, Hiroshi; Ishihara, Mariko; Kagaya, Hajime; Kanamoto, Taisei; Terakubo, Shigemi; Nakashima, Hideki; Yahagi, Hideaki; Takao, Koichi; Sugita, Yoshiaki
Anticancer Research 35 (10) (20155299-5307
 
Quantitative Structure–Cytotoxicity Relationship of Oleoylamides
Sakagami, Hiroshi; Uesawa, Yoshihiro; Ishihara, Mariko; Kagaya, Hajime; Kanamoto, Taisei; Terakubo, Shigemi; Nakashima, Hideki; Takao, Koichi; Sugita, Yoshiaki
Anticancer Research 35 (10) (20155341-5351
 
Quantitative Structure–Activity Relationship and Molecular Docking of Artemisinin Derivatives to Vascular Endothelial Growth Factor Receptor 1
Saeed, Mohamed EM; KADIOGLU, ONAT; Seo, Ean-Jeong; Greten, Henry Johannes; Brenk, Ruth; Efferth, Thomas
Anticancer research 35 (4) (20151929-1934
 
Cloning and molecular modeling of a thermostable carboxylesterase from the chicken uropygial glands
Fendri, Ahmed; Frikha, Fakher; Louati, Hanen; Ali, Madiha Bou; Gargouri, Hela; Gargouri, Youssef; Miled, Nabil
Journal of Molecular Graphics and Modelling 56 (20151-9
 
Molecular descriptors calculation as a tool in the analysis of the antileishmanial activity achieved by two series of diselenide derivatives. An insight into its potential action mechanism
Font, María; Baquedano, Ylenia; Plano, Daniel; Moreno, Esther; Espuelas, Socorro; Sanmartín, Carmen; Palop, Juan Antonio
Journal of Molecular Graphics and Modelling 60 (201563-78
 
The study of dual COX-2/5-LOX inhibitors by using electronic-topological approach based on data on the ligand–receptor interactions
Aksakal, Fatma; Shvets, Natali; Dimoglo, Anatholy
Journal of Molecular Graphics and Modelling 60 (201579-88
 
Homology modeling of parasite histone deacetylases to guide the structure-based design of selective inhibitors
Melesina, Jelena; Robaa, Dina; Pierce, Raymond J; Romier, Christophe; Sippl, Wolfgang
Journal of Molecular Graphics and Modelling 62 (2015342-361
 
Human pd-1 binds differently to its human ligands: A comprehensive modeling study
Viricel, Clement; Ahmed, Marawan; Barakat, Khaled
Journal of Molecular Graphics and Modelling 57 (2015131-142
 
Development of quantitative structure activity relationships for the binding affinity of methoxypyridinium cations for human acetylcholinesterase
Morrill, Jason A; Topczewski, Joseph J; Lodge, Alexander M; Yasapala, Nilanthi; Quinn, Daniel M
Journal of Molecular Graphics and Modelling 62 (2015181-189
 
Computational fishing of new DNA methyltransferase inhibitors from natural products
Maldonado-Rojas, Wilson; Olivero-Verbel, Jesus; Marrero-Ponce, Yovani
Journal of Molecular Graphics and Modelling 60 (201543-54
 
Development of quantitative structure property relationships for predicting the melting point of energetic materials
Morrill, Jason A; Byrd, Edward FC
Journal of Molecular Graphics and Modelling 62 (2015190-201
 
Effects of the preparation method on the formation of true nimodipine SBE-β-CD/HP-β-CD inclusion complexes and their dissolution rates enhancement
Semcheddine, Farouk; Guissi, Nida El Islem; Liu, XueYin; Wu, ZuoMin; Wang, Bo
AAPS PharmSciTech 16 (3) (2015704-715
 
Parallel Synthesis and Quantitative Structure–Activity Relationship (QSAR) Modeling of Aminoglycoside-Derived Lipopolymers for Transgene Expression
Miryala, Bhavani; Zhen, Zhuo; Potta, Thrimoorthy; Breneman, Curt M; Rege, Kaushal
ACS Biomaterials Science & Engineering 1 (8) (2015656-668
 
Relationship between Enzyme/Substrate Properties and Enzyme Efficiency in Hydrolases
Sousa, Sérgio F; Ramos, Maria J; Lim, Carmay; Fernandes, Pedro A
ACS Catalysis 5 (10) (20155877-5887
 
Formation of a Stable Iminol Intermediate in the Redox Regulation Mechanism of Protein Tyrosine Phosphatase 1B (PTP1B)
Dokainish, Hisham M; Gauld, James W
ACS Catalysis 5 (4) (20152195-2202
 
A proteometric analysis of human kinome: insight into discriminant conformation-dependent residues
Bosc, Nicolas; Wroblowski, Berthold; Aci-Sèche, Samia; Meyer, Christophe; Bonnet, Pascal
ACS chemical biology 10 (12) (20152827-2840
 
Experimental and theoretical evaluation of the ethynyl moiety as a halogen bioisostere
Wilcken, Rainer; Zimmermann, Markus O; Bauer, Matthias R; Rutherford, Trevor J; Fersht, Alan R; Joerger, Andreas C; Boeckler, Frank M
ACS chemical biology 10 (12) (20152725-2732
 
In Vitro and in Vivo Activity of Multitarget Inhibitors against Trypanosoma brucei
Yang, Gyongseon; Zhu, Wei; Wang, Yang; Huang, Guozhong; Byun, Soo Young; Choi, Gahee; Li, Kai; Huang, Zhuoli; Docampo, Roberto; Oldfield, Eric
ACS infectious diseases 1 (8) (2015388-398
 
Azolylthioacetamide: a highly promising scaffold for the development of metallo-β-lactamase inhibitors
Yang, Shao-Kang; Kang, Joon S; Oelschlaeger, Peter; Yang, Ke-Wu
ACS medicinal chemistry letters 6 (4) (2015455-460
 
Farnesyl diphosphate synthase inhibitors with unique ligand-binding geometries
Liu, Yi-Liang; Cao, Rong; Wang, Yang; Oldfield, Eric
ACS medicinal chemistry letters 6 (3) (2015349-354
 
Virtual screening and biological validation of novel influenza virus PA endonuclease inhibitors
Pala, Nicolino; Stevaert, Annelies; Dallocchio, Roberto; Dessì, Alessandro; Rogolino, Dominga; Carcelli, Mauro; Sanna, Vanna; Sechi, Mario; Naesens, Lieve
ACS medicinal chemistry letters 6 (8) (2015866-871
 
Acetylenes and fatty acids from Codonopsis pilosula
Jiang, Yueping; Liu, Yufeng; Guo, Qinglan; Jiang, Zhibo; Xu, Chengbo; Zhu, Chenggen; Yang, Yongchun; Lin, Sheng; Shi, Jiangong
Acta Pharmaceutica Sinica B 5 (3) (2015215-222
 
NOVEL PYRROLOPYRIMIDINES AND TRIAZOLOPYRROLOPYRIMIDINES CARRYING A BIOLOGICALLY ACTIVE SULFONAMIDE MOIETIES AS ANTICANCER AGENTS
Ghorab, Mostafa M; Alsaisd, Mansour S; Nissan, Yassin M
Acta poloniae pharmaceutica 72 (1) (201565
 
Tryptophan C5‐, C6‐and C7‐Prenylating Enzymes Displaying a Preference for C‐6 of the Indole Ring in the Presence of Unnatural Dimethylallyl Diphosphate Analogues
Winkelblech, Julia; Liebhold, Mike; Gunera, Jakub; Xie, Xiulan; Kolb, Peter; Li, Shu‐Ming
Advanced Synthesis & Catalysis 357 (5) (2015975-986
 
Epigenetic aspects of peptidergic regulation of vascular endothelial cell proliferation in aging
Khavinson, V Kh; Tarnovskaya, SI; Linkova, NS; Gutop, EO; Elashkina, EV
Advances in Gerontology 5 (4) (2015219-224
 
Tetrapeptide KEDW Interacts with DNA and Regulates Gene Expression
Khavinson, V Kh; Tendler, SM; Kasyanenko, NA; Tarnovskaya, SI; Linkova, NS; Ashapkin, VV; Yakutseni, PP; Vanyushin, BF
Am. J. Biomed. Sci 7 (3) (2015156-169
 
Theoretical Dynamics and Energetics of HLA-A2/SLYNTVATL Interaction
Olaposi, Omotuyi I; Tsuyoshi, Hamada
American Journal of Bioinformatics Research 5 (1) (20151-8
 
Tracing thyroid hormone-disrupting compounds:
Weiss, Jana M; Andersson, Patrik L; Zhang, Jin; Simon, Eszter; Leonards, Pim EG; Hamers, Timo; Lamoree, Marja H
Anal. Bioanal. Chem. (2015doi
 
Screening bioactive compounds from Ligusticum chuanxiong by high density immobilized human umbilical vein endothelial cells
Li, Qian; Wang, Jing; Liu, Guangxin; Sun, Huanmei; Bian, Liujiao; Zhao, Xinfeng; Zheng, Xiaohui
Analytical and bioanalytical chemistry 407 (19) (20155783-5792
 
Tracing thyroid hormone-disrupting compounds: database compilation and structure-activity evaluation for an effect-directed analysis of sediment
Weiss, Jana M; Andersson, Patrik L; Zhang, Jin; Simon, Eszter; Leonards, Pim EG; Hamers, Timo; Lamoree, Marja H
Analytical and bioanalytical chemistry 407 (19) (20155625-5634
 
Structural resolution of 4-substituted proline diastereomers with ion mobility spectrometry via alkali metal ion cationization
Flick, Tawnya G; Campuzano, Iain DG; Bartberger, Michael D
Analytical chemistry 87 (6) (20153300-3307
 
β‐Strand Mimetic Foldamers Rigidified through Dipolar Repulsion
German, Elizabeth A; Ross, Jonathan E; Knipe, Peter C; Don, Michaela F; Thompson, Sam; Hamilton, Andrew D
Angewandte Chemie 127 (9) (20152687-2690
 
Design und enantioselektive Synthese von Cashmeran‐Riechstoffen mithilfe der “Enol‐Katalyse”
Felker, Irene; Pupo, Gabriele; Kraft, Philip; List, Benjamin
Angewandte Chemie 127 (6) (20151983-1987
 
Design and Enantioselective Synthesis of Cashmeran Odorants by Using “Enol Catalysis”
Felker, Irene; Pupo, Gabriele; Kraft, Philip; List, Benjamin
Angewandte Chemie International Edition 54 (6) (20151960-1964
 
Novel 4-Aryl-2 (1H)-phthalazinone Derivatives as Cyclooxygenase-2 Inhibitors: Synthesis, Molecular Modeling Study and Evaluation as Promising Anti-inflammatory Agents
Hasabelnaby, Sherifa; M Mohi El-Deen, Eman; Goudah, Ayman
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry (Formerly Current Medicinal Chemistry-Anti-Inflammatory and Anti-Allergy Agents) 14 (3) (2015148-163
 
Inhibition of Trypanosoma brucei Cell Growth by Lipophilic Bisphosphonates: An In Vitro and In Vivo Investigation
Yang, Gyongseon; Zhu, Wei; Kim, Kuglae; Byun, Soo Young; Choi, Gahee; Wang, Ke; Cha, Jeong Seok; Cho, Hyun-Soo; Oldfield, Eric; No, Joo Hwan
Antimicrobial Agents and Chemotherapy (2015AAC. 01873-15
 
In Vitro and In Vivo Investigation of the Inhibition of Trypanosoma brucei Cell Growth by Lipophilic Bisphosphonates
Yang, Gyongseon; Zhu, Wei; Kim, Kuglae; Byun, Soo Young; Choi, Gahee; Wang, Ke; Cha, Jeong Seok; Cho, Hyun-Soo; Oldfield, Eric; No, Joo Hwan
Antimicrobial agents and chemotherapy 59 (12) (20157530-7539
 
Mycobacterium tuberculosis Gyrase Inhibitors as a New Class of Antitubercular Drugs
Blanco, Delia; Perez-Herran, Esther; Cacho, Mónica; Ballell, Lluís; Castro, Julia; del Río, Rubén González; Lavandera, José Luis; Remuiñán, Modesto J; Richards, Cindy; Rullas, Joaquin
Antimicrobial agents and chemotherapy 59 (4) (20151868-1875
 
Novel dengue virus NS2B/NS3 protease inhibitors
Wu, Hongmei; Bock, Stefanie; Snitko, Mariya; Berger, Thilo; Weidner, Thomas; Holloway, Steven; Kanitz, Manuel; Diederich, Wibke E; Steuber, Holger; Walter, Christof
Antimicrobial agents and chemotherapy 59 (2) (20151100-1109
 
Cross-protection of influenza A virus infection by a DNA aptamer targeting the PA endonuclease domain
Yuan, Shuofeng; Zhang, Naru; Singh, Kailash; Shuai, Huiping; Chu, Hin; Zhou, Jie; Chow, Billy KC; Zheng, Bo-Jian
Antimicrobial agents and chemotherapy 59 (7) (20154082-4093
 
Encoded library technology screening of hepatitis C virus NS4B yields a small-molecule compound series with in vitro replicon activity
Arico-Muendel, Christopher; Zhu, Zhengrong; Dickson, Hamilton; Parks, Derek; Keicher, Jesse; Deng, Jianghe; Aquilani, Leah; Coppo, Frank; Graybill, Todd; Lind, Kenneth
Antimicrobial agents and chemotherapy 59 (6) (20153450-3459
 
In silico structure-based design and synthesis of novel anti-RSV compounds
Cancellieri, Michela; Bassetto, Marcella; Widjaja, Ivy; van Kuppeveld, Frank; de Haan, Cornelis AM; Brancale, Andrea
Antiviral research 122 (201546-50
 
A computational chemistry perspective on the current status and future direction of hepatitis B antiviral drug discovery
Morgnanesi, Dante; Heinrichs, Eric J; Mele, Anthony R; Wilkinson, Sean; Zhou, Suzanne; Kulp, John L
Antiviral research 123 (2015204-215
 
A modified thymosin alpha 1 inhibits the growth of breast cancer both in vitro and in vivo: suppressment of cell proliferation, inducible cell apoptosis and enhancement of targeted anticancer effects
Lao, Xingzhen; Li, Bin; Liu, Meng; Shen, Chen; Yu, Tingting; Gao, Xiangdong; Zheng, Heng
Apoptosis 20 (10) (20151307-1320
 
Cloning, molecular modeling, and docking analysis of alkali-thermostable β-mannanase from Bacillus nealsonii PN-11
Chauhan, Prakram Singh; Tripathi, Satya Prakash; Sangamwar, Abhays T; Puri, Neena; Sharma, Prince; Gupta, Naveen
Applied microbiology and biotechnology 99 (21) (20158917-8925
 
Enzymatic characterization of in vitro-expressed Baikal seal cytochrome P450 (CYP) 1A1, 1A2, and 1B1: implication of low metabolic potential of CYP1A2 uniquely evolved in aquatic mammals
Iwata, Hisato; Yamaguchi, Keisuke; Takeshita, Yoko; Kubota, Akira; Hirakawa, Shusaku; Isobe, Tomohiko; Hirano, Masashi; Kim, Eun-Young
Aquatic Toxicology 162 (2015138-151
 
In silico identification of 2-oxo-1, 3-thiazolidine derivatives as novel inhibitor candidate of class II histone deacetylase (HDAC) in cervical cancer treatment
Tambunan, Usman SF; Parikesit, Arli A; Ghifari, Abi S; Satriyanto, Cipta Prio
Arabian Journal of Chemistry (2015)
 
Computer-aided molecular design of (E)-N-Aryl-2-ethene-sulfonamide analogues as microtubule targeted agents in prostate cancer
Shiri, F; Bakhshayesh, SM; Ghasemi, Jahan B
Arabian Journal of Chemistry (2015)
 
Synthesis, preliminary biological evaluation and 3D-QSAR study of novel 1, 5-disubstituted-2 (1H)-pyridone derivatives as potential anti-lung cancer agents
Xu, Qifei; Jiang, Xiaoding; Zhu, Weixing; Chen, Chuo; Hu, Gaoyun; Li, Qianbin
Arabian Journal of Chemistry (2015)
 
Design and synthesis of novel indole-quinoxaline hybrids to target phosphodiesterase 4 (PDE4)
Luther, Bethala Jawahar; Rani, Chekuri Sharmila; Suresh, Namburi; Rao, Mandava V Basaveswara; Kapavarapu, Ravikumar; Suresh, Chakali; Babu, P Vijaya; Pal, Manojit
Arabian Journal of Chemistry (2015)
 
Analysis of genetic polymorphism and biochemical characterization of a functionally decreased variant in prostacyclin synthase gene (CYP8A1) in humans
Cho, Sun-Ah; Rohn-Glowacki, Katie Jo; Jarrar, Yazun B; Yi, Myeongjin; Kim, Woo-Young; Shin, Jae-Gook; Lee, Su-Jun
Archives of biochemistry and biophysics 569 (201510-18
 
Endogenous fatty acids in olfactory hairs influence pheromone binding protein structure and function in Lymantria dispar
Nardella, Jason; Terrado, Mailyn; Honson, Nicolette S; Plettner, Erika
Archives of biochemistry and biophysics 579 (201573-84
 
Machine learning in computational docking
Khamis, Mohamed A; Gomaa, Walid; Ahmed, Walaa F
Artificial intelligence in medicine 63 (3) (2015135-152
 
Synthesis and Olfactory Properties of 2‐Substituted and 2, 3‐Annulated 1, 4‐Dioxepan‐6‐ones
Plummer, Christopher M; Kraft, Philip; Froese, Jordan; Hudlický, Tomáš; Rook, Trevor J; Jones, Oliver AH; Hügel, Helmut M
Asian Journal of Organic Chemistry 4 (10) (20151075-1084
 
Prediction of the ligands having the inhibitory activity against the HCV non-structural protein 5B polymerase
Lebbad, Fatima; Merad, Meriem; Soufi, Wassila; Ghalem, Said
Asian Pacific Journal of Tropical Disease 5 (8) (2015650-653
 
Cooperative Conformational Regulation in N-Heterocyclic Fluorohydrins
Patel, Alpesh Ramanlal; Liu, Fei
Australian Journal of Chemistry 68 (1) (201550-56
 
Evolution of substrate recognition sites (SRSs) in cytochromes P450 from Apiaceae exemplified by the CYP71AJ subfamily
Dueholm, Bjørn; Krieger, Célia; Drew, Damian; Olry, Alexandre; Kamo, Tsunashi; Taboureau, Olivier; Weitzel, Corinna; Bourgaud, Frédéric; Hehn, Alain; Simonsen, Henrik T
BMC evolutionary biology 15 (1) (2015122
 
The selectivity of CK2 inhibitor quinalizarin: a reevaluation
Cozza, Giorgio; Venerando, Andrea; Sarno, Stefania; Pinna, Lorenzo A
BioMed research international 2015 (2015)
 
Design, validation and efficacy of bisubstrate inhibitors specifically affecting ecto-CK2 kinase activity
Cozza, Giorgio; Zanin, Sofia; Sarno, Stefania; Costa, Elena; Girardi, Cristina; Ribaudo, Giovanni; Salvi, Mauro; Zagotto, Giuseppe; Ruzzene, Maria; Pinna, Lorenzo A
Biochemical Journal 471 (3) (2015415-430
 
Small-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRaf
Samadani, Ramin; Zhang, Jun; Brophy, Amanda; Oashi, Taiji; Priyakumar, U Deva; Raman, E Prabhu; St John, Franz J; Jung, Kwan-Young; Fletcher, Steven; Pozharski, Edwin
Biochemical Journal 467 (3) (2015425-438
 
Andrographolide activates the canonical Wnt signalling pathway by a mechanism that implicates the non-ATP competitive inhibition of GSK-3β: autoregulation of GSK-3β in vivo
Tapia-Rojas, Cheril; Schüller, Andreas; Lindsay, Carolina B; Ureta, Roxana C; Mejías-Reyes, Cristóbal; Hancke, Juan; Melo, Francisco; Inestrosa, Nibaldo C
Biochemical Journal 466 (2) (2015415-430
 
Identification of potent and compartment-selective small molecule furin inhibitors using cell-based assays
Ramos-Molina, Bruno; Lick, Adam N; Blanco, Elias H; Posada-Salgado, J Alejandro; Martinez-Mayorga, Karina; Johnson, Alan T; Jiao, Guan-Sheng; Lindberg, Iris
Biochemical pharmacology 96 (2) (2015107-118
 
Chymase inhibitor-sensitive synthesis of endothelin-1 (1–31) by recombinant mouse mast cell protease 4 and human chymase
Semaan, Walid; Desbiens, Louisane; Houde, Martin; Labonte, Julie; Gagnon, Hugo; Yamamoto, Daisuke; Takai, Shinji; Laidlaw, Tanya; Bkaily, Ghassan; Schwertani, Adel
Biochemical pharmacology 94 (2) (201591-100
 
Substrate-assisted catalysis in the reaction catalyzed by salicylic acid binding protein 2 (SABP2), a potential mechanism of substrate discrimination for some promiscuous enzymes
Yao, Jianzhuang; Guo, Haobo; Chaiprasongsuk, Minta; Zhao, Nan; Chen, Feng; Yang, Xiaohan; Guo, Hong
Biochemistry 54 (34) (20155366-5375
 
Conformational difference in human IgG2 disulfide isoforms revealed by hydrogen/deuterium exchange mass spectrometry
Zhang, Aming; Fang, Jing; Chou, Robert Y-T; Bondarenko, Pavel V; Zhang, Zhongqi
Biochemistry 54 (10) (20151956-1962
 
Substrate-assisted and enzymatic pretransfer editing of nonstandard amino acids by methionyl-tRNA synthetase
Fortowsky, Grant B; Simard, Daniel J; Aboelnga, Mohamed M; Gauld, James W
Biochemistry 54 (37) (20155757-5765
 
Conservation of structure and function in vertebrate c-FLIP proteins despite rapid evolutionary change
Sakamaki, Kazuhiro; Iwabe, Naoyuki; Iwata, Hiroaki; Imai, Kenichiro; Takagi, Chiyo; Chiba, Kumiko; Shukunami, Chisa; Tomii, Kentaro; Ueno, Naoto
Biochemistry and Biophysics Reports 3 (2015175-189
 
Structural biology of tumor necrosis factor demonstrated for undergraduates instruction by computer simulation
Roy, Urmi
Biochemistry and Molecular Biology Education (2015)
 
Expression and Characterization of the novel gene fr47 during freezing in the wood frog, Rana sylvatica
Sullivan, Katrina J; Biggar, Kyle K; Storey, Kenneth B
Biochemistry research international 2015 (2015)
 
Structure and orientation of antibiotic peptide alamethicin in phospholipid bilayers as revealed by chemical shift oscillation analysis of solid state nuclear magnetic resonance and molecular dynamics simulation
Nagao, Takashi; Mishima, Daisuke; Javkhlantugs, Namsrai; Wang, Jun; Ishioka, Daisuke; Yokota, Kiyonobu; Norisada, Kazushi; Kawamura, Izuru; Ueda, Kazuyoshi; Naito, Akira
Biochimica et Biophysica Acta (BBA)-Biomembranes 1848 (11) (20152789-2798
 
Binding interaction of SGLT with sugar and thiosugar by the molecular dynamics simulation
Tamura, Yunoshin; Miyagawa, Hiroh; Yoshida, Tatsusada; Chuman, Hiroshi
Biochimica et Biophysica Acta (BBA)-Biomembranes 1848 (11) (20152799-2804
 
Misfolding caused by the pathogenic mutation G47R on the minor allele of alanine: glyoxylate aminotransferase and chaperoning activity of pyridoxine
Montioli, Riccardo; Oppici, Elisa; Dindo, Mirco; Roncador, Alessandro; Gotte, Giovanni; Cellini, Barbara; Voltattorni, Carla Borri
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (10) (20151280-1289
 
A rationally designed mutant of plasma platelet-activating factor acetylhydrolase hydrolyzes the organophosphorus nerve agent soman
Kirby, Stephen D; Norris, Joseph; Sweeney, Richard; Bahnson, Brian J; Cerasoli, Douglas M
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (12) (20151809-1815
 
Liver peroxisomal alanine: glyoxylate aminotransferase and the effects of mutations associated with Primary Hyperoxaluria Type I: An overview
Oppici, Elisa; Montioli, Riccardo; Cellini, Barbara
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (9) (20151212-1219
 
You are lost without a map: navigating the sea of protein structures
Lamb, Audrey L; Kappock, T Joseph; Silvaggi, Nicholas R
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1854 (4) (2015258-268
 
α-synuclein dimer structures found from computational simulations
Sahu, Kamlesh Kumar; Woodside, Michael T; Tuszynski, Jack A
Biochimie 116 (2015133-140
 
Pharmacophore Modeling and Molecular Docking Studies of potential inhibitors to E6 PBM–PDZ from Human Papilloma Virus (HPV)
Tian, Yu-Shi; Kawashita, Norihito; Arai, Yuki; Okamoto, Kousuke; Takagi, Tatsuya
Bioinformation 11 (8) (2015401
 
Molecular docking based screening of neem-derived compounds with the NS1 protein of Influenza virus
Ahmad, Aftab; Ahad, Ammara; Rao, Abdul Qayyum; Husnain, Tayyab
Bioinformation 11 (7) (2015359
 
Design, Synthesis, and Antitumor Activity of Novel 5-Pyridyl-1, 3, 4-oxadiazole Derivatives against the Breast Cancer Cell Line MCF-7
Khalil, Nadia Abdalla; Kamal, Aliaa Moh; Emam, Soha Hussein
Biological and Pharmaceutical Bulletin 38 (5) (2015763-773
 
Synthesis and Antibacterial Activity of Novel Pleuromutilin Derivatives
Liu, Huixian; Xiao, Sui; Zhang, Depeng; Mu, Shuhua; Zhang, Lifang; Wang, Xiaoyang; Xue, Feiqun
Biological and Pharmaceutical Bulletin 38 (7) (20151041-1048
 
Effect of water solvation on the lipophilicity of isomeric pyrimidine-carboxamides
Linton, Maria Angelica; Burke, Benjamin J; Johnson, Ted W; Ninkovic, Sacha; Gajiwala, Ketan S; Richardson, Paul; Le, Phuong T
Bioorganic & medicinal chemistry 23 (13) (20153408-3413
 
Novel thiazolo [3, 2-b]-1, 2, 4-triazoles derived from naproxen with analgesic/anti-inflammatory properties: Synthesis, biological evaluation and molecular modeling studies
Sarigol, Deniz; Uzgoren-Baran, Ayse; Tel, Banu Cahide; Somuncuoglu, Elif Inci; Kazkayasi, Inci; Ozadali-Sari, Keriman; Unsal-Tan, Oya; Okay, Gurol; Ertan, Mevlut; Tozkoparan, Birsen
Bioorganic & medicinal chemistry 23 (10) (20152518-2528
 
Design and synthesis of benzothiazole-6-sulfonamides acting as highly potent inhibitors of carbonic anhydrase isoforms I, II, IX and XII
Ibrahim, Diaa A; Lasheen, Deena S; Zaky, Maysoun Y; Ibrahim, Amany W; Vullo, Daniela; Ceruso, Mariangela; Supuran, Claudiu T; El Ella, Dalal A Abou
Bioorganic & medicinal chemistry 23 (15) (20154989-4999
 
Heterocyclic chalcone activators of nuclear factor (erythroid-derived 2)-like 2 (Nrf2) with improved in vivo efficacy
Lounsbury, Nicole; Mateo, George; Jones, Brielle; Papaiahgari, Srinivas; Thimmulappa, Rajash K; Teijaro, Christiana; Gordon, John; Korzekwa, Kenneth; Ye, Min; Allaway, Graham
Bioorganic & medicinal chemistry 23 (17) (20155352-5359
 
1, 2, 4-Triazolo [1, 5-a] quinoxaline derivatives and their simplified analogues as adenosine A 3 receptor antagonists. Synthesis, structure–affinity relationships and molecular modeling studies
Catarzi, Daniela; Varano, Flavia; Poli, Daniela; Squarcialupi, Lucia; Betti, Marco; Trincavelli, Letizia; Martini, Claudia; Dal Ben, Diego; Thomas, Ajiroghene; Volpini, Rosaria
Bioorganic & medicinal chemistry 23 (1) (20159-21
 
Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent RORγt inverse agonists
Wang, Yonghui; Yang, Ting; Liu, Qian; Ma, Yingli; Yang, Liuqing; Zhou, Ling; Xiang, Zhijun; Cheng, Ziqiang; Lu, Sijie; Orband-Miller, Lisa A
Bioorganic & medicinal chemistry 23 (17) (20155293-5302
 
Synthesis and biological evaluation of phenoxyacetic acid derivatives as novel free fatty acid receptor 1 agonists
Wang, Xuekun; Zhao, Tianxiao; Yang, Baowei; Li, Zheng; Cui, Jian; Dai, Yuxuan; Qiu, Qianqian; Qiang, Hao; Huang, Wenlong; Qian, Hai
Bioorganic & medicinal chemistry 23 (1) (2015132-140
 
Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors
Hattori, Yasunao; Kobayashi, Kazuya; Deguchi, Ayaka; Nohara, Yukie; Akiyama, Tomomi; Teruya, Kenta; Sanjoh, Akira; Nakagawa, Atsushi; Yamashita, Eiki; Akaji, Kenichi
Bioorganic & medicinal chemistry 23 (17) (20155626-5640
 
The design, synthesis and biological evaluation of conformationally restricted 4-substituted-2, 6-dimethylfuro [2, 3-d] pyrimidines as multi-targeted receptor tyrosine kinase and microtubule inhibitors as potential antitumor agents
Zhang, Xin; Raghavan, Sudhir; Ihnat, Michael; Hamel, Ernest; Zammiello, Cynthia; Bastian, Anja; Mooberry, Susan L; Gangjee, Aleem
Bioorganic & medicinal chemistry 23 (10) (20152408-2423
 
Synthesis and bio-evaluation of novel quinolino-stilbene derivatives as potential anticancer agents
Srivastava, Vandana; Lee, Hoyun
Bioorganic & medicinal chemistry 23 (24) (20157629-7640
 
Discovery and in vitro and in vivo profiles of N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)-1H-pyrazol-1-yl] ethyl]-2-(2H-1, 2, 3-triazol-2-yl)-benzamide as a novel class of dual orexin receptor antagonist
Suzuki, Ryo; Nozawa, Dai; Futamura, Aya; Nishikawa-Shimono, Rie; Abe, Masahito; Hattori, Nobutaka; Ohta, Hiroshi; Araki, Yuko; Kambe, Daiji; Ohmichi, Mari
Bioorganic & medicinal chemistry 23 (6) (20151260-1275
 
Fragmentation of GW4064 led to a highly potent partial farnesoid X receptor agonist with improved drug-like properties
Flesch, Daniel; Gabler, Matthias; Lill, Andreas; Gomez, Roberto Carrasco; Steri, Ramona; Schneider, Gisbert; Stark, Holger; Schubert-Zsilavecz, Manfred; Merk, Daniel
Bioorganic & medicinal chemistry 23 (13) (20153490-3498
 
Anthranilic acid derivatives as nuclear receptor modulators—Development of novel PPAR selective and dual PPAR/FXR ligands
Merk, Daniel; Lamers, Christina; Weber, Julia; Flesch, Daniel; Gabler, Matthias; Proschak, Ewgenij; Schubert-Zsilavecz, Manfred
Bioorganic & medicinal chemistry 23 (3) (2015499-514
 
Acylated glucosylflavones as α-glucosidase inhibitors from Tinospora crispa leaf
Chang, Chi-Chih; Ho, Sheau Ling; Lee, Shoei-Sheng
Bioorganic & medicinal chemistry 23 (13) (20153388-3396
 
Flavonoids as noncompetitive inhibitors of dengue virus NS2B-NS3 protease: Inhibition kinetics and docking studies
de Sousa, Lorena Ramos Freitas; Wu, Hongmei; Nebo, Liliane; Fernandes, João Batista; Kiefer, Werner; Kanitz, Manuel; Bodem, Jochen; Diederich, Wibke E; Schirmeister, Tanja; Vieira, Paulo Cezar
Bioorganic & medicinal chemistry 23 (3) (2015466-470
 
Design, synthesis and biological activity of phenoxyacetic acid derivatives as novel free fatty acid receptor 1 agonists
Li, Zheng; Wang, Xuekun; Xu, Xue; Yang, Jianyong; Xia, Wenting; Zhou, Xianhao; Huang, Wenlong; Qian, Hai
Bioorganic & medicinal chemistry 23 (22) (20157158-7164
 
Optimization of a novel series of N-phenylindoline-5-sulfonamide-based acyl CoA: monoacylglycerol acyltransferase-2 inhibitors: Mitigation of CYP3A4 time-dependent inhibition and phototoxic liabilities
Sato, Kenjiro; Takahagi, Hiroki; Kubo, Osamu; Hidaka, Kousuke; Yoshikawa, Takeshi; Kamaura, Masahiro; Nakakariya, Masanori; Amano, Nobuyuki; Adachi, Ryutaro; Maki, Toshiyuki
Bioorganic & medicinal chemistry 23 (15) (20154544-4560
 
Design, synthesis and biological evaluation of saccharin-based N-hydroxybenzamides as histone deacetylases (HDACs) inhibitors
Fu, Huansheng; Han, Leiqiang; Hou, Xuben; Dun, Yanyan; Wang, Lei; Gong, Xiaowei; Fang, Hao
Bioorganic & medicinal chemistry 23 (17) (20155774-5781
 
Synthesis and evaluation of tamoxifen derivatives with a long alkyl side chain as selective estrogen receptor down-regulators
Shoda, Takuji; Kato, Masashi; Harada, Rintaro; Fujisato, Takuma; Okuhira, Keiichiro; Demizu, Yosuke; Inoue, Hideshi; Naito, Mikihiko; Kurihara, Masaaki
Bioorganic & medicinal chemistry 23 (13) (20153091-3096
 
In silico evaluation of human small heat shock protein HSP27: Homology modeling, mutation analyses and docking studies
Fossa, Paola; Cichero, Elena
Bioorganic & medicinal chemistry 23 (13) (20153215-3220
 
Revisiting 1, 3, 4-Oxadiazol-2-ones: Utilization in the Development of ABHD6 Inhibitors
Patel, Jayendra Z; van Bruchem, John; Laitinen, Tuomo; Kaczor, Agnieszka A; Navia-Paldanius, Dina; Parkkari, Teija; Savinainen, Juha R; Laitinen, Jarmo T; Nevalainen, Tapio J
Bioorganic & medicinal chemistry 23 (19) (20156335-6345
 
Structure–activity study for (bis) ureidopropyl-and (bis) thioureidopropyldiamine LSD1 inhibitors with 3-5-3 and 3-6-3 carbon backbone architectures
Nowotarski, Shannon L; Pachaiyappan, Boobalan; Holshouser, Steven L; Kutz, Craig J; Li, Youxuan; Huang, Yi; Sharma, Shiv K; Casero, Robert A; Woster, Patrick M
Bioorganic & medicinal chemistry 23 (7) (20151601-1612
 
Design and synthesis of piperazine derivatives as a novel class of γ-secretase modulators that selectively lower Aβ 42 production
Takai, Takafumi; Koike, Tatsuki; Honda, Eiji; Kajita, Yuichi; Nakamura, Minoru; Morimoto, Sachie; Hoashi, Yasutaka; Kamata, Makoto; Watanabe, Tomomichi; Igari, Tomoko
Bioorganic & medicinal chemistry 23 (9) (20151923-1934
 
Synthesis of novel triazoles and a tetrazole of escitalopram as cholinesterase inhibitors
Munawar, Munawar A; Chattha, Fauzia A; Kousar, Samina; Munir, Jawaria; Ismail, Tayaba; Ashraf, Muhammad; Khan, Misbahul A
Bioorganic & medicinal chemistry 23 (17) (20156014-6024
 
Discovery of an 8-methoxytetrahydroisoquinoline derivative as an orally active N-type calcium channel blocker for neuropathic pain without CYP inhibition liability
Ogiyama, Takashi; Yonezawa, Koichi; Inoue, Makoto; Katayama, Naoko; Watanabe, Toshihiro; Yoshimura, Seiji; Gotoh, Takayasu; Kiso, Tetsuo; Koakutsu, Akiko; Kakimoto, Shuichiro
Bioorganic & medicinal chemistry 23 (15) (20154638-4648
 
Synthesis of 1, 2-benzisoxazole tethered 1, 2, 3-triazoles that exhibit anticancer activity in acute myeloid leukemia cell lines by inhibiting histone deacetylases, and inducing p21 and tubulin acetylation
Ashwini, Nanjundaswamy; Garg, Manoj; Mohan, Chakrabhavi Dhananjaya; Fuchs, Julian E; Rangappa, Shobith; Anusha, Sebastian; Swaroop, Toreshettahally Ramesh; Rakesh, Kodagahalli S; Kanojia, Deepika; Madan, Vikas
Bioorganic & medicinal chemistry 23 (18) (20156157-6165
 
Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A
Teng, Yu-Han Gary; Berger, William T; Nesbitt, Natasha M; Kumar, Kunal; Balius, Trent E; Rizzo, Robert C; Tonge, Peter J; Ojima, Iwao; Swaminathan, Subramanyam
Bioorganic & medicinal chemistry 23 (17) (20155489-5495
 
Synthesis and evaluation of quinazoline amino acid derivatives as mono amine oxidase (MAO) inhibitors
Khattab, Sherine Nabil; Haiba, Nesreen Saied; Asal, Ahmed Mosaad; Bekhit, Adnan A; Amer, Adel; Abdel-Rahman, Hamdy M; El-Faham, Ayman
Bioorganic & medicinal chemistry 23 (13) (20153574-3585
 
Design, synthesis, and biological evaluation of a series of bifunctional ligands of opioids/SSRIs
Munawar, Munawar A; Lee, Yeon Sun; Rankin, David; Munir, Jawaria; Lai, Josephine; Khan, Misbahul A; Hruby, Victor J
Bioorganic & medicinal chemistry 23 (6) (20151251-1259
 
Synthesis and evaluation of C-5 modified 2′-deoxyuridine monophosphates as inhibitors of M. tuberculosis thymidylate synthase
Alexandrova, Liudmila A; Chekhov, Vladimir O; Shmalenyuk, Eduard R; Kochetkov, Sergey N; El-Asrar, Rania Abu; Herdewijn, Piet
Bioorganic & medicinal chemistry 23 (22) (20157131-7137
 
Discovery of a novel 2, 3, 11, 11a-tetrahydro-1H-pyrazino [1, 2-b] isoquinoline-1, 4 (6H)-dione series promoting neurogenesis of human neural progenitor cells
Lin, Hong; Fang, Haiyan; Wang, Jamie; Meng, Qinghua; Dai, Xuedong; Wu, Sharon; Luo, Jie; Pu, Dan; Chen, Libo; Minick, Douglas
Bioorganic & medicinal chemistry letters 25 (17) (20153748-3753
 
Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation
Allen, William J; Yi, Hyun Ah; Gochin, Miriam; Jacobs, Amy; Rizzo, Robert C
Bioorganic & medicinal chemistry letters 25 (14) (20152853-2859
 
Computational insights into the suicide inhibition of Plasmodium falciparum Fk506-binding protein 35
MacDonald, Corey A; Boyd, Russell J
Bioorganic & medicinal chemistry letters 25 (16) (20153221-3225
 
Computer-aided identification of novel anticancer compounds with a possible dual HER1/HER2 inhibition mechanism
Elseginy, Samia A; Lazaro, Glorianne; Nawwar, Galal AM; Amin, Kamilia M; Hiscox, Stephen; Brancale, Andrea
Bioorganic & medicinal chemistry letters 25 (4) (2015758-762
 
Discovery of potent, selective small molecule inhibitors of α-subtype of type III phosphatidylinositol-4-kinase (PI4KIIIα)
Raubo, Piotr; Andrews, David M; McKelvie, Jennifer C; Robb, Graeme R; Smith, James M; Swarbrick, Martin E; Waring, Michael J
Bioorganic & medicinal chemistry letters 25 (16) (20153189-3193
 
Characterization of TRIF selectivity in the AGP class of lipid A mimetics: Role of secondary lipid chains
Khalaf, Juhienah K; Bowen, William S; Bazin, Hélène G; Ryter, Kendal T; Livesay, Mark T; Ward, Jon R; Evans, Jay T; Johnson, David A
Bioorganic & medicinal chemistry letters 25 (3) (2015547-553
 
Design and synthesis of N-[6-(Substituted Aminoethylideneamino)-2-Hydroxyindan-1-yl] arylamides as selective and potent muscarinic M 1 agonists
Liu, Bin; Croy, Carrie H; Hitchcock, Stephen A; Allen, Jennifer R; Rao, Zhigang; Evans, David; Bures, Mark G; McKinzie, David L; Watt, Marla Leigh; Gregory, G Stuart
Bioorganic & medicinal chemistry letters 25 (19) (20154158-4163
 
2D and 3D QSAR models for identifying diphenylpyridylethanamine based inhibitors against cholesteryl ester transfer protein
Chen, Meimei; Yang, Xuemei; Lai, Xinmei; Gao, Yuxing
Bioorganic & medicinal chemistry letters 25 (20) (20154487-4495
 
α-Ketoamino acid ester derivatives as promising MAO inhibitors
El-Faham, Ayman; Al Marhoon, Zainab; Abdel-Megeed, Ahmed; Khattab, Sherine N; Bekhit, Adnan A; Albericio, Fernando
Bioorganic & medicinal chemistry letters 25 (1) (201570-74
 
Probing metallo-β-lactamases with molecular fragments identified by consensus docking
Klingler, Franca-Maria; Moser, Daniel; Büttner, Dominik; Wichelhaus, Thomas A; Löhr, Frank; Dötsch, Volker; Proschak, Ewgenij
Bioorganic & medicinal chemistry letters 25 (22) (20155243-5246
 
Classifying shape coverage in fragment libraries using a fingerprinting approach
Richardson, Christine M; Lipkin, Michael J; Sheppard, David W
Bioorganic & medicinal chemistry letters 25 (10) (20152089-2095
 
Multifunctional coumarin derivatives: Monoamine oxidase B (MAO-B) inhibition, anti-β-amyloid (Aβ) aggregation and metal chelation properties against Alzheimer’s disease
Huang, Ming; Xie, Sai-Sai; Jiang, Neng; Lan, Jin-Shuai; Kong, Ling-Yi; Wang, Xiao-Bing
Bioorganic & medicinal chemistry letters 25 (3) (2015508-513
 
Design of new hybrid template by linking quinoline, triazole and dihydroquinoline pharmacophoric groups: A greener approach to novel polyazaheterocycles as cytotoxic agents
Praveena, Koduru Sri Shanthi; Ramarao, Edupuganti Veera Venkat Shivaji; Murthy, Nandula Yadagiri Sreenivasa; Akkenapally, Surekha; Kumar, C Ganesh; Kapavarapu, Ravikumar; Pal, Sarbani
Bioorganic & medicinal chemistry letters 25 (5) (20151057-1063
 
Characterization of the part of N-terminal PIP2 binding site of the TRPM1 channel
Jirku, Michaela; Bumba, Ladislav; Bednarova, Lucie; Kubala, Martin; Sulc, Miroslav; Franek, Miloslav; Vyklicky, Ladislav; Vondrasek, Jiri; Teisinger, Jan; Bousova, Kristyna
Biophysical chemistry 207 (2015135-142
 
PIP2 and PIP3 interact with N-terminus region of TRPM4 channel
Bousova, Kristyna; Jirku, Michaela; Bumba, Ladislav; Bednarova, Lucie; Sulc, Miroslav; Franek, Miloslav; Vyklicky, Ladislav; Vondrasek, Jiri; Teisinger, Jan
Biophysical chemistry 205 (201524-32
 
Functional role of the conserved i-helix residue I346 in CYP5A1–Nanodiscs
Meling, Daryl D; Zelasko, Susan; Kambalyal, Amogh; Roy, Jahnabi; Das, Aditi
Biophysical chemistry 200 (201534-40
 
The phylogenetic signature underlying ATP synthase c-ring compliance
Pandini, Alessandro; Kleinjung, Jens; Taylor, Willie R; Junge, Wolfgang; Khan, Shahid
Biophysical journal 109 (5) (2015975-987
 
Computational and functional analyses of a small-molecule binding site in ROMK
Swale, Daniel R; Sheehan, Jonathan H; Banerjee, Sreedatta; Husni, Afeef S; Nguyen, Thuy T; Meiler, Jens; Denton, Jerod S
Biophysical journal 108 (5) (20151094-1103
 
Analysis of water channels by molecular dynamics simulation of heterotetrameric sarcosine oxidase
Watanabe, Go; Nakajima, Daisuke; Hiroshima, Akinori; Suzuki, Haruo; Yoneda, Shigetaka
Biophysics and Physicobiology 12 (0) (2015131-138
 
Novel insights on the DNA interaction of calicheamicin γ1I
Sissi, Claudia; Moro, Stefano; Crothers, Donald M
Biopolymers 103 (8) (2015449-459
 
Thermostability and reactivity in organic solvent of O-phospho-l-serine sulfhydrylase from hyperthermophilic archaeon Aeropyrum pernix K1
Nakamura, Takashi; Asai, Shinji; Nakata, Kaori; Kunimoto, Kohei; Oguri, Masateru; Ishikawa, Kazuhiko
Bioscience, biotechnology, and biochemistry 79 (8) (20151280-1286
 
Investigation of protein selectivity in multimodal chromatography using in silico designed Fab fragment variants
Karkov, Hanne Sophie; Krogh, Berit Olsen; Woo, James; Parimal, Siddharth; Ahmadian, Haleh; Cramer, Steven M
Biotechnology and bioengineering 112 (11) (20152305-2315
 
Targeted purification development enabled by computational biophysical modeling
Insaidoo, Francis K; Rauscher, Michael A; Smithline, Shepard J; Kaarsholm, Niels C; Feuston, Bradley P; Ortigosa, Allison D; Linden, Thomas O; Roush, David J
Biotechnology progress 31 (1) (2015154-164
 
In silico discovery and validation of potent small-molecule inhibitors targeting the activation function 2 site of human oestrogen receptor α
Singh, Kriti; Munuganti, Ravi Shashi Nayana; Leblanc, Eric; Lin, Yu Lun; Leung, Euphemia; Lallous, Nada; Butler, Miriam; Cherkasov, Artem; Rennie, Paul S
Breast Cancer Research 17 (1) (20151
 
Building a virtual ligand screening pipeline using free software: a survey
Glaab, Enrico
Briefings in bioinformatics (2015bbv037
 
Putative binding sites for arachidonic acid on the human cardiac Kv1. 5 channel
Bai, Jia‐Yu; Ding, Wei‐Guang; Kojima, Akiko; Seto, Tomoyoshi; Matsuura, Hiroshi
British journal of pharmacology 172 (22) (20155281-5292
 
Structure–activity relationships of bumetanide derivatives: correlation between diuretic activity in dogs and inhibition of the human NKCC2A transporter
Lykke, Kasper; Töllner, Kathrin; Römermann, Kerstin; Feit, Peter W; Erker, Thomas; MacAulay, Nanna; Löscher, Wolfgang
British journal of pharmacology 172 (18) (20154469-4480
 
Inhibition mechanism and molecular modeling studies of the interactions of 6-(propan-2-yl)-3-methyl-morpholine-2, 5-dione with xanthine oxidase
Šmelcerović, Ž; Rangelov, M; Cherneva, E; Kocić, G; Stojanović, S; Jevtović-Stoimenov, T; Petronijević, Ž; Yancheva, D
Bulg. Chem. Commun 47 (2015783-787
 
Role of Peptide Bond in the Realization of Biological Activity of Short Peptides
Khavinson, V Kh; Tarnovskaya, SI; Lin’kova, NS; Chervyakova, NA; Nichik, TE; Elashkina, EV; Chalisova, NI
Bulletin of experimental biology and medicine 158 (4) (2015551-554
 
Optimization of Bipyridinyl Pyrazole Scaffolds via Design, Synthesis and Screening of a New Series of ROS1 Kinase‐modulating Compounds
Al‐Sanea, Mohammad M; Park, Byung Sun; Abdelazem, Ahmed Z; Selim, Khalid B; Yoo, Kyung Ho; Sim, Taebo; Tae, Jin Sung; Lee, So Ha
Bulletin of the Korean Chemical Society 36 (1) (2015305-311
 
Dietary flavonoid fisetin binds to β-tubulin and disrupts microtubule dynamics in prostate cancer cells
Mukhtar, Eiman; Adhami, Vaqar Mustafa; Sechi, Mario; Mukhtar, Hasan
Cancer letters 367 (2) (2015173-183
 
Biochemical basis for dominant inheritance, variable penetrance, and maternal effects in RBP4 congenital eye disease
Chou, Christopher M; Nelson, Christine; Tarlé, Susan A; Pribila, Jonathan T; Bardakjian, Tanya; Woods, Sean; Schneider, Adele; Glaser, Tom
Cell 161 (3) (2015634-646
 
Statin-induced myopathy is associated with mitochondrial complex III inhibition
Schirris, Tom JJ; Renkema, G Herma; Ritschel, Tina; Voermans, Nicol C; Bilos, Albert; van Engelen, Baziel GM; Brandt, Ulrich; Koopman, Werner JH; Beyrath, Julien D; Rodenburg, Richard J
Cell metabolism 22 (3) (2015399-407
 
乳がんに対して抗ガン活性を有するペプチドが HLA-A* 24: 02 を認識する分子メカニズムに関する研究
平山令明
Chem-Bio Informatics Journal 15 (0) (20151-4
 
Insight into the Intermolecular Recognition Mechanism between HLA-A* 24: 02 and Antitumor Peptides against Breast Cancer
Hirayama, Noriaki
Chem-Bio Informatics Journal 15 (20151-4
 
Mutagenesis of an Asn156 Residue in a Surface Region of S‐Selective Hydroxynitrile Lyase from Baliospermum montanum Enhances Catalytic Efficiency and Enantioselectivity
Kawahara, Nobuhiro; Asano, Yasuhisa
ChemBioChem 16 (13) (20151891-1895
 
Involvement of a Hydrophobic Pocket and Helix 11 in Determining the Modes of Action of Prenylated Flavonoids and Isoflavonoids in the Human Estrogen Receptor
van de Schans, Milou GM; Ritschel, Tina; Bovee, Toine FH; Sanders, Mark G; de Waard, Pieter; Gruppen, Harry; Vincken, Jean‐Paul
ChemBioChem 16 (18) (20152668-2677
 
Inter-helical Electrostatic Interaction and Rotameric Signatures in Activated Sphingosine-1-Phosphate Receptor 1
Omotuyi, Olaposi I; Ueda, Hiroshi
Chemical Informatics (2015)
 
Modeling of hydroxyapatite–peptide interaction based on fragment molecular orbital method
Kato, Koichiro; Fukuzawa, Kaori; Mochizuki, Yuji
Chemical Physics Letters 629 (201558-64
 
Iminothiazoline‐Sulfonamide Hybrids as Jack Bean Urease Inhibitors; Synthesis, Kinetic Mechanism and Computational Molecular Modeling
Saeed, Aamer; Mahmood, Shams‐ul; Rafiq, Muhammad; Ashraf, Zaman; Jabeen, Farukh; Seo, Sung‐Yum
Chemical biology & drug design (2015)
 
Computational methods to identify new antibacterial targets
McPhillie, Martin J; Cain, Ricky M; Narramore, Sarah; Fishwick, Colin WG; Simmons, Katie J
Chemical biology & drug design 85 (1) (201522-29
 
In vitro antiviral effects and 3D QSAR study of resveratrol derivatives as potent inhibitors of influenza H1N1 neuraminidase
Li, Chao; Fang, Jian‐Song; Lian, Wen‐Wen; Pang, Xiao‐Cong; Liu, Ai‐Lin; Du, Guan‐Hua
Chemical biology & drug design 85 (4) (2015427-438
 
Novel Potent and Selective Acetylcholinesterase Inhibitors as Potential Drugs for the Treatment of Alzheimer's Disease: Synthesis, Pharmacological Evaluation, and Molecular Modeling of Amino‐Alkyl‐Substituted Fluoro‐Chalcones Derivatives
Liu, Hao‐Ran; Zhou, Chao; Fan, Hao‐Qun; Tang, Jing‐Jing; Liu, Lin‐Bo; Gao, Xiao‐Hui; Wang, Qiu‐An; Liu, Wu‐Kun
Chemical biology & drug design 86 (4) (2015517-522
 
Identification of Interaction Hot Spots in Structures of Drug Targets on the Basis of Three‐Dimensional Activity Cliff Information
Furtmann, Norbert; Hu, Ye; Gütschow, Michael; Bajorath, Jürgen
Chemical biology & drug design 86 (6) (20151458-1465
 
N‐(2, 4)‐dinitrophenyl‐L‐arginine Interacts with EphB4 and Functions as an EphB4 Kinase Modulator
Kamstra, Rhiannon L; Freywald, Andrew; Floriano, Wely B
Chemical biology & drug design 86 (4) (2015476-486
 
Ranking the Binding Energies of p53 Mutant Activators and Their ADMET Properties
Omar, Sara Ibrahim; Tuszynski, Jack
Chemical biology & drug design 86 (2) (2015163-172
 
4‐Substituted‐1‐phenyl‐1H‐pyrazolo [3, 4‐d] pyrimidine Derivatives: Design, Synthesis, Antitumor and EGFR Tyrosine Kinase Inhibitory Activity
Abbas, Safinaz E‐S; Aly, Enayat I; Awadallah, Fadi M; Mahmoud, Walaa R
Chemical biology & drug design 85 (5) (2015608-622
 
Molecular dynamics simulation and NMR investigation of the association of the β-blockers atenolol and propranolol with a chiral molecular micelle
Morris, Kevin F; Billiot, Eugene J; Billiot, Fereshteh H; Hoffman, Charlene B; Gladis, Ashley A; Lipkowitz, Kenny B; Southerland, William M; Fang, Yayin
Chemical physics 457 (2015133-146
 
Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy
Ratkova, Ekaterina L; Palmer, David S; Fedorov, Maxim V
Chemical reviews 115 (13) (20156312-6356
 
In silico and biological analysis of anti-androgen activity of the brominated flame retardants ATE, BATE and DPTE in zebrafish
Pradhan, Ajay; Asnake, Solomon; Kharlyngdoh, Joubert Banjop; Modig, Carina; Olsson, Per-Erik
Chemico-biological interactions 233 (201535-45
 
Synthesis and dynamics studies of barbituric acid derivatives as urease inhibitors
Barakat, Assem; Al-Majid, Abdullah Mohammed; Lotfy, Gehad; Arshad, Fiza; Yousuf, Sammer; Choudhary, M Iqbal; Ashraf, Sajda; Ul-Haq, Zaheer
Chemistry Central Journal 9 (1) (20151
 
Protease-inhibiting, molecular modeling and antimicrobial activities of extracts and constituents from Helichrysum foetidum and Helichrysum mechowianum (compositae)
Malolo, Fanny-Aimée Essombe; Nouga, Achille Bissoue; Kakam, Antoine; Franke, Katrin; Ngah, Lidwine; Flausino, Otavio; Mpondo, Emmanuel Mpondo; Ntie-Kang, Fidele; Ndom, Jean Claude; da Silva Bolzani, Vanderlan
Chemistry Central Journal 9 (1) (20151-11
 
Structural and spectral investigations of the recently synthesized chalcone (E)-3-mesityl-1-(naphthalen-2-yl) prop-2-en-1-one, a potential chemotherapeutic agent
Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M; Mabkhot, Yahia Nasser; Ali, M; Ghabbour, Hazem A; Fun, Hoong-Kun; Wadood, Abdul
Chemistry Central Journal 9 (1) (20151
 
Synthetic lipids and their role in defining macromolecular assemblies
Parrill, Abby L
Chemistry and Physics of Lipids 191 (201538-47
 
A Modular Synthesis of Conformationally Preorganised Extended β‐Strand Peptidomimetics
Yamashita, Tohru; Knipe, Peter C; Busschaert, Nathalie; Thompson, Sam; Hamilton, Andrew D
Chemistry–A European Journal 21 (42) (201514699-14702
 
Induced Folding of Protein‐Sized Foldameric β‐Sandwich Models with Core β‐Amino Acid Residues
Olajos, Gábor; Hetényi, Anasztázia; Wéber, Edit; Németh, Lukács J; Szakonyi, Zsolt; Fülöp, Ferenc; Martinek, Tamás A
Chemistry–A European Journal 21 (16) (20156173-6180
 
Ligand based analysis on HMG-CoA reductase inhibitors
Moorthy, NS Hari Narayana; Cerqueira, Nuno MFSA; Ramos, Maria J; Fernandes, Pedro A
Chemometrics and Intelligent Laboratory Systems 140 (2015102-116
 
Mechanistic QSAR models for interpreting degradation rates of sulfonamides in UV-photocatalysis systems
Huang, Xiangfeng; Feng, Yi; Hu, Cui; Xiao, Xiaoyu; Yu, Daliang; Zou, Xiaoming
Chemosphere 138 (2015183-189
 
Stereochemical determination of tetrahydropyran-substituted xanthones from fungus Chaetomium murorum
Wang, Meng-Hua; Li, Li; Jiang, Tao; Wang, Xue-Wei; Sun, Bin-Da; Song, Bo; Zhang, Qiu-Bo; Jia, Hong-Mei; Ding, Gang; Zou, Zhong-Mei
Chinese Chemical Letters 26 (12) (20151507-1510
 
In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleaya cordata (Bo Luo Hui)
Lei, Qifang; Liu, Haibo; Peng, Yong; Xiao, Peigen
Chinese medicine 10 (1) (20151
 
Riociguat as a treatment regime for pulmonary arterial hypertension: a review
Narang, Bawneet K; Roy, Subhajit; Sharma, Rajiv; Singh, Virender; Rawal, Ravindra K
Clinical and Experimental Hypertension 37 (4) (2015323-331
 
Artificial Neural Network Methods Applied to Drug Discovery for Neglected Diseases
Scotti, Luciana; Ishiki, Hamilton; JB Mendonca Junior, Francisco; S da Silva, Marcelo; T Scotti, Marcus
Combinatorial chemistry & high throughput screening 18 (8) (2015819-829
 
A Study of Applications of Machine Learning Based Classification Methods for Virtual Screening of Lead Molecules
Vyas, Renu; Bapat, Sanket; Jain, Esha; S Tambe, Sanjeev; Karthikeyan, Muthukumarasamy; D Kulkarni, Bhaskar
Combinatorial chemistry & high throughput screening 18 (7) (2015658-672
 
The current status of antimalarial drug research with special reference to application of QSAR models
Kumar Ojha, Probir; Roy, Kunal
Combinatorial chemistry & high throughput screening 18 (2) (201591-128
 
Role of Chemical Reactivity and Transition State Modeling for Virtual Screening
Karthikeyan, Muthukumarasamy; Vyas, Renu; S Tambe, Sanjeev; Radhamohan, Deepthi; D Kulkarni, Bhaskar
Combinatorial chemistry & high throughput screening 18 (7) (2015638-657
 
Pharmacophore and Docking Based Virtual Screening of Validated Mycobacterium tuberculosis Targets
Vyas, Renu; Karthikeyan, Muthukumarasamy; Nainaru, Ganesh; Muthukrishnan, Murugan
Combinatorial chemistry & high throughput screening 18 (7) (2015624-637
 
Comparing global and local likelihood score thresholds in multiclass laplacian-modified naive bayes protein target prediction
Drakakis, Georgios; Koutsoukas, Alexios; C Brewerton, Suzanne; J Bodkin, Michael; A Evans, David; Bender, Andreas
Combinatorial chemistry & high throughput screening 18 (3) (2015323-330
 
Classification of Breast Cancer Resistant Protein (BCRP) Inhibitors and Non-Inhibitors Using Machine Learning Approaches
Belekar, Vilas; Lingineni, Karthik; Garg, Prabha
Combinatorial chemistry & high throughput screening 18 (5) (2015476-485
 
Quantitative structure-activity relationships for cellular uptake of surface-modified nanoparticles
Liu, Rong; Rallo, Robert; Bilal, Muhammad; Cohen, Yoram
Combinatorial chemistry & high throughput screening 18 (4) (2015365-375
 
Discovery of Natural Product-Derived 5-HT1A Receptor Binders by Cheminfomatics Modeling of Known Binders, High Throughput Screening and Experimental Validation
Luo, Man; Reid, Terry-Elinor; Simon Wang, Xiang
Combinatorial chemistry & high throughput screening 18 (7) (2015685-692
 
Design, Synthesis, In Silico and In Vitro Studies of Substituted 1, 2, 3, 4-Tetrahydro Pyrimidine Phosphorus Derivatives
Ravendra Babu, Kilaru; Nanda Kumar, Yellapu; Raghavendra, Aminedi; Phanindra, Venukadasula; Madhava, Golla; Ravi, Nuchu; Bhaskar, Matcha; Naga Raju, Chamarthi
Combinatorial chemistry & high throughput screening 18 (9) (2015862-871
 
G-protein coupled receptors (GPCRs): a comprehensive computational perspective
Ramesh, M; E Soliman, Mahmoud
Combinatorial chemistry & high throughput screening 18 (4) (2015346-364
 
Discovery of Anti-Malarial Agents Through Application of In Silico Studies
A Barmade, Mahesh; R Murumkar, Prashant; Kumar Sharma, Mayank; P Shingala, Kaushik; R Giridhar, Rajani; Ram Yadav, Mange
Combinatorial chemistry & high throughput screening 18 (2) (2015151-187
 
ChemScreener: A distributed computing tool for scaffold based virtual screening
Karthikeyan, Muthukumarasamy; Pandit, Deepak; Vyas, Renu
Combinatorial chemistry & high throughput screening 18 (6) (2015544-561
 
Chemoinformatics Approach for Building Molecular Networks from Marine Organisms
Karthikeyan, Muthukumarasamy; Nimje, Deepika; Pahujani, Rakhi; Tyagi, Kushal; Bapat, Sanket; Vyas, Renu; Pillai Padmakumar, Krishna
Combinatorial chemistry & high throughput screening 18 (7) (2015673-684
 
Classification Models of HCV NS3 Protease Inhibitors Based on Support Vector Machine (SVM)
Wang, Maolin; Xuan, Shouyi; Yan, Aixia; Yu, Changyuan
Combinatorial chemistry & high throughput screening 18 (1) (201524-32
 
In silico identification of novel IL-1β inhibitors to target protein–protein interfaces
Halim, Sobia Ahsan; Jawad, Muhammad; Ilyas, Muhammad; Mir, Zulfiqar; Mirza, Atif Anwar; Husnain, Tayyab
Computational Biology and Chemistry 58 (2015158-166
 
Novel type of virtual ligand screening on the basis of quantum-chemical calculations for protein–ligand complexes and extended clustering techniques
Kurauchi, Ryo; Watanabe, Chiduru; Fukuzawa, Kaori; Tanaka, Shigenori
Computational and Theoretical Chemistry 1061 (201512-22
 
Competing nitrile hydratase catalytic mechanisms: Is cysteine-sulfenic acid acting as a nucleophile?
MacDonald, Corey A; Boyd, Russell J
Computational and Theoretical Chemistry 1070 (201548-54
 
Inside of the Linear Relation between Dependent and Independent Variables
Jäntschi, Lorentz; Pruteanu, Lavinia L; Cozma, Alina C; Bolboacă, Sorana D
Computational and mathematical methods in medicine 2015 (2015)
 
What can we learn from molecular dynamics simulations for GPCR drug design?
Tautermann, Christofer S; Seeliger, Daniel; Kriegl, Jan M
Computational and structural biotechnology journal 13 (2015111-121
 
Virtual hydrate screening and coformer selection for improved relative humidity stability
Abramov, Yuriy A
CrystEngComm 17 (28) (20155216-5224
 
Structural Characterization of Alpha-methylacyl-CoA Racemase: Comparative Structural Modeling, Molecular Docking and Dynamic Simulations Studies
Wajid Abbasi, Sumra; Sikander Azam, Syed
Current cancer drug targets 15 (9) (2015822-835
 
Insight into the Binding of DFG-out Allosteric Inhibitors to B-Raf Kinase Using Molecular Dynamics and Free Energy Calculations
Coronel, Luis; M Granadino-Roldán, Jose; Pinto, Marta; S Tomas, Maria; D Pujol, Maria; Rubio-Martinez, Jaime
Current computer-aided drug design 11 (2) (2015124-136
 
Target Based Drug Design-A Reality in Virtual Sphere
Verma, Saroj; S Prabhakar, Yenamandra
Current medicinal chemistry 22 (13) (20151603-1630
 
Purinergic P2X receptors: structural and functional features depicted by X-Ray and molecular modelling studies
Grimes, Leanne; T Young, Mark
Current medicinal chemistry 22 (7) (2015783-798
 
Key sites for P2X receptor function and multimerization: overview of mutagenesis studies on a structural basis
Hausmann, Ralf; Kless, Achim; Schmalzing, Gunther
Current medicinal chemistry 22 (7) (2015799-818
 
Computer-aided drug design of bioactive natural products
Prachayasittikul, Veda; Worachartcheewan, Apilak; Shoombuatong, Watshara; Songtawee, Napat; Simeon, Saw; Prachayasittikul, Virapong; Nantasenamat, Chanin
Current topics in medicinal chemistry 15 (18) (20151780-1800
 
DNA fragment conformations in adducts with Kiteplatin
Margiotta, Nicola; Petruzzella, Emanuele; Platts, James A; Mutter, Shaun T; Deeth, Robert J; Ranaldo, Rosa; Papadia, Paride; Marzilli, Patricia A; Marzilli, Luigi G; Hoeschele, James D
Dalton Transactions 44 (8) (20153544-3556
 
Synthesis and biological evaluation of 2, 6-di (furan-3-yl) anthracene-9, 10-dione as an inhibitor of human protein kinase CK2
Haidar, S; Meyers, A; Bollacke, A; Jose, J
Die Pharmazie-An International Journal of Pharmaceutical Sciences 70 (12) (2015772-776
 
Evaluation of 89 compounds for identification of substrates for cynomolgus monkey CYP2C76, a new bupropion/nifedipine oxidase
Hosaka, Shinya; Murayama, Norie; Satsukawa, Masahiro; Shimizu, Makiko; Uehara, Shotaro; Fujino, Hideki; Iwasaki, Kazuhide; Iwano, Shunsuke; Uno, Yasuhiro; Yamazaki, Hiroshi
Drug Metabolism and Disposition 43 (1) (201527-33
 
Design, synthesis, and computational studies on dihydropyrimidine scaffolds as potential lipoxygenase inhibitors and cancer chemopreventive agents
Venugopala, Katharigatta N; Govender, Reshme; Khedr, Mohammed A; Venugopala, Rashmi; Aldhubiab, Bandar E; Harsha, Sree; Odhav, Bharti
Drug design, development and therapy 9 (2015911
 
Stepwise design, synthesis, and in vitro antifungal screening of (Z)-substituted-propenoic acid derivatives with potent broad-spectrum antifungal activity
Khedr, Mohammed A
Drug design, development and therapy 9 (20154501
 
Cruzain inhibitors: efforts made, current leads and a structural outlook of new hits
Martinez-Mayorga, Karina; Byler, Kendall G; Ramirez-Hernandez, Ariadna I; Terrazas-Alvares, Diana E
Drug discovery today 20 (7) (2015890-898
 
Screening Analogs of β-OG Pocket Binder as Fusion Inhibitor of Dengue Virus 2
Tambunan, Usman SF; Zahroh, Hilyatuz; Parikesit, Arli A; Idrus, Syarifuddin; Kerami, Djati
Drug target insights 9 (201533
 
Synthesis, cytotoxic, proapoptotic evaluation, and molecular docking study of some new N-substituted sulfonyl-3-indolyl heterocycles
El-Sawy, Eslam R; Abo-Salem, Heba M; Yahya, Shaymaa M; Ebaid, Manal S; Mandour, Adel H
Egyptian Pharmaceutical Journal 14 (1) (201515
 
Fine-tuning citrate synthase flux potentiates and refines metabolic innovation in the Lenski evolution experiment
Quandt, Erik M; Gollihar, Jimmy; Blount, Zachary D; Ellington, Andrew D; Georgiou, George; Barrick, Jeffrey E
Elife 4 (2015e09696
 
Identification and characterization of the androgen receptor from the American alligator, Alligator mississippiensis
Miyagawa, Shinichi; Yatsu, Ryohei; Kohno, Satomi; Doheny, Brenna M; Ogino, Yukiko; Ishibashi, Hiroshi; Katsu, Yoshinao; Ohta, Yasuhiko; Guillette Jr, Louis J; Iguchi, Taisen
Endocrinology 156 (8) (20152795-2806
 
Comparative assessment of machine-learning scoring functions on PDBbind 2013
Khamis, Mohamed A; Gomaa, Walid
Engineering Applications of Artificial Intelligence 45 (2015136-151
 
Identification of a group of brominated flame retardants as novel androgen receptor antagonists and potential neuronal and endocrine disrupters
Kharlyngdoh, Joubert Banjop; Pradhan, Ajay; Asnake, Solomon; Walstad, Anders; Ivarsson, Per; Olsson, Per-Erik
Environment international 74 (201560-70
 
In Vitro and in Silico Analyses for Predicting Hepatic Cytochrome P450-Dependent Metabolic Potencies of Polychlorinated Biphenyls in the Baikal Seal
Yoo, Jean; Hirano, Masashi; Mizukawa, Hazuki; Nomiyama, Kei; Agusa, Tetsuro; Kim, Eun-Young; Tanabe, Shinsuke; Iwata, Hisato
Environmental Science & Technology 49 (24) (201514588-14596
 
Partitioning, aqueous solubility, and dipole moment data for cis-and trans-(4-methylcyclohexyl) methanol, principal contaminants of the West Virginia chemical spill
Dietrich, Andrea M; Thomas, Ashly; Zhao, Yang; Smiley, Elizabeth; Shanaiah, Narasimhamurthy; Ahart, Megan; Charbonnet, Katherine A; DeYonker, Nathan J; Alexander, William A; Gallagher, Daniel L
Environmental Science & Technology Letters 2 (4) (2015123-127
 
Toxicity of engineered metal oxide nanomaterials mediated by nano–bio–eco–interactions: a review and perspective
He, Xiaojia; Aker, Winfred G; Fu, Peter P; Hwang, Huey-Min
Environmental Science: Nano 2 (6) (2015564-582
 
In Silico Analysis of the Interaction of Avian Aryl Hydrocarbon Receptors and Dioxins to Decipher Isoform-, Ligand-, and Species-Specific Activations
Hirano, Masashi; Hwang, Ji-Hee; Park, Hae-Jeong; Bak, Su-Min; Iwata, Hisato; Kim, Eun-Young
Environmental science & technology 49 (6) (20153795-3804
 
Understanding the molecular basis for differences in responses of fish estrogen receptor subtypes to environmental estrogens
Tohyama, Saki; Miyagawa, Shinichi; Lange, Anke; Ogino, Yukiko; Mizutani, Takeshi; Tatarazako, Norihisa; Katsu, Yoshinao; Ihara, Masaru; Tanaka, Hiroaki; Ishibashi, Hiroshi
Environmental science & technology 49 (12) (20157439-7447
 
In silico approach to identify potential thyroid hormone disruptors among currently known dust contaminants and their metabolites
Zhang, Jin; Kamstra, Jorke H; Ghorbanzadeh, Mehdi; Weiss, Jana M; Hamers, Timo; Andersson, Patrik L
Environmental science & technology 49 (16) (201510099-10107
 
Synthesis, characterization, DNA-binding and biological activity of Zn (II) complexes of sulfadiazine with different amino acids
El-Henawy, Ahmed Abdlmonem; Hanafy, Ahmed Imam
European Journal of Chemistry 6 (2) (2015117-126
 
Synthesis of saturated benzodioxepinone analogues: insight into the importance of the aromatic ring binding motif for marine odorants
Plummer, Christopher M; Gericke, Robert; Kraft, Philip; Raynor, Aaron; Froese, Jordan; Hudlický, Tomáš; Rook, Trevor J; Jones, Oliver AH; Hügel, Helmut M
European Journal of Organic Chemistry 2015 (3) (2015486-495
 
Molecular docking and QSAR analyses for understanding the antimalarial activity of some 7-substituted-4-aminoquinoline derivatives
Shibi, IG; Aswathy, L; Jisha, RS; Masand, VH; Divyachandran, A; Gajbhiye, JM
European Journal of Pharmaceutical Sciences 77 (20159-23
 
Computer-aided scaffold hopping to identify a novel series of casein kinase 1 delta (CK1d) inhibitors for amyotrophic lateral sclerosis
Makhuri, Farahnaz Rezaei; Ghasemi, Jahan B
European Journal of Pharmaceutical Sciences 78 (2015151-162
 
99m Tc-amitrole as a novel selective imaging probe for solid tumor: In silico and preclinical pharmacological study
Essa, BM; Sakr, TM; Khedr, Mohammed A; El-Essawy, FA; El-Mohty, AA
European Journal of Pharmaceutical Sciences 76 (2015102-109
 
Oxazoloisoindolinones with in vitro antitumor activity selectively activate a p53-pathway through potential inhibition of the p53–MDM2 interaction
Soares, Joana; Pereira, Nuno AL; Monteiro, Ângelo; Leão, Mariana; Bessa, Cláudia; dos Santos, Daniel JVA; Raimundo, Liliana; Queiroz, Glória; Bisio, Alessandra; Inga, Alberto
European Journal of Pharmaceutical Sciences 66 (2015138-147
 
Virtual screening approach of sirtuin inhibitors results in two new scaffolds
Kokkonen, Piia; Kokkola, Tarja; Suuronen, Tiina; Poso, Antti; Jarho, Elina; Lahtela-Kakkonen, Maija
European Journal of Pharmaceutical Sciences 76 (201527-32
 
In silico modelling of permeation enhancement potency in Caco-2 monolayers based on molecular descriptors and random forest
Welling, Søren H; Clemmensen, Line KH; Buckley, Stephen T; Hovgaard, Lars; Brockhoff, Per B; Refsgaard, Hanne HF
European Journal of Pharmaceutics and Biopharmaceutics 94 (2015152-159
 
A novel mutation of the hGR gene causing Chrousos syndrome
Nicolaides, Nicolas C; Geer, Eliza B; Vlachakis, Dimitrios; Roberts, Michael L; Psarra, Anna‐Maria G; Moutsatsou, Paraskevi; Sertedaki, Amalia; Kossida, Sophia; Charmandari, Evangelia
European journal of clinical investigation 45 (8) (2015782-791
 
Identification and characterisation of a prototype for a new class of competitive PPARγ antagonists
Knape, Tilo; Flesch, Daniel; Kuchler, Laura; Lisa, K Sha; Giegerich, Annika K; Labocha, Sandra; Ferreirós, Nerea; Schmid, Tobias; Wurglics, Mario; Schubert-Zsilavecz, Manfred
European journal of pharmacology 755 (201516-26
 
Berberine reduces neurotoxicity related to nonalcoholic steatohepatitis in rats
Ghareeb, Doaa A; Khalil, Sofia; Hafez, Hani S; Bajorath, Jürgen; Ahmed, Hany EA; Sarhan, Eman; Elwakeel, Eiman; El-Demellawy, Maha A
Evidence-Based Complementary and Alternative Medicine 2015 (2015)
 
Structure of zebrafish IRBP reveals fatty acid binding
Ghosh, Debashis; Haswell, Karen M; Sprada, Molly; Gonzalez-Fernandez, Federico
Experimental eye research 140 (2015149-158
 
Small molecule inhibitor of apoptosis proteins antagonists: a patent review
Hird, Alexander W; Aquila, Brian M; Hennessy, Edward J; Vasbinder, Melissa M; Yang, Bin
Expert opinion on therapeutic patents 25 (7) (2015755-774
 
Theoretical modelling of epigenetically modified DNA sequences
Carvalho, Alexandra Teresa Pires; Gouveia, Maria Leonor; Kanna, Charan Raju; Wärmländer, Sebastian KTS; Platts, Jamie; Kamerlin, Shina Caroline Lynn
F1000Research 4 (2015)
 
Construction of a genome‐scale metabolic network of the plant pathogen Pectobacterium carotovorum provides new strategies for bactericide discovery
Wang, Cheng; Deng, Zhi-Luo; Xie, Zhi-Ming; Chu, Xin-Yi; Chang, Ji-Wei; Kong, De-Xin; Li, Bao-Ju; Zhang, Hong-Yu; Chen, Ling-Ling
FEBS letters 589 (3) (2015285-294
 
Intramolecular complementation of measles virus fusion protein stability confers cell–cell fusion activity at 37° C
Satoh, Yuto; Hirose, Mitsuhiro; Shogaki, Hiroko; Wakimoto, Hiroshi; Kitagawa, Yoshinori; Gotoh, Bin; Takahashi, Ken-ichi; Itoh, Masae
FEBS letters 589 (1) (2015152-158
 
Glutamine synthetase isoforms in nitrogen-fixing soybean nodules: distinct oligomeric structures and thiol-based regulation
Masalkar, Pintu D; Roberts, Daniel M
FEBS letters 589 (2) (2015215-221
 
Mapping the heparin‐binding site of the osteoinductive protein NELL1 by site‐directed mutagenesis
Takahashi, Kaneyoshi; Imai, Arisa; Iijima, Masumi; Yoshimoto, Nobuo; Maturana, Andrés D; Kuroda, Shun'ichi; Niimi, Tomoaki
FEBS letters 589 (24PartB) (20154026-4032
 
Solution structure of the rat P2X4 receptor head domain involved in inhibitory metal binding
Igawa, Tatsuhiro; Abe, Yoshito; Tsuda, Makoto; Inoue, Kazuhide; Ueda, Tadashi
FEBS letters 589 (6) (2015680-686
 
Antipsychotics inhibit glucose transport: Determination of olanzapine binding site inStaphylococcus epidermidis glucose/H+ symporter
Babkin, Petr; Thompson, George; Alayna, M; Iancu, Cristina V; Walters, D Eric; Choe, Jun-yong
FEBS open bio 5 (1) (2015335-340
 
Carbohydrate-binding motifs in a novel type lectin from the sea mussel Crenomytilus grayanus: Homology modeling study and site-specific mutagenesis
Kovalchuk, Svetlana N; Golotin, Vasily A; Balabanova, Larissa A; Buinovskaya, Nina S; Likhatskaya, Galina N; Rasskazov, Valery A
Fish & shellfish immunology 47 (1) (2015565-571
 
Lignans from the root of Paeonia lactiflora and their anti-β-amyloid aggregation activities
Liu, Xiao; Yang, Ming-hua; Wang, Xiao-bing; Xie, Sai-sai; Li, Zhong-rui; Kim, Dong-hynu; Park, Jun-seong; Kong, Ling-yi
Fitoterapia 103 (2015136-142
 
Polyester monomers lack ability to bind and activate both androgenic and estrogenic receptors as determined by In Vitro and In Silico methods
Osimitz, Thomas G; Welsh, William J; Ai, Ni; Toole, Colleen
Food and Chemical Toxicology 75 (2015128-138
 
Effect of inclusion of hydroxycinnamic and chlorogenic acids from green coffee bean in β-cyclodextrin on their interactions with whey, egg white and soy protein isolates
Budryn, Grażyna; Pałecz, Bartłomiej; Rachwał-Rosiak, Danuta; Oracz, Joanna; Zaczyńska, Donata; Belica, Sylwia; Navarro-González, Inmaculada; Meseguer, Josefina María Vegara; Pérez-Sánchez, Horacio
Food chemistry 168 (2015276-287
 
Fragment-Based Design of Kinase Inhibitors: A Practical Guide
Erickson, Jon A
Fragment-Based Methods in Drug Discovery (2015157-183
 
Design Strategies for Computational Fragment-Based Drug Design
Konteatis, Zenon D
Fragment-Based Methods in Drug Discovery (2015137-144
 
The involvement of p62–Keap1–Nrf2 antioxidative signaling pathway and JNK in the protection of natural flavonoid quercetin against hepatotoxicity
Ji, Li-Li; Sheng, Yu-Chen; Zheng, Zhi-Yong; Shi, Liang; Wang, Zheng-Tao
Free Radical Biology and Medicine 85 (201512-23
 
Glyceraldehyde 3-phosphate dehydrogenase (GAPDH) is inactivated by S-sulfuration in vitro
Jarosz, Artur P; Wei, Wanlei; Gauld, James W; Auld, Janeen; Özcan, Filiz; Aslan, Mutay; Mutus, Bulent
Free Radical Biology and Medicine 89 (2015512-521
 
Mechanisms of PDGFRalpha promiscuity and PDGFRbeta specificity in association with PDGFB
Torrente, Daniel; Cabezas, Ricardo; Avila, Marcos; Sanchez, Yuly; Morales, Ludis; Ashraf, Ghulam Md; Barreto, George E; Gonzalez, Janneth; Aliev, Gjumrakch
Front Biosci (Elite Ed) 7 (2015434-446
 
Current challenges in development of a database of three-dimensional chemical structures
Maeda, Miki H
Frontiers in bioengineering and biotechnology 3 (2015)
 
A role for fragment-based drug design in developing novel lead compounds for central nervous system targets
Wasko, Michael J; Pellegrene, Kendy A; Madura, Jeffry D; Surratt, Christopher K
Frontiers in neurology 6 (2015)
 
Interaction of some new 2-(substituted-thio)-quinazolin-4-ones with molybdenum hydroxylases: A pharmacophore prediction
El-Subbagh, Hussein I; Alaa, A-M; Al-Omar, Mohamed A; Al-Omary, Fatmah A
Future Journal of Pharmaceutical Sciences 1 (2) (201550-56
 
Interaction Fingerprints and Their Applications to Identify Hot Spots
Marmolejo, Andrés F; Medina-Franco, José L; Giulianotti, Marc; Martinez-Mayorga, Karina
G Protein-Coupled Receptors in Drug Discovery: Methods and Protocols (2015313-324
 
Metabolic pathway analysis approach: Identification of novel therapeutic target against methicillin resistant Staphylococcus aureus
Uddin, Reaz; Saeed, Kiran; Khan, Waqasuddin; Azam, Syed Sikander; Wadood, Abdul
Gene 556 (2) (2015213-226
 
Structural modeling and analysis of dengue-mediated inhibition of interferon signaling pathway
Aslam, B; Ahmad, J; Ali, A; Paracha, RZ; Tareen, SHK; Khusro, S; Ahmad, T; Muhammad, SA; Niazi, U; Azevedo, V
Genetics and Molecular Research 14 (2) (20154215-4237
 
Identification, characterization and engineering aspects for osteogenesis
Chan, Ki; 陳棋
HKU Theses Online (HKUTO) (2015)
 
Molecular modeling and synthesis of new 1, 5-diphenylpyrazoles as breast cancer cell growth inhibitors
Ewes, Wafaa A; Badr, Sahar MI; Eisa, Hassan M; Nasr, Magda NA
Heterocyclic Communications 21 (6) (2015367-375
 
Gene Variants Associated with Transient Neonatal Diabetes Mellitus in the Very Low Birth Weight Infant
Anderson De La Llana, Sabrina; Klee, Philippe; Santoni, Federico; Stekelenburg, Caroline; Blouin, J-L; Schwitzgebel, Valerie M
Hormone Research in Paediatrics 84 (4) (2015283-288
 
Different disulfide bridge connectivity drives alternative folds in highly homologous Brassicaceae trypsin inhibitors
Leboffe, Loris; Angelini, Riccardo; Menegatti, Enea; Polticelli, Fabio; Ascenzi, Paolo
IUBMB life 67 (12) (2015966-970
 
Targeting a hotspot in calcitonin gene related peptide receptor; how to proceed?
Kandepedu, Nishanth; Thomas, Isabelle Abrunhosa; Troin, Yves
Indo American Journal of Pharmaceutical Research 5 (2) (2015660-667
 
Disruption of insect isoprenoid biosynthesis with pyridinium bisphosphonates
Jones, Alexis; Horsfield, Taylor; Lin, Alice; Cusson, Michel
Insect Biochemistry and Molecular Biology 30 (20151e12
 
Disruption of insect isoprenoid biosynthesis with pyridinium bisphosphonates
Sen, Stephanie E; Wood, Lyndsay; Jacob, Reshma; Xhambazi, Alisa; Pease, Britanny; Jones, Alexis; Horsfield, Taylor; Lin, Alice; Cusson, Michel
Insect biochemistry and molecular biology 63 (2015113-123
 
Chemistry behind the Synergism of Diclofenac and Vitamin B1
Sherif, Omaima E; Issa, Yousry M; Dena, Ahmed S Abo
International Journal 3 (8) (2015969-976
 
Activity Guided Phytochemical Study of Egyptian Lotus polyphyllos ED Clarke (Fabaceae)
Osman, Samir M; El-Khalik, Soad M Abd; Saadeldeen, Amr M; Koheil, Mahmoud A; Wink, Michael
International Journal of Applied Research in Natural Products 8 (4) (201518-26
 
1-(4-(Pyrrolidin-1-ylsulfonyl) phenyl) ethanone in Heterocyclic Synthesis: Synthesis, Molecular Docking and Anti-Human Liver Cancer Evaluation of Novel Sulfonamides Incorporating Thiazole, Imidazo [1, 2-a] pyridine, Imidazo [2, 1-c][1, 2, 4] triazole, Imidazo [2, 1-b] thiazole, 1, 3, 4-Thiadiazine and 1, 4-Thiazine Moieties
Bashandy, Mahmoud Sayed
International Journal of Organic Chemistry 5 (03) (2015166
 
IN SILICO ANALYSIS, MODELING, DOCKING AND PHARMACOPHORE STUDIES
Prathima, G; Ravindernath, A; Rao, P Raja; Sahithi, P
International Journal of Pharmacy 5 (3) (2015953-960
 
Preparation and molecular modeling of radioiodopropranolol as a novel potential radiopharmaceutical for lung perfusion scan
El-motaleb, Mohammed A; Farrag, Amal S; Ibrahim, Ismail T; Sarhan, Mona O; Ismail, Magda F
International Journal of Pharmacy and Pharmaceutical Sciences 8 (8) (2015110-116
 
SYNTHESIS, ANTICANCER EVALUATION AND MOLECULAR MODELING OF SOME SUBSTITUTED THIAZOLIDINONYL AND THIAZOLYL PYRAZOLE DERIVATIVES
Nossier, Eman S; El-hallouty, Salwa M; Zaki, Eman R
International Journal of Pharmacy and Pharmaceutical Sciences 7 (11) (2015353-359
 
SYNTHESIS, ANTICANCER ACTIVITY AND MOLECULAR DOCKING STUDY OF NOVEL 1, 3-DIHETEROCYCLES INDOLE DERIVATIVES
El-sawy, Eslam R; Abo-salem, Heba M; Mahmoud, Khalied; Zarie, Eman S; El-metwally, Amira M; Mandour, Adel H
International Journal of Pharmacy and Pharmaceutical Sciences 7 (6) (2015377-385
 
Structure-Based Analysis of the Ligand-Binding Mechanism for DhelOBP21, a C-minus Odorant Binding Protein, from Dastarcus helophoroides (Fairmaire; Coleoptera: Bothrideridae)
Li, Dong-Zhen; Yu, Guang-Qiang; Yi, Shan-Cheng; Zhang, Yinan; Kong, De-Xin; Wang, Man-Qun
International journal of biological sciences 11 (11) (20151281
 
Structural and dynamical insight into PPARγ antagonism: in silico study of the ligand-receptor interactions of non-covalent antagonists
Fratev, Filip; Tsakovska, Ivanka; Al Sharif, Merilin; Mihaylova, Elina; Pajeva, Ilza
International journal of molecular sciences 16 (7) (201515405-15424
 
Valproic acid as a potential inhibitor of Plasmodium falciparum histone deacetylase 1 (PfHDAC1): an in silico approach
Elbadawi, Mohamed A Abdallah; Awadalla, Mohamed Khalid Alhaj; Hamid, Muzamil Mahdi Abdel; Mohamed, Magdi Awadalla; Awad, Talal Ahmed
International journal of molecular sciences 16 (2) (20153915-3931
 
Computer-Aided Design of Orally Bioavailable Pyrrolidine Carboxamide Inhibitors of Enoyl-Acyl Carrier Protein Reductase of Mycobacterium tuberculosis with Favorable Pharmacokinetic Profiles
Kouassi, Affiba Florance; Kone, Mawa; Keita, Melalie; Esmel, Akori; Megnassan, Eugene; N’Guessan, Yao Thomas; Frecer, Vladimir; Miertus, Stanislav
International journal of molecular sciences 16 (12) (201529744-29771
 
Blood–brain barrier transport studies, aggregation, and molecular dynamics simulation of multiwalled carbon nanotube functionalized with fluorescein isothiocyanate
Shityakov, Sergey; Salvador, Ellaine; Pastorin, Giorgia; Foerster, Carola
International journal of nanomedicine 10 (20151703
 
Combination of SNX-2112 with 5-FU exhibits antagonistic effect in esophageal cancer cells
Liu, Yuting; Wang, Xiao; Wang, Ying; Zhang, Yi; Zheng, Kai; Yan, Haizhao; Zhang, Li; Chen, Wenbo; Wang, Xiaoyan; Liu, Qiuying
International journal of oncology 46 (1) (2015299-307
 
Key-properties outlook of a levofloxacin-loaded acrylic bone cement with improved antibiotic delivery
Matos, Ana C; Ribeiro, Isabel AC; Guedes, Rita C; Pinto, Rosana; Vaz, Mário A; Gonçalves, Lídia M; Almeida, Antonio J; Bettencourt, Ana F
International journal of pharmaceutics 485 (1) (2015317-328
 
In silico modification of oseltamivir as neuraminidase inhibitor of influenza A virus subtype H1N1
Tambunan, Usman Sumo Friend; Rachmania, Rizky Archintya; Parikesit, Arli Aditya
J Biomed Res 29 (2) (2015150-159
 
Metabotropic glutamate receptor 5 negative allosteric modulators: discovery of 2-chloro-4-[1-(4-fluorophenyl)-2, 5-dimethyl-1H-imidazol-4-ylethynyl] pyridine (basimglurant, RO4917523), a promising novel medicine for psychiatric diseases
Jaeschke, Georg; Kolczewski, Sabine; Spooren, Will; Vieira, Eric; Bitter-Stoll, Nadia; Boissin, Patrick; Borroni, Edilio; Büttelmann, Bernd; Ceccarelli, Simona; Clemann, Nicole
J. Med. Chem 58 (3) (20151358-1371
 
Determination of Substrate Specificities Against β-Glucosidase A (BglA) from Thermotoga maritime: A Molecular Docking Approach
Rajoka, Muhammad Ibrahim; Idrees, Sobia; Ashfaq, Usman Ali; Ehsan, Beenish; Haq, Asma
J. Microbiol. Biotechnol 25 (1) (201554-59
 
Studi Interaksi Senyawa Turunan 1, 3-Dibenzoiltiourea sebagai Ribonukleotida Reduktase Inhibitor
Lestari, Tresna
JFIOnline| Print ISSN 1412-1107| e-ISSN 2355-696X 7 (3) (2015)
 
Synthesis and antibreast cancer activity of new 3-methy-1, 5-diphenyl pyrazole derivatives
Ewes, Wafaa A; Badr, Sahar MI; Eisa, Hassan M; Nasr, Magda NA
Journal of American Science 11 (9) (2015)
 
Investigating Volutaria abyssinica as a potential source for cytotoxic sesquiterpenoids
Marzouk, Amani M
Journal of American Science 11 (8) (2015)
 
Structural Modeling of Plant Secondary Metabolites Characterized by an Inhibitory Potential of Insect Enzymes
Shaiek, Rabeb; Raboudi, Faten; Ayadi, Nada; Aloui, Sarra; Salghi, Rachid; Fattouch, Sami
Journal of Applied Bioinformatics & Computational Biology 2014 (2015)
 
C14-Polyacetylene glucosides from Codonopsis pilosula
Jiang, Yue-Ping; Liu, Yu-Feng; Guo, Qing-Lan; Jiang, Zhi-Bo; Xu, Cheng-Bo; Zhu, Cheng-Gen; Yang, Yong-Chun; Lin, Sheng; Shi, Jian-Gong
Journal of Asian natural products research 17 (6) (2015601-614
 
Antiviral glycosidic bisindole alkaloids from the roots of Isatis indigotica
Liu, Yu-Feng; Chen, Ming-Hua; Guo, Qing-Lan; Lin, Sheng; Xu, Cheng-Bo; Jiang, Yue-Ping; Li, Yu-Huan; Jiang, Jian-Dong; Shi, Jian-Gong
Journal of Asian natural products research 17 (7) (2015689-704
 
Mechanism of Dimercaptosuccinic Acid Coated Superparamagnetic Iron Oxide Nanoparticles with Human Serum Albumin
Zhao, Lining; Song, Wei; Wang, Jing; Yan, Yunxing; Chen, Jiangwei; Liu, Rutao
Journal of Biochemical and Molecular Toxicology 29 (12) (2015579-586
 
Human mincle binds to cholesterol crystals and triggers innate immune responses
Kiyotake, Ryoko; Oh-hora, Masatsugu; Ishikawa, Eri; Miyamoto, Tomofumi; Ishibashi, Tatsuro; Yamasaki, Sho
Journal of Biological Chemistry 290 (42) (201525322-25332
 
Structural basis for lack of ADP-ribosyltransferase activity in poly (ADP-ribose) polymerase-13/zinc finger antiviral protein
Karlberg, Tobias; Klepsch, Mirjam; Thorsell, Ann-Gerd; Andersson, C David; Linusson, Anna; Schüler, Herwig
Journal of Biological Chemistry 290 (12) (20157336-7344
 
Non-native, N-terminal Hsp70 molecular motor recognition elements in transit peptides support plastid protein translocation
Chotewutmontri, Prakitchai; Bruce, Barry D
Journal of Biological Chemistry 290 (12) (20157602-7621
 
Targeting interleukin-2-inducible T-cell kinase (ITK) and resting lymphocyte kinase (RLK) using a novel covalent inhibitor PRN694
Zhong, Yiming; Dong, Shuai; Strattan, Ethan; Ren, Li; Butchar, Jonathan P; Thornton, Kelsey; Mishra, Anjali; Porcu, Pierluigi; Bradshaw, J Michael; Bisconte, Angelina
Journal of Biological Chemistry 290 (10) (20155960-5978
 
Identification of FAH Domain-containing Protein 1 (FAHD1) as Oxaloacetate Decarboxylase
Pircher, Haymo; von Grafenstein, Susanne; Diener, Thomas; Metzger, Christina; Albertini, Eva; Taferner, Andrea; Unterluggauer, Hermann; Kramer, Christian; Liedl, Klaus R; Jansen-Dürr, Pidder
Journal of Biological Chemistry 290 (11) (20156755-6762
 
Compartmentalized accumulation of cAMP near complexes of multidrug resistance protein 4 (MRP4) and cystic fibrosis transmembrane conductance regulator (CFTR) contributes to drug-induced diarrhea
Moon, Changsuk; Zhang, Weiqiang; Ren, Aixia; Arora, Kavisha; Sinha, Chandrima; Yarlagadda, Sunitha; Woodrooffe, Koryse; Schuetz, John D; Valasani, Koteswara Rao; de Jonge, Hugo R
Journal of Biological Chemistry 290 (18) (201511246-11257
 
Loss of a Functionally and Structurally Distinct ld-Transpeptidase, LdtMt5, Compromises Cell Wall Integrity in Mycobacterium tuberculosis
Basta, Leighanne A Brammer; Ghosh, Anita; Pan, Ying; Jakoncic, Jean; Lloyd, Evan P; Townsend, Craig A; Lamichhane, Gyanu; Bianchet, Mario A
Journal of Biological Chemistry 290 (42) (201525670-25685
 
C3larvin toxin, an ADP-ribosyltransferase from Paenibacillus larvae
Krska, Daniel; Ravulapalli, Ravikiran; Fieldhouse, Robert J; Lugo, Miguel R; Merrill, A Rod
Journal of Biological Chemistry 290 (3) (20151639-1653
 
Variable region identical IgA and IgE to Cryptococcus neoformans capsular polysaccharide manifest specificity differences
Janda, Alena; Eryilmaz, Ertan; Nakouzi, Antonio; Pohl, Mary Ann; Bowen, Anthony; Casadevall, Arturo
Journal of Biological Chemistry (2015jbc. M114. 618975
 
Interface dynamics explain assembly dependency of influenza neuraminidase catalytic activity
von Grafenstein, Susanne; Wallnoefer, Hannes G; Kirchmair, Johannes; Fuchs, Julian E; Huber, Roland G; Schmidtke, Michaela; Sauerbrei, Andreas; Rollinger, Judith M; Liedl, Klaus R
Journal of Biomolecular Structure and Dynamics 33 (1) (2015104-120
 
Molecular docking and 3D-QSAR-based virtual screening of flavonoids as potential aromatase inhibitors against estrogen-dependent breast cancer
Awasthi, Manika; Singh, Swati; Pandey, Veda P; Dwivedi, Upendra N
Journal of Biomolecular Structure and Dynamics 33 (4) (2015804-819
 
Dynamical footprint of falcipain-2 catalytic triad in hemoglobin-β-bound state
Omotuyi, IO; Hamada, T
Journal of Biomolecular Structure and Dynamics 33 (5) (20151027-1036
 
Mutations in exons 10 and 11 of human glucokinase result in conformational variations in the active site of the structure contributing to poor substrate binding–explains hyperglycemia in type 2 diabetic patients
Yellapu, Nandakumar; Mahto, Manoj Kumar; Valasani, Koteswara Rao; Sarma, PVGK; Matcha, Bhaskar
Journal of Biomolecular Structure and Dynamics 33 (4) (2015820-833
 
3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis
Maganti, Lakshmi; Ghoshal, Nanda
Journal of Biomolecular Structure and Dynamics 33 (2) (2015344-364
 
Pocket analysis of the full-length cholix toxin. An assessment of the structure–dynamics of the apo catalytic domain
Lugo, Miguel R; Merrill, A Rod
Journal of Biomolecular Structure and Dynamics 33 (11) (20152452-2468
 
Design, Synthesize and Bio-Evaluate 1, 2-Dihydroisoquinolin-3 (4H)-One Derivates as Acetylcholinesterase and β-Secretase Dual Inhibitors in Treatment with Alzheimer’s Disease
Deng, Youchao; Jiang, Yuren; Zhao, Xiongjie; Wang, Jinlian
Journal of Biosciences and Medicines 4 (01) (2015112
 
Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding
Fuchs, Julian E; Waldner, Birgit J; Huber, Roland G; von Grafenstein, Susanne; Kramer, Christian; Liedl, Klaus R
Journal of Chemical Theory and Computation 11 (3) (2015851-860
 
In silico evaluation of logD7. 4 and comparison with other prediction methods
Wang, Jian‐Bing; Cao, Dong‐Sheng; Zhu, Min‐Feng; Yun, Yong‐Huan; Xiao, Nan; Liang, Yi‐Zeng
Journal of Chemometrics 29 (7) (2015389-398
 
Evaluation of selectivity in homologous multimodal chromatographic systems using in silico designed antibody fragment libraries
Karkov, Hanne Sophie; Woo, James; Krogh, Berit Olsen; Ahmadian, Haleh; Cramer, Steven M
Journal of Chromatography A 1426 (2015102-109
 
Binding of angiogenesis inhibitor kringle 5 to its specific ligands by frontal affinity chromatography
Bian, Liujiao; Li, Qian; Ji, Xu
Journal of Chromatography A 1401 (201542-51
 
The effect of geometrical presentation of multimodal cation-exchange ligands on selective recognition of hydrophobic regions on protein surfaces
Woo, James; Parimal, Siddharth; Brown, Matthew R; Heden, Ryan; Cramer, Steven M
Journal of Chromatography A 1412 (201533-42
 
Defining the property space for chromatographic ligands from a homologous series of mixed-mode ligands
Woo, James A; Chen, Hong; Snyder, Mark A; Chai, Yiming; Frost, Russell G; Cramer, Steven M
Journal of Chromatography A 1407 (201558-68
 
Fabrication of enzyme-immobilized halloysite nanotubes for affinity enrichment of lipase inhibitors from complex mixtures
Wang, Haibo; Zhao, Xiaoping; Wang, Shufang; Tao, Shan; Ai, Ni; Wang, Yi
Journal of Chromatography A 1392 (201520-27
 
Principal Component Analysis of Binding Energies for Single-Point Mutants of hT2R16 Bound to an Agonist Correlate with Experimental Mutant Cell Response
Chen, Derek E; Willick, Darryl L; Ruckel, Joseph B; Floriano, Wely B
Journal of Computational Biology 22 (1) (201537-53
 
Assessment and acceleration of binding energy calculations for protein–ligand complexes by the fragment molecular orbital method
Otsuka, Takao; Okimoto, Noriaki; Taiji, Makoto
Journal of Computational Chemistry 36 (30) (20152209-2218
 
Synthesis, characterization, molecular modeling, and DNA interaction studies of a Cu (II) complex containing drug of chronic hepatitis B: adefovir dipivoxil
Shahabadi, Nahid; Falsafi, Monireh; Moradi Fili, Soraya
Journal of Coordination Chemistry 68 (8) (20151387-1401
 
A kinetic and mechanistic study of dinuclear Pt (II) 2, 2′: 6′, 2 ″-terpyridine compounds bridged with polyethyleneglycol ether flexible linkers
Shaira, A; Jaganyi, D
Journal of Coordination Chemistry 68 (17-18) (20153013-3031
 
Synthesis, characterization and DNA interaction studies of a new platinum (II) complex containing caffeine and histidine ligands using instrumental and computational methods
Shahabadi, Nahid; Moeini, Nazanin
Journal of Coordination Chemistry 68 (16) (20152871-2885
 
Development of an indirect competitive enzyme-linked immunosorbent assay based on the multiepitope peptide for the synchronous detection of staphylococcal enterotoxin A and G proteins in milk
Liang, Mingyan; Zhang, Tingting; Liu, Xuelan; Fan, Yanan; Xia, Shenglin; Xiang, Yiqing; Liu, Ziqi; Jinnian, Li
Journal of Food Protection® 78 (2) (2015362-369
 
Synthesis, Cytotoxic Evaluation, and In Silico Studies of 4‐Substituted Coumarins
Kaur, Prabhjot; Gill, Rupinder Kaur; Singh, Gagandip; Bariwal, Jitender
Journal of Heterocyclic Chemistry (2015)
 
Insights into the effect of N-acetyl-L-cysteine-capped CdTe quantum dots on the structure and activity of human serum albumin by spectroscopic techniques
Sun, Haoyu; Yang, Xudan; Li, Meng; Han, Songlin; Liu, Yingxue; Tan, Xuejie; Liu, Chunguang; Liu, Rutao
Journal of Luminescence 167 (20151-7
 
Multiple noncovalent interactions mediated one-pot therapeutic assemblies for the effective treatment of atherosclerosis
Dou, Yin; Zhang, Xiangjun; Xu, Xiaoqiu; Zhou, Xing; Han, Songling; Wang, Ruibing; Su, Min; Li, Xiaohui; Zhang, Jianxiang
Journal of Materials Chemistry B 3 (37) (20157355-7365
 
An efficient approach for solving the HP protein folding problem based on UEGO
García-Martínez, JM; Garzón, EM; Cecilia, JM; Pérez-Sánchez, H; Ortigosa, PM
Journal of Mathematical Chemistry 53 (3) (2015794-806
 
Bacterial expression and characterization of an active recombinant lipase A from Serratia marcescens with truncated C-terminal region
Mohammadi, Mohsen; Sepehrizadeh, Zargham; Ebrahim-Habibi, Azadeh; Shahverdi, Ahmad Reza; Faramarzi, Mohammad Ali; Setayesh, Neda
Journal of Molecular Catalysis B: Enzymatic 120 (201584-92
 
Characterization of a new type of glyphosate-tolerant 5-enolpyruvyl shikimate-3-phosphate synthase from Isoptericola variabilis
Yi, Shu-yuan; Wu, Gao-bing; Lin, Yong-jun; Hu, Nan; Liu, Zi-duo
Journal of Molecular Catalysis B: Enzymatic 111 (20151-8
 
Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
Yuriev, Elizabeth; Holien, Jessica; Ramsland, Paul A
Journal of Molecular Recognition 28 (10) (2015581-604
 
Selectivity of cytosolic phospholipase A2 type IV toward arachidonyl phospholipids
Grandits, Melanie; Oostenbrink, Chris
Journal of Molecular Recognition 28 (7) (2015447-457
 
Target‐directed screening of the bioactive compounds specifically binding to β2‐adrenoceptor in Semen brassicae by high‐performance affinity chromatography
An, Yuxin; Li, Xia; Sun, Huanmei; Bian, Wenhai; Li, Zijian; Zhang, Youyi; Zhao, Xinfeng; Zheng, Xiaohui
Journal of Molecular Recognition 28 (10) (2015628-634
 
Structural determinants for the interactions between muscarinic toxin 7 and muscarinic acetylcholine receptors
Xu, Jianrong; Zhao, Hengyi; Zheng, Zhaoxi; Wang, Yu; Niu, Yinyao; Wang, Hao; Xu, Jun; Lu, Yang; Chen, Hongzhuan
Journal of Molecular Recognition 28 (4) (2015239-252
 
Characterization of the binding of 2‐mercaptobenzimidazole to bovine serum albumin
Teng, Yue; Zou, Luyi; Huang, Ming; Zong, Wansong
Journal of Molecular Recognition 28 (4) (2015232-238
 
靶向弓形虫毒力决定因子 Rop18 激酶抑制剂的虚拟筛选”
尹昆; 寇景轩; 王利系; 魏庆宽; 赵桂华; 黄炳成; 徐超; 李琛琛; 朱嵩; 闰歌
Journal of Pathogen Biology 10 (6) (2015)
 
Trapping poly (ADP-ribose) polymerase
Shen, Yuqiao; Aoyagi-Scharber, Mika; Wang, Bing
Journal of Pharmacology and Experimental Therapeutics 353 (3) (2015446-457
 
Spectroscopy, calorimetry and molecular simulation studies on the interaction of catalase with copper ion
Hao, Fang; Jing, Mingyang; Zhao, Xingchen; Liu, Rutao
Journal of Photochemistry and Photobiology B: Biology 143 (2015100-106
 
The novel ADAMTS13‐p. D187H mutation impairs ADAMTS13 activity and secretion and contributes to thrombotic thrombocytopenic purpura in mice
De Cock, E; Hermans, Cédric; De Raeymaecker, Joren; De Ceunynck, K; De Maeyer, B; Vandeputte, Nele; Vandenbulcke, A; Deckmyn, Hans; Rottensteiner, H; De Maeyer, Marc
Journal of Thrombosis and Haemostasis 13 (2) (2015283-292
 
Basic and aromatic residues in the C-terminal domain of PriC are involved in ssDNA and SSB binding
Aramaki, Takahiko; Abe, Yoshito; Furutani, Kaori; Katayama, Tsutomu; Ueda, Tadashi
Journal of biochemistry (2015mvv014
 
The nuclear encoded subunits gamma, delta and epsilon from the shrimp mitochondrial F1-ATP synthase, and their transcriptional response during hypoxia
Martinez-Cruz, Oliviert; Arvizu-Flores, Aldo; Sotelo-Mundo, Rogerio R; Muhlia-Almazan, Adriana
Journal of bioenergetics and biomembranes 47 (3) (2015223-234
 
Structural stability of myoglobin and glycomyoglobin: a comparative molecular dynamics simulation study
Alizadeh-Rahrovi, Joulia; Shayesteh, Alireza; Ebrahim-Habibi, Azadeh
Journal of biological physics 41 (4) (2015349-366
 
Enhancement of stability of l-tryptophan dehydrogenase from Nostoc punctiforme ATCC29133 and its application to l-tryptophan assay
Matsui, Daisuke; Okazaki, Seiji; Matsuda, Motoki; Asano, Yasuhisa
Journal of biotechnology 196 (201527-32
 
Tripeptide SQL Inhibits Platelet Aggregation and Thrombus Formation by Affecting PI3K/Akt Signaling
Su, Xing-li; Su, Wen; He, Zhi-long; Ming, Xin; Kong, Yi
Journal of cardiovascular pharmacology 66 (3) (2015254-260
 
Post‐translational modifications of transthyretin affect the triiodonine‐binding potential
Henze, Andrea; Homann, Thomas; Serteser, Mustafa; Can, Ozge; Sezgin, Ozlem; Coskun, Abdurrahman; Unsal, Ibrahim; Schweigert, Florian J; Ozpinar, Aysel
Journal of cellular and molecular medicine 19 (2) (2015359-370
 
Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method
Pan, Li-Li; Zheng, Zheng; Wang, Ting; Merz Jr, Kenneth M
Journal of chemical theory and computation 11 (12) (20155853-5864
 
New Salting Out Stability-Indicating and Kinetic Thin Layer Chromatographic Method for Determination of Glimepiride and Metformin HCl Binary Mixture
Mohamed, Yahya Abduh Salim; Mohamed, Abdel Maaboud Ismail; Mohamed, Fardous Abdel-Fattah; Ahmed, Sameh Abdel-Raouf
Journal of chromatographic science (2015bmv057
 
Fragment‐based similarity searching with infinite color space
Gunera, Jakub; Kolb, Peter
Journal of computational chemistry 36 (21) (20151597-1608
 
Peptidomimetics as protein arginine deiminase 4 (PAD4) inhibitors
Trabocchi, Andrea; Pala, Nicolino; Krimmelbein, Ilga; Menchi, Gloria; Guarna, Antonio; Sechi, Mario; Dreker, Tobias; Scozzafava, Andrea; Supuran, Claudiu T; Carta, Fabrizio
Journal of enzyme inhibition and medicinal chemistry 30 (3) (2015466-471
 
Synthesis and biological evaluation of new pyrimidine-4-yl-ethanol derivatives as ROS1 kinase inhibitors
Abdelazem, Ahmed Z; Lee, So Ha
Journal of enzyme inhibition and medicinal chemistry 30 (2) (2015290-298
 
Synthesis, central nervous system activity and structure–activity relationship of N-substituted derivatives of 1-arylimidazolidyn-2-ylideneurea and products of their cyclization
Szacoń, Elżbieta; Rządkowska, Marzena; Kaczor, Agnieszka A; Kędzierska, Ewa; Mazur, Antonina; Fidecka, Sylwia; Matosiuk, Dariusz
Journal of enzyme inhibition and medicinal chemistry 30 (5) (2015746-760
 
Novel thiosemicarbazides induced apoptosis in human MCF-7 breast cancer cells via JNK signaling
Malki, Ahmed; Elbayaa, Rasha Y; Ashour, Hayam MA; Loffredo, Christopher A; Youssef, Amal M
Journal of enzyme inhibition and medicinal chemistry 30 (5) (2015786-795
 
Synthesis, characterization and biological evaluation of novel 4′-fluoro-2′-hydroxy-chalcone derivatives as antioxidant, anti-inflammatory and analgesic agents
Abdellatif, Khaled RA; Elshemy, Heba AH; Salama, Samir A; Omar, Hany A
Journal of enzyme inhibition and medicinal chemistry 30 (3) (2015484-491
 
Novel phenolic inhibitors of the sarco/endoplasmic reticulum calcium ATPase: identification and characterization by quantitative structure–activity relationship modeling and virtual screening
Paula, Stefan; Hofmann, Emily; Burden, John; Stanton, David T
Journal of enzyme inhibition and medicinal chemistry 30 (1) (20151-8
 
Anti-osmotic and antioxidant activities of gigantol from Dendrobium aurantiacum var. denneanum against cataractogenesis in galactosemic rats
Fang, Hua; Hu, Xiaohong; Wang, Meiling; Wan, Wencheng; Yang, Qiaohong; Sun, Xiaosheng; Gu, Qiong; Gao, Xinxin; Wang, Zhengtao; Gu, Lianquan
Journal of ethnopharmacology 172 (2015238-246
 
Carbohydrate-Derived Amphiphilic Macromolecules: A Biophysical Structural Characterization and Analysis of Binding Behaviors to Model Membranes
Martin, Adriana AT; Tomasini, Michael; Kholodovych, Vladyslav; Gu, Li; Sommerfeld, Sven Daniel; Uhrich, Kathryn E; Murthy, N Sanjeeva; Welsh, William J; Moghe, Prabhas V
Journal of functional biomaterials 6 (2) (2015171-191
 
Bi-allelic CLPB mutations cause cataract, renal cysts, nephrocalcinosis and 3-methylglutaconic aciduria, a novel disorder of mitochondrial protein disaggregation
Kanabus, Marta; Shahni, Rojeen; Saldanha, José W; Murphy, Elaine; Plagnol, Vincent; Van’t Hoff, William; Heales, Simon; Rahman, Shamima
Journal of inherited metabolic disease 38 (2) (2015211-219
 
CYP2J2 epoxygenase membrane anchor plays an important role in facilitating electron transfer from CPR
Meling, Daryl D; McDougle, Daniel R; Das, Aditi
Journal of inorganic biochemistry 142 (201547-53
 
The inhibition of glycerol permeation through aquaglyceroporin-3 induced by mercury (II): A molecular dynamics study
Spinello, Angelo; de Almeida, Andreia; Casini, Angela; Barone, Giampaolo
Journal of inorganic biochemistry (2015)
 
Artocarpus altilis CG-901 alters critical nodes in the JH1-kinase domain of Janus kinase 2 affecting upstream JAK/STAT3 signaling
Nash, Oyekanmi; Omotuyi, Olaposi; Lee, Joonku; Kwon, Byoung-Mog; Ogbadu, Lucy
Journal of molecular modeling 21 (11) (20151-11
 
Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase
Cai, Yingting; Bao, Jingxiao; Lao, Xingzhen; Zheng, Heng; Chen, Jianhua; Yu, Rong
Journal of molecular modeling 21 (9) (20151-9
 
Characterization of interactions and pharmacophore development for DFG-out inhibitors to RET tyrosine kinase
Gao, Chunxia; Grøtli, Morten; Eriksson, Leif A
Journal of molecular modeling 21 (7) (20151-12
 
In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity
Tomar, Jyoti Singh
Journal of molecular modeling 21 (8) (20151-9
 
Structure and Absolute Configuration of Pseudohygrophorones A12 and B12, Alkyl Cyclohexenone Derivatives from Hygrophorus abieticola (Basidiomycetes)
Otto, Alexander; Porzel, Andrea; Schmidt, Jürgen; Brandt, Wolfgang; Wessjohann, Ludger; Arnold, Norbert
Journal of natural products 79 (1) (201574-80
 
Alkaloids from Pandanus amaryllifolius: Isolation and Their Plausible Biosynthetic Formation
Tsai, Yu-Chi; Yu, Meng-Lun; El-Shazly, Mohamed; Beerhues, Ludger; Cheng, Yuan-Bin; Chen, Lei-Chin; Hwang, Tsong-Long; Chen, Hui-Fen; Chung, Yu-Ming; Hou, Ming-Feng
Journal of natural products 78 (10) (20152346-2354
 
Identification of Oxaphenalenone Ketals from the Ascomycete Fungus Neonectria sp
Ren, Jinwei; Niu, Shubing; Li, Li; Geng, Zhufeng; Liu, Xingzhong; Che, Yongsheng
Journal of natural products 78 (6) (20151316-1321
 
Bisabolane sesquiterpenoids from the plant endophytic fungus Paraconiothyrium brasiliense
Liu, Ling; Chen, Xiaoyan; Li, Dong; Zhang, Yang; Li, Li; Guo, Liangdong; Cao, Ya; Che, Yongsheng
Journal of natural products 78 (4) (2015746-753
 
Rapid screening natural-origin lipase inhibitors from hypolipidemic decoctions by ultrafiltration combined with liquid chromatography–mass spectrometry
Xiao, Shun; Yu, Runru; Ai, Ni; Fan, Xiaohui
Journal of pharmaceutical and biomedical analysis 104 (201567-74
 
High‐Throughput Melanin‐Binding Affinity and In Silico Methods to Aid in the Prediction of Drug Exposure in Ocular Tissue
Reilly, John; Williams, Sarah L; Forster, Cornelia J; Kansara, Viral; End, Peter; Serrano‐Wu, Michael H
Journal of pharmaceutical sciences 104 (12) (20153997-4001
 
A Novel Method for Assessing Drug Degradation Product Safety Using Physiologically‐Based Pharmacokinetic Models and Stochastic Risk Assessment
Nguyen, Hoa Q; Stamatis, Stephen D; Kirsch, Lee E
Journal of pharmaceutical sciences 104 (9) (20153101-3119
 
Nucleotides with altered hydrogen bonding capacities impede human DNA polymerase η by reducing synthesis in the presence of the major cisplatin DNA adduct
Nilforoushan, Arman; Furrer, Antonia; Wyss, Laura A; van Loon, Barbara; Sturla, Shana J
Journal of the American Chemical Society 137 (14) (20154728-4734
 
Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond
Lange, Andreas; Günther, Marcel; Büttner, Felix Michael; Zimmermann, Markus O; Heidrich, Johannes; Hennig, Susanne; Zahn, Stefan; Schall, Christoph; Sievers-Engler, Adrian; Ansideri, Francesco
Journal of the American Chemical Society 137 (46) (201514640-14652
 
3D-QSAR and virtual screening studies in identification of new Rho kinase inhibitors with different scaffolds
Nazarshodeh, E; Shiri, F; Ghasemi, Jahan B
Journal of the Iranian Chemical Society 12 (11) (20151945-1959
 
Poly (ADP-ribose) polymerase (PARP)-based pharmacophore model development and its application in designing antitumor inhibitors
Niu, Miaomiao; Wang, Ke; Zhang, Congying; Dong, Xinyue; Li, Fang; Wang, Fengzhen; Dong, Yaru; Dong, Xue; Gu, Yueqing
Journal of the Taiwan Institute of Chemical Engineers 48 (20151-7
 
Establishment of a screening protocol for identification of aminopeptidase N inhibitors
Niu, Miaomiao; Wang, Fengzhen; Li, Fang; Dong, Yaru; Gu, Yueqing
Journal of the Taiwan Institute of Chemical Engineers 49 (201519-26
 
Computational assay of Zanamivir binding affinity with original and mutant influenza neuraminidase 9 using molecular docking
Thai, Khac-Minh; Le, Duy-Phong; Tran, Thanh-Dao; Le, Minh-Tri
Journal of theoretical biology 385 (201531-39
 
Unique determinants of neuraminidase inhibitor resistance among N3, N7, and N9 avian influenza viruses
Song, Min-Suk; Marathe, Bindumadhav M; Kumar, Gyanendra; Wong, Sook-San; Rubrum, Adam; Zanin, Mark; Choi, Young-Ki; Webster, Robert G; Govorkova, Elena A; Webby, Richard J
Journal of virology 89 (21) (201510891-10900
 
Synthesis, anti-inflammatory and molecular docking of some new 1, 2, 4-triazolobenzimidazol-3-yl acetone thiosemicarbazone cyclized derivatives as PLA-2 inhibitors
Mahmoud, Abdelrahman M; Abdel-Moty, Samia G; Salem, Ola IA; Abdel-Alim, Abdel-Alim M; Aboraia, Ahmed S
Journal: Journal of Advances in Chemistry 11 (5)
 
DESAIN DAN PEMODELAN MOLEKUL TURUNAN 1, 3-DIBENZOIL TIOUREA SEBAGAI INHIBITOR CHK1 SECARA IN SILICO
Ruswanto, Ruswanto
Jurnal Kesehatan Bakti Tunas Husada 9 (1) (201514
 
TEORICAL STUDY AND COMPUTACIONAL DESING OF STRUCTURAL BIOLOGICAL ACTIVITY OF DRUGS
Tejada, Esthela Paola García; García, Juvencio Robles
JÓVENES EN LA CIENCIA 1 (2) (2015400-405
 
Physicochemical characterization of wheat bran and Kappaphycus alvarezii dietary fibres and their ability to bind mutagens, PhIP, Trp-P-2, AαC and BαP
Raman, Maya; Doble, Mukesh
LWT-Food Science and Technology 63 (1) (2015169-176
 
Interactions of Multimodal Ligands with Proteins: Insights into Selectivity Using Molecular Dynamics Simulations
Parimal, Siddharth; Garde, Shekhar; Cramer, Steven M
Langmuir 31 (27) (20157512-7523
 
Rationalization and Prediction of the Equivalent Alkane Carbon Number (EACN) of Polar Hydrocarbon Oils with COSMO-RS σ-Moments
Lukowicz, Thomas; Benazzouz, Adrien; Nardello-Rataj, Véronique; Aubry, Jean-Marie
Langmuir 31 (41) (201511220-11226
 
De Novo Design of High Potent DPP-IV Inhibitors Based on the Scaffold of Cyanopyrrolidine
Jiang, Yu-Lei; Yuan, Hao-Liang; Zhang, Wei-Wei; Liu, Hai-Chun; Zhang, Yan-Min; Xiong, Xiao; Xu, Jin-Xing; Lu, Shuai; Lu, Tao; Chen, Ya-Dong
Letters in Drug Design & Discovery 12 (6) (2015479-487
 
Design, Synthesis and Cytotoxic Evaluation of Novel Imatinib Amide Derivatives that Target Abl Kinase
Yao, Ri-Sheng; Guan, Qiu-Xiang; Lu, Xiao-Qin; Ruan, Ban-Feng
Letters in Drug Design & Discovery 12 (1) (201520-28
 
Computational Docking Studies of Novel Heterocyclic Carboxamides as Potential PI3Kα Inhibitors
Sweidan, Kamal; A Sabbah, Dima; Engelmann, Jorn; Abdel-Halim, Heba; Abu Sheikha, Ghassan
Letters in Drug Design & Discovery 12 (10) (2015856-863
 
Discovery of Novel HDAC Inhibitors by Structure-based Optimization of Cinnamic Hydroxamic Scaffold
Ning, Chengqing; Huang, Wenyuan; Wu, Wen; Lu, Cheng; He, Yujun; Yao, Lei; Liu, Lifei; Zhen, Xiaohe; Liu, Xiaoyu; Yu, Niefang
Letters in Drug Design & Discovery 12 (5) (2015344-350
 
Design, Synthesis and Biological Evaluation of Lapatinib Derivatives as HER1/HER2 Inhibitors
Lyu, Aifeng; Fang, Lei; Gou, Shaohua; Liu, Xia
Letters in Drug Design & Discovery 12 (7) (2015574-584
 
FeCl3/Ultrasound Mediated Reaction of 2-aminothiophenol with Aldehydes in Water: Synthesis of 2-substituted Benzothiazoles of Pharmacological Interest
Tirumala Venkata Ankayya Srinivas, Ponasanapalli; Bhavani, Sallagundla; Rambabu, Dandela; Venkata Basaveswara Rao, Mandava; Kapavarapu, Ravikumar; Pal, Manojit
Letters in Drug Design & Discovery 12 (6) (2015457-465
 
Toxic effects of chrysoidine on human serum albumin: isothermal titration calorimetry and spectroscopic investigations
Sun, Haoyu; Liu, Yingxue; Li, Meng; Han, Songlin; Yang, Xudan; Liu, Rutao
Luminescence (2015)
 
Three‐dimensional structure of cyclic antibiotic teicoplanin aglycone using NMR distance and dihedral angle restraints in a DMSO solvation model
Gonnella, Nina C; Grinberg, Nelu; Mcloughlin, Mark; Choudhary, Om; Fandrick, Keith; Ma, Shengli
Magnetic Resonance in Chemistry 53 (10) (2015829-835
 
Recombinant production and characterization of a highly active alkaline phosphatase from marine bacterium Cobetia marina
Golotin, Vasily; Balabanova, Larissa; Likhatskaya, Galina; Rasskazov, Valery
Marine Biotechnology 17 (2) (2015130-143
 
New Kunitz-type HCRG polypeptides from the sea anemone Heteractis crispa
Gladkikh, Irina; Monastyrnaya, Margarita; Zelepuga, Elena; Sintsova, Oksana; Tabakmakher, Valentin; Gnedenko, Oksana; Ivanov, Alexis; Hua, Kuo-Feng; Kozlovskaya, Emma
Marine drugs 13 (10) (20156038-6063
 
Molecular dynamics simulation of the human estrogen receptor alpha: contribution to the pharmacophore of the agonists
Jereva, Dessislava; Fratev, Filip; Tsakovska, Ivanka; Alov, Petko; Pencheva, Tania; Pajeva, Ilza
Mathematics and Computers in Simulation (2015)
 
Ahmed, Hany Emary Ali; Zayed, Mohamed F; Ihmaid, Saleh
Med Chem Res 24 (9) (20153537-3550
 
Attempt to Explore the Binding Mechanism of IL-1β Inhibitors via Molecular Docking Studies
Halim, SA; Jawad, M
Med chem 5 (2015452-457
 
Discovery of a series of 2-(pyridinyl)pyrimidines as potent antagonists of GPR40
Waring, Michael J Baker, David J; Bennett, Stuart N L; Dossetter, Alexander G; Fenwick, Mark; Garcia, Rob; Georgsson, Jennie; Groombridge, Sam D; Loxhan, Susan; MacFaul, Philip A; Maskill, Katie G; Morgan, David; Morrell, Jenny; Pointon, Helen; Robb, Graeme R; Smith, David M; Stokes, Stephen; Wilkinson, Gary
Med. Chem. Commun. 6 (20151024-1029 doi
 
Design, synthesis, molecular modeling and anti-breast cancer activity of novel quinazolin-4-one derivatives linked to thiazolidinone, oxadiazole or pyrazole moieties
Ahmed, Marwa F; Belal, Amany; Youns, Mahmoud
Medicinal Chemistry Research 24 (7) (20152993-3007
 
Synthesis, biological activity screening and molecular modeling study of acylaminoacetamide derivatives
Coban, Gunes; Kose, Fadime Aydin; Kirmizibayrak, Petek Ballar; Pabuccuoglu, Varol
Medicinal Chemistry Research 24 (10) (20153710-3729
 
Synthesis, docking studies, and in silico ADMET predictions of some new derivatives of pyrimidine as potential KSP inhibitors
Rashid, Umer; Hassan, Syed Fahad; Nazir, Samina; Wadood, Abdul; Waseem, Muhammad; Ansari, Farzana Latif
Medicinal Chemistry Research 24 (1) (2015304-315
 
Synthesis of N-(3-picolyl)-based 1, 3, 2λ5-benzoxazaphosphinamides as potential 11β-HSD1 enzyme inhibitors
Balam, Satheesh Krishna; Krishnammagari, Suresh Kumar; Harinath, Jayaprakash Soora; Sthanikam, Siva Prasad; Chereddy, Syama Sundar; Pasupuleti, Visweswara Rao; Yellapu, Nanda Kumar; Peddiahgari, Vasu Govardhana Reddy; Cirandur, Suresh Reddy
Medicinal Chemistry Research 24 (3) (20151119-1135
 
Molecular pharmacophore selectivity studies, virtual screening, and in silico ADMET analysis of GPCR antagonists
Ahmed, Hany Emary Ali; Zayed, Mohamed F; Ihmaid, Saleh
Medicinal Chemistry Research 24 (9) (20153537-3550
 
Eco-friendly synthesis and 2D-QSAR study of novel pyrazolines as potential anticolon cancer agents
Farghaly, Thoraya A; Hassaneen, Huwaida ME; Elzahabi, Heba SA
Medicinal Chemistry Research 24 (2) (2015652-668
 
Molecular modeling of plant metabolites with anti-Onchocerca activity
Metuge, Jonathan Alunge; Ntie-Kang, Fidele; Ngwa, Valery Fuh; Babiaka, Smith B; Samje, Moses; Cho-Ngwa, Fidelis
Medicinal Chemistry Research 24 (5) (20152127-2141
 
Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling
Vuorinen, Anna; Schuster, Daniela
Methods 71 (2015113-134
 
Hierarchical virtual screening approaches in small molecule drug discovery
Kumar, Ashutosh; Zhang, Kam YJ
Methods 71 (201526-37
 
Tools for in silico target fishing
Cereto-Massagué, Adrià; Ojeda, María José; Valls, Cristina; Mulero, Miquel; Pujadas, Gerard; Garcia-Vallve, Santiago
Methods 71 (201598-103
 
A new crystal structure fragment-based pharmacophore method for G protein-coupled receptors
Fidom, Kimberley; Isberg, Vignir; Hauser, Alexander S; Mordalski, Stefan; Lehto, Thomas; Bojarski, Andrzej J; Gloriam, David E
Methods 71 (2015104-112
 
Virtual screening strategies: Recent advances in the identification and design of anti-cancer agents
Kumar, Vikash; Krishna, Shagun; Siddiqi, Mohammad Imran
Methods 71 (201564-70
 
Molecular fingerprint similarity search in virtual screening
Cereto-Massagué, Adrià; Ojeda, María José; Valls, Cristina; Mulero, Miquel; Garcia-Vallvé, Santiago; Pujadas, Gerard
Methods 71 (201558-63
 
Pharmacophore Modeling: Methods and Applications
Koes, David Ryan
Methods in Pharmacology and Toxicology (2015)
 
Synergistic Effects Between Thioxanthones and Oxacillin Against Methicillin-Resistant Staphylococcus aureus
Bessa, Lucinda J; Palmeira, Andreia; Gomes, Ana S; Vasconcelos, Vitor; Sousa, Emília; Pinto, Madalena; Martins da Costa, Paulo
Microbial Drug Resistance 21 (4) (2015404-415
 
Discovery and Development of Hepatitis C Virus Inhibitors Targeting the NS5A Protein
Yu, Zhuangzhuang; Zhao, Liwen; You, Qi-Dong
Mini reviews in medicinal chemistry 15 (7) (2015553-581
 
Synthesis, biological activity of thiazolidinones bearing indoline moiety and isatin based hybrids
Havrylyuk, Dmytro; Zimenkovsky, Borys; Lesyk, Roman
Mini-Reviews in Organic Chemistry 12 (1) (201566-87
 
Molecular dynamics-based discovery of novel phosphodiesterase-9A inhibitors with non-pyrazolopyrimidinone scaffolds
Li, Zhe; Lu, Xiao; Feng, Ling-Jun; Gu, Ying; Li, Xingshu; Wu, Yinuo; Luo, Hai-Bin
Molecular BioSystems 11 (1) (2015115-125
 
Target specific proteochemometric model development for BACE1–protein flexibility and structural water are critical in virtual screening
Manoharan, Prabu; Chennoju, Kiranmai; Ghoshal, Nanda
Molecular BioSystems 11 (7) (20151955-1972
 
l-Asparaginase as a new molecular target against leishmaniasis: insights into the mechanism of action and structure-based inhibitor design
Singh, Jasdeep; Srivastava, Ankit; Jha, Pravin; Sinha, Kislay K; Kundu, Bishwajit
Molecular BioSystems 11 (7) (20151887-1896
 
Consensus models for CDK5 inhibitors in silico and their application to inhibitor discovery
Fang, Jiansong; Yang, Ranyao; Gao, Li; Yang, Shengqian; Pang, Xiaocong; Li, Chao; He, Yangyang; Liu, Ai-Lin; Du, Guan-Hua
Molecular Diversity 19 (1) (2015149-162
 
Hypoxia increases IGFBP-1 phosphorylation mediated by mTOR inhibition
Damerill, Ian; Biggar, Kyle K; Abu Shehab, Majida; Li, Shawn Shun-Cheng; Jansson, Thomas; Gupta, Madhulika B
Molecular Endocrinology 30 (2) (2015201-216
 
Structural and functional evidence for testosterone activation of GPRC6A in peripheral tissues
Pi, Min; Kapoor, Karan; Wu, Yunpeng; Ye, Ruisong; Senogles, Susan E; Nishimoto, Satoru K; Hwang, Dong-Jin; Miller, Duane D; Narayanan, Ramesh; Smith, Jeremy C
Molecular Endocrinology 29 (12) (20151759-1773
 
Identification and Validation Novel of VIM‐2 Metallo‐β‐lactamase Tripeptide Inhibitors
Xiao, Jing; Fang, Mi; Shi, Yun; Chen, Hui; Shen, Bingzhen; Chen, Jiao; Lao, Xingzhen; Xu, Hanmei; Zheng, Heng
Molecular Informatics 34 (8) (2015559-567
 
Structural characteristics of the allosteric binding site represent a key to subtype selective modulators of muscarinic acetylcholine receptors
Bermudez, Marcel; Rakers, Christin; Wolber, Gerhard
Molecular Informatics 34 (8) (2015526-530
 
Analysis of the Resistance of Hepatitis C Virus NS5B Polymerase Inhibitors via Docking and Molecular Dynamics Simulation
Uengwetwanit, Tanaporn; Robaa, Dina; Sippl, Wolfgang
Molecular Informatics 34 (2‐3) (201578-83
 
Towards better BBB passage prediction using an extensive and curated data set
Brito‐Sánchez, Yoan; Marrero‐Ponce, Yovani; Barigye, Stephen J; Yaber‐Goenaga, Iván; Morell Pérez, Carlos; Le‐Thi‐Thu, Huong; Cherkasov, Artem
Molecular Informatics 34 (5) (2015308-330
 
Effect of replacing [NTf2] by [PF6] anion on the [BMIm][NTf2] ionic liquid confined by gold
dos Santos, Daniel JVA; Cordeiro, M Natália DS
Molecular Simulation 41 (5-6) (2015455-462
 
Effects of initial settings on computational protein–ligand docking accuracies for several docking programs
Oda, Akifumi; Yamaotsu, Noriyuki; Hirono, Shuichi; Watanabe, Yurie; Fukuyoshi, Shuichi; Takahashi, Ohgi
Molecular Simulation 41 (10-12) (20151027-1034
 
Transcript expression of the freeze responsive gene fr10 in Rana sylvatica during freezing, anoxia, dehydration, and development
Sullivan, KJ; Biggar, KK; Storey, KB
Molecular and cellular biochemistry 399 (1-2) (201517-25
 
Novel application of luciferase assay for the in vitro functional assessment of KAL1 variants in three females with septo-optic dysplasia (SOD)
McCabe, Mark J; Hu, Youli; Gregory, Louise C; Gaston-Massuet, Carles; Alatzoglou, Kyriaki S; Saldanha, José W; Gualtieri, Angelica; Thankamony, Ajay; Hughes, Ieuan; Townshend, Sharron
Molecular and cellular endocrinology 417 (201563-72
 
FRET detection of lymphocyte function–associated antigen-1 conformational extension
Chigaev, Alexandre; Smagley, Yelena; Haynes, Mark K; Ursu, Oleg; Bologa, Cristian G; Halip, Liliana; Oprea, Tudor; Waller, Anna; Carter, Mark B; Zhang, Yinan
Molecular biology of the cell 26 (1) (201543-54
 
Naphthol AS-E phosphate inhibits the activity of the transcription factor Myb by blocking the interaction with the KIX domain of the coactivator p300
Uttarkar, Sagar; Dukare, Sandeep; Bopp, Bertan; Goblirsch, Michael; Jose, Joachim; Klempnauer, Karl-Heinz
Molecular cancer therapeutics 14 (6) (20151276-1285
 
Predicting dual-targeting anti-influenza agents using multi-models
Wang, Yu; Ge, Hu; Li, Yali; Xie, Yufang; He, Yingyan; Xu, Mengyan; Gu, Qiong; Xu, Jun
Molecular diversity 19 (1) (2015123-134
 
Latest QSAR study of adenosine A_ {\ mathrm {2B}} receptor affinity of xanthines and deazaxanthines
Pérez-Garrido, Alfonso; Rivero-Buceta, Virginia; Cano, Gaspar; Kumar, Sanjay; Pérez-Sánchez, Horacio; Bautista, Marta Teijeira
Molecular diversity 19 (4) (2015975-989
 
A 1H NMR Study of Host/Guest Supramolecular Complexes of a Curcumin Analogue with β-Cyclodextrin and a β-Cyclodextrin-Conjugated Gemini Surfactant
Poorghorban, Masoomeh; Karoyo, Abdalla H; Grochulski, Pawel; Verrall, Ronald E; Wilson, Lee D; Badea, Ildiko
Molecular pharmaceutics 12 (8) (20152993-3006
 
Flagging drugs that inhibit the bile salt export pump
Montanari, Floriane; Pinto, Marta; Khunweeraphong, Narakorn; Wlcek, Katrin; Sohail, M Imran; Noeske, Tobias; Boyer, Scott; Chiba, Peter; Stieger, Bruno; Kuchler, Karl
Molecular pharmaceutics 13 (1) (2015163-171
 
Identification of Novel Inhibitors of Organic Anion Transporting Polypeptides 1B1 and 1B3 (OATP1B1 and OATP1B3) Using a Consensus Vote of Six Classification Models
Kotsampasakou, Eleni; Brenner, Stefan; Jäger, Walter; Ecker, Gerhard F
Molecular pharmaceutics 12 (12) (20154395-4404
 
Statin lactonization by uridine 5′-diphospho-glucuronosyltransferases (UGTs)
Schirris, Tom JJ; Ritschel, Tina; Bilos, Albert; Smeitink, Jan AM; Russel, Frans GM
Molecular pharmaceutics 12 (11) (20154048-4055
 
An integrated biological approach to guide the development of metal-chelating inhibitors of influenza virus PA endonuclease
Stevaert, Annelies; Nurra, Salvatore; Pala, Nicolino; Carcelli, Mauro; Rogolino, Dominga; Shepard, Caitlin; Domaoal, Robert A; Kim, Baek; Alfonso-Prieto, Mercedes; Marras, Salvatore AE
Molecular pharmacology 87 (2) (2015323-337
 
A multifaceted GABAA receptor modulator: Functional properties and mechanism of action of the sedative-hypnotic and recreational drug methaqualone (Quaalude)
Hammer, Harriet; Bader, Benjamin M; Ehnert, Corina; Bundgaard, Christoffer; Bunch, Lennart; Hoestgaard-Jensen, Kirsten; Schroeder, Olaf H-U; Bastlund, Jesper F; Gramowski-Voß, Alexandra; Jensen, Anders A
Molecular pharmacology 88 (2) (2015401-420
 
Detection of new biased agonists for the serotonin 5-HT2A receptor: modeling and experimental validation
Martí-Solano, Maria; Iglesias, Alba; de Fabritiis, Gianni; Sanz, Ferran; Brea, José; Loza, M Isabel; Pastor, Manuel; Selent, Jana
Molecular pharmacology 87 (4) (2015740-746
 
Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms
Ying, Jiali; Zhang, Ting; Tang, Meng
Nanomaterials 5 (4) (20151620-1637
 
Insights into Enzyme Catalysis and Thyroid Hormone Regulation of Cerebral Ketimine Reductase/μ-Crystallin Under Physiological Conditions
Hallen, André; Cooper, Arthur JL; Jamie, Joanne F; Karuso, Peter
Neurochemical research 40 (6) (20151252-1266
 
‘Second-generation’mephedrone analogs, 4-MEC and 4-MePPP, differentially affect monoamine transporter function
Saha, Kusumika; Partilla, John S; Lehner, Kurt R; Seddik, Amir; Stockner, Thomas; Holy, Marion; Sandtner, Walter; Ecker, Gerhard F; Sitte, Harald H; Baumann, Michael H
Neuropsychopharmacology 40 (6) (20151321-1331
 
Diverse synthesis of natural product inspired fused and spiro-heterocyclic scaffolds via ring distortion and ring construction strategies
Bathula, Chandramohan; Dangi, Poonam; Hati, Santanu; Agarwal, Rahul; Munshi, Parthapratim; Singh, Ashutosh; Singh, Shailja; Sen, Subhabrata
New Journal of Chemistry 39 (12) (20159281-9292
 
An in silico protocol for identifying potential poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors from chemical databases
Niu, Miaomiao; Gu, Yueqing
New Journal of Chemistry 39 (2) (20151060-1066
 
Base damage, local sequence context and TP53 mutation hotspots: a molecular dynamics study of benzo [a] pyrene induced DNA distortion and mutability
Menzies, Georgina E; Reed, Simon H; Brancale, Andrea; Lewis, Paul D
Nucleic acids research 43 (19) (20159133-9146
 
Ribavirin as a tri-targeted antitumor repositioned drug
la Cruz-Hernandez, De; Medina-Franco, Jose Luis; Trujillo, Jaenai; Chavez-Blanco, Alma; Dominguez-Gomez, Guadalupe; Perez-Cardenas, Enrique; Gonzalez-Fierro, Aurora; Taja-Chayeb, Lucia; Dueñas-Gonzalez, Alfonso
Oncology reports 33 (5) (20152384-2392
 
Curcumin suppresses stem-like traits of lung cancer cells via inhibiting the JAK2/STAT3 signaling pathway
Wu, Lichuan; Guo, Liangxia; Liang, Yuehui; Liu, Xu; Jiang, Lihe; Wang, Lisheng
Oncology reports 34 (6) (20153311-3317
 
Redox process is crucial for inhibitory properties of aurintricarboxylic acid against activity of YopH: virulence factor of Yersinia pestis
Kuban-Jankowska, Alicja; Sahu, Kamlesh K; Niedzialkowski, Pawel; Gorska, Magdalena; Tuszynski, Jack A; Ossowski, Tadeusz; Wozniak, Michal
Oncotarget 6 (21) (201518364
 
Afatinib reverses multidrug resistance in ovarian cancer via dually inhibiting ATP binding cassette subfamily B member 1
Wang, SQ; Liu, ST; Zhao, BX; Yang, FH; Wang, YT; Liang, QY; Sun, YB; Liu, Yuan; Song, ZH; Cai, Yun
Oncotarget 6 (28) (201526142-26160
 
Hydroxyethylene isosteres introduced in type II collagen fragments substantially alter the structure and dynamics of class II MHC A q/glycopeptide complexes
Lindgren, Cecilia; Andersson, Ida E; Berg, Lotta; Dobritzsch, Doreen; Ge, Changrong; Haag, Sabrina; Uciechowska, Urszula; Holmdahl, Rikard; Kihlberg, Jan; Linusson, Anna
Organic & biomolecular chemistry 13 (22) (20156203-6216
 
A diversity-oriented synthesis strategy enabling the combinatorial-type variation of macrocyclic peptidomimetic scaffolds
Isidro-Llobet, Albert; Georgiou, Kathy Hadje; Galloway, Warren RJD; Giacomini, Elisa; Hansen, Mette R; Méndez-Abt, Gabriela; Tan, Yaw Sing; Carro, Laura; Sore, Hannah F; Spring, David R
Organic & biomolecular chemistry 13 (15) (20154570-4580
 
1, 8-Naphthalimide derivatives: new leads against dynamin I GTPase activity
Abdel-Hamid, Mohammed K; Macgregor, Kylie A; Odell, Luke R; Chau, Ngoc; Mariana, Anna; Whiting, Ainslie; Robinson, Phillip J; McCluskey, Adam
Organic & biomolecular chemistry 13 (29) (20158016-8028
 
Trigonal scaffolds for multivalent targeting of melanocortin receptors
Elshan, NGR Dayan; Jayasundera, Thanuja; Anglin, Bobbi L; Weber, Craig S; Lynch, Ronald M; Mash, Eugene A
Organic & biomolecular chemistry 13 (6) (20151778-1791
 
Linear scaffolds for multivalent targeting of melanocortin receptors
Dehigaspitiya, Dilani Chathurika; Anglin, Bobbi L; Smith, Kara R; Weber, Craig S; Lynch, Ronald M; Mash, Eugene A
Organic & biomolecular chemistry 13 (47) (201511507-11517
 
Design, characterization and cellular uptake studies of fluorescence-labeled prototypic cathepsin inhibitors
Kohl, Franziska; Schmitz, Janina; Furtmann, Norbert; Schulz-Fincke, Anna-Christina; Mertens, Matthias D; Küppers, Jim; Benkhoff, Marcel; Tobiasch, Edda; Bartz, Ulrike; Bajorath, Jürgen
Organic & biomolecular chemistry 13 (41) (201510310-10323
 
Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials
Anusha, Sebastian; Sinha, Ameya; Rajeev, CP Babu; Chu, Trang TT; Mathai, Jessin; Ximei, Huang; Fuchs, Julian E; Shivananju, NanjundaSwamy; Bender, Andreas; Preiser, Peter Rainer
Organic & biomolecular chemistry 13 (43) (201510681-10690
 
New PKS-NRPS tetramic acids and pyridinone from an Australian marine-derived fungus, Chaunopycnis sp
Shang, Zhuo; Li, Li; Esposito, Breno P; Salim, Angela A; Khalil, Zeinab G; Quezada, Michelle; Bernhardt, Paul V; Capon, Robert J
Organic & biomolecular chemistry 13 (28) (20157795-7802
 
Screening of quinoline, 1, 3-benzoxazine, and 1, 3-oxazine-based small molecules against isolated methionyl-tRNA synthetase and A549 and HCT116 cancer cells including an in silico binding mode analysis
Bharathkumar, Hanumantharayappa; Mohan, Chakrabhavi Dhananjaya; Rangappa, Shobith; Kang, Taehee; Keerthy, HK; Fuchs, Julian E; Kwon, Nam Hoon; Bender, Andreas; Kim, Sunghoon; Rangappa, Kanchugarakoppal S
Organic & biomolecular chemistry 13 (36) (20159381-9387
 
Decorated Macrocycles via Ring-Closing Double-Reductive Amination. Identification of an Apoptosis Inducer of Leukemic Cells That at Least Partially Antagonizes a 5-HT2 Receptor
Zhou, Jian; Reidy, Mairead; O’Reilly, Ciaran; Jarikote, Dilip V; Negi, Arvind; Samali, Afshin; Szegezdi, Eva; Murphy, Paul V
Organic letters 17 (7) (20151672-1675
 
Trypanothione reductase: a target protein for a combined in vitro and in silico screening approach
Beig, Mathias; Oellien, Frank; Garoff, Linnéa; Noack, Sandra; Krauth-Siegel, R Luise; Selzer, Paul M
PLOS Negl Trop Dis 9 (6) (2015e0003773
 
Detailed Per-residue Energetic Analysis Explains the Driving Force for Microtubule Disassembly
Ayoub, Ahmed T; Klobukowski, Mariusz; Tuszynski, Jack A
PLoS Comput Biol 11 (6) (2015e1004313
 
The Suramin Derivative NF449 Interacts with the 5-fold Vertex of the Enterovirus A71 Capsid to Prevent Virus Attachment to PSGL-1 and Heparan Sulfate
Nishimura, Yorihiro; McLaughlin, Noel P; Pan, Jieyan; Goldstein, Sara; Hafenstein, Susan; Shimizu, Hiroyuki; Winkler, Jeffrey D; Bergelson, Jeffrey M
PLoS Pathog 11 (10) (2015e1005184
 
Anti-trypanosomal activities and structural chemical properties of selected compound classes
Ponte-Sucre, Alicia; Bruhn, Heike; Schirmeister, Tanja; Cecil, Alexander; Albert, Christian R; Buechold, Christian; Tischer, Maximilian; Schlesinger, Susanne; Goebel, Tim; Fuß, Antje
Parasitology research 114 (2) (2015501-512
 
Protection against Helicobacter pylori infection in BALB/c mice by oral administration of multi-epitope vaccine of CTB-UreI-UreB
Yang, Jing; Dai, Lv-xia; Pan, Xing; Wang, Hongren; Li, Bei; Zhu, Jie; Li, Ming-yuan; Shi, Xin-li; Wang, Bao-ning
Pathogens and disease 73 (5) (2015ftv026
 
Effect of spacer length and type on the biological activity of peptide‐polysaccharide matrices
Kumai, Jun; Hozumi, Kentaro; Yamada, Yuji; Katagiri, Fumihiko; Kikkawa, Yamato; Nomizu, Motoyoshi
Peptide Science (2015)
 
Specific affinity‐labeling of the nociceptin ORL1 receptor using a thiol‐activated Cys (Npys)‐containing peptide ligand
Matsushima, Ayami; Nishimura, Hirokazu; Matsuyama, Yutaka; Liu, Xiaohui; Costa, Tommaso; Shimohigashi, Yasuyuki
Peptide Science (2015)
 
Development of Novel Bacteriostatic Agents against Mycobacterium tuberculosis Using In silico Techniques
Pandrangi, A
Pharm Anal Acta 6 (374) (20152
 
Recent advances in allosteric androgen receptor inhibitors for the potential treatment of castration-resistant prostate cancer
Martinez-Ariza, Guillermo; Hulme, Christopher
Pharmaceutical patent analyst 4 (5) (2015387-402
 
Identification of nitazoxanide as a group I metabotropic glutamate receptor negative modulator for the treatment of neuropathic pain: An in silico drug repositioning study
Ai, Ni; Wood, Richard D; Welsh, William J
Pharmaceutical research 32 (8) (20152798-2807
 
Comparative Modeling of Serotonin Receptors 5ht2a and 5ht2c and In-silico Investigation of their Potential as Off-Target to Ethinylestradiol
Ahmed, Rehab; Khalid, Asaad
Pharmaceutics & Drug Delivery Research 2013 (2015)
 
Dimeric human sulfotransferase 1B1 displays cofactor‐dependent subunit communication
Tibbs, Zachary E; Falany, Charles N
Pharmacology research & perspectives 3 (3) (2015)
 
Novel Multiple Type Molecular Targeted Antitumor Agents: Preparation and Preclinical Evaluation of Low-Molecular-Weight Phospha Sugar Derivatives
Makita, Reiko; Yamashita, Mitsuji; Yamaoka, Mayumi; Fujie, Michio; Nakamura, Satoki; Oshikawa, Tatsuo; Yamashita, Junko; Yamada, Manabu; Asai, Kazuhide; Suyama, Takuya
Phosphorus, Sulfur, and Silicon and the Related Elements 190 (5-6) (2015733-740
 
Theoretical kinetic study for methyl levulinate: oxidation by OH and CH 3 radicals and further unimolecular decomposition pathways
Thion, S; Zaras, AM; Szőri, M; Dagaut, P
Physical Chemistry Chemical Physics 17 (36) (201523384-23391
 
A catalytic triad–Lys-Asn-Asp–Is essential for the catalysis of the methyl transfer in plant cation-dependent O-methyltransferases
Brandt, Wolfgang; Manke, Kerstin; Vogt, Thomas
Phytochemistry 113 (2015130-139
 
Raddeanin A, a triterpenoid saponin isolated from Anemone raddeana, suppresses the angiogenesis and growth of human colorectal tumor by inhibiting VEGFR2 signaling
Guan, Ying-Yun; Liu, Hai-Jun; Luan, Xin; Xu, Jian-Rong; Lu, Qin; Liu, Ya-Rong; Gao, Yun-Ge; Zhao, Mei; Chen, Hong-Zhuan; Fang, Chao
Phytomedicine 22 (1) (2015103-110
 
A wheat lipid transfer protein (TdLTP4) promotes tolerance to abiotic and biotic stress in Arabidopsis thaliana
Safi, Hela; Saibi, Walid; Alaoui, Meryem Mrani; Hmyene, Abdelaziz; Masmoudi, Khaled; Hanin, Moez; Brini, Faïçal
Plant Physiology and Biochemistry 89 (201564-75
 
The crystal structure of the thiocyanate-forming protein from Thlaspi arvense, a kelch protein involved in glucosinolate breakdown
Gumz, Frauke; Krausze, Joern; Eisenschmidt, Daniela; Backenköhler, Anita; Barleben, Leif; Brandt, Wolfgang; Wittstock, Ute
Plant molecular biology 89 (1-2) (201567-81
 
Identification of regions in the receiver domain of the ETHYLENE RESPONSE1 ethylene receptor of Arabidopsis important for functional divergence
Bakshi, Arkadipta; Wilson, Rebecca L; Lacey, Randy F; Kim, Heejung; Wupalapapati, Sai Keerthana; Binder, Brad
Plant physiology (2015pp. 00626.2015
 
The ABC of phytohormone translocation
Hellsberg, Eva; Montanari, Floriane; Ecker, Gerhard F
Planta medica 81 (06) (2015474-487
 
Comparison of the inhibitory effects of delphinidin and its glycosides on cell transformation
Sogo, Takayuki; Kumamoto, Takuma; Ishida, Hisako; Hisanaga, Ayami; Sakao, Kozue; Terahara, Norihiko; Wada, Koji; Hou, De-Xing
Planta medica 81 (01) (201526-31
 
How to Valorize Biodiversity? Letʼs Go Hashing, Extracting, Filtering, Mining, Fishing
Do, Quoc Tuan; Medina-Franco, José L; Scior, Thomas; Bernard, Philippe
Planta medica 81 (06) (2015436-449
 
Inhibition of collagenase by mycosporine-like amino acids from marine sources
Hartmann, Anja; Gostner, Johanna; Fuchs, Julian E; Chaita, Eliza; Aligiannis, Nektarios; Skaltsounis, Leandros; Ganzera, Markus
Planta medica 81 (10) (2015813-820
 
Chemography of natural product space
Miyao, Tomoyuki; Reker, Daniel; Schneider, Petra; Funatsu, Kimito; Schneider, Gisbert
Planta medica 81 (06) (2015429-435
 
A facile route to diverse assemblies by host–guest recognition
Zhou, Xing; Han, Songling; Zhang, Qixiong; Dou, Yin; Guo, Jiawei; Che, Ling; Li, Xiaohui; Zhang, Jianxiang
Polymer Chemistry 6 (19) (20153716-3727
 
Sugar-based amphiphilic nanoparticles arrest atherosclerosis in vivo
Lewis, Daniel R; Petersen, Latrisha K; York, Adam W; Zablocki, Kyle R; Joseph, Laurie B; Kholodovych, Vladyslav; Prud’homme, Robert K; Uhrich, Kathryn E; Moghe, Prabhas V
Proceedings of the National Academy of Sciences 112 (9) (20152693-2698
 
Receptor sequestration in response to β-arrestin-2 phosphorylation by ERK1/2 governs steady-state levels of GPCR cell-surface expression
Paradis, Justine S; Ly, Stevenson; Blondel-Tepaz, Élodie; Galan, Jacob A; Beautrait, Alexandre; Scott, Mark GH; Enslen, Hervé; Marullo, Stefano; Roux, Philippe P; Bouvier, Michel
Proceedings of the National Academy of Sciences 112 (37) (2015E5160-E5168
 
Dialkylresorcinols as bacterial signaling molecules
Brameyer, Sophie; Kresovic, Darko; Bode, Helge B; Heermann, Ralf
Proceedings of the National Academy of Sciences 112 (2) (2015572-577
 
The synthesis and characterization of the hydrazone ligand and its metal complexes and their performance in epoxy formulation surface coatings
El-Wahab, H Abd
Progress in Organic Coatings 89 (2015106-113
 
Asymmetric mutations in the tetrameric R67 dihydrofolate reductase reveal high tolerance to active‐site substitutions
Ebert, Maximilian CCJC; Morley, Krista L; Volpato, Jordan P; Schmitzer, Andreea R; Pelletier, Joelle N
Protein Science 24 (4) (2015495-507
 
Optimization of rotamers prior to template minimization improves stability predictions made by computational protein design
Davey, James A; Chica, Roberto A
Protein Science 24 (4) (2015545-560
 
K114 (trans, trans)‐bromo‐2, 5‐bis (4‐hydroxystyryl) benzene is an efficient detector of cationic amyloid fibrils
Selmani, Veli; Robbins, Kevin J; Ivancic, Valerie A; Lazo, Noel D
Protein Science 24 (3) (2015420-425
 
Substrate specificity profiling of peptidyl-Lys metallopeptidase of Armillaria mellea by FRET based peptide library
Olesen, Kjeld; Ostergaard, Soren; Thim, Lars; Norby, Inga; Meldal, Morten
Protein and peptide letters 22 (6) (2015514-524
 
Expression, purification of IL-38 in Escherichia coli and production of polyclonal antibodies
Hu, Zhonglan; Chen, Zhenyu; Huang, Nongyu; Teng, Xiu; Zhang, Jun; Wang, Zhen; Wei, Xiaoqiong; Qin, Ke; Liu, Xiao; Wu, Xueping
Protein expression and purification 107 (201576-82
 
Prediction of VH–VL domain orientation for antibody variable domain modeling
Bujotzek, Alexander; Dunbar, James; Lipsmeier, Florian; Schäfer, Wolfgang; Antes, Iris; Deane, Charlotte M; Georges, Guy
Proteins: Structure, Function, and Bioinformatics 83 (4) (2015681-695
 
Gene Expression Profiling Reveals Underlying Molecular Mechanism of Hepatoprotective Effect of Orthosiphon stamineus and Morinda citrifolia on Thioacetamide-Induced Hepatotoxicity
Alshawsh, Mohammed Abdullah; Amin, Zahraa Abdulqader; Abdulla, Mahmood AMEEN
Public Health 18 (1) (20151-51
 
Genomic Medicine Programs of the National Human Genome Research Institute
Manolio, TA
Public Health 18 (1) (20151-51
 
An Introduction to the Basic Concepts in QSAR-Aided Drug Design
Hamzeh-Mivehroud, Maryam; Sokouti, Babak; Dastmalchi, Siavoush
Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (20151
 
3.2 Binding mode characterization of novel RNA polymerase inhibitors using a combined chemical and NMR approach
Fruth, Martina; Plaza, Alberto; Hinsberger, Stefan; Sahner, J Henning; Haupenthal, Jörg; Bischoff, Markus; Jansen, Rolf; Müller, Rolf; Hartmann, Rolf W
RATIONAL DEVELOPMENT OF ANTI-INFECTIVES WITH NOVEL TARGET-SITES AND NEW MECHANISMS OF ACTION TO OVERCOME BACTERIAL RESISTANCES (201548
 
Molecular docking studies and biological evaluation of chalcone based pyrazolines as tyrosinase inhibitors and potential anticancer agents
Qin, Hua-Li; Shang, Zhen-Peng; Jantan, Ibrahim; Tan, Oya Unsal; Hussain, Muhammad Ajaz; Sher, Muhammad; Bukhari, Syed Nasir Abbas
RSC Advances 5 (57) (201546330-46338
 
A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors
Areias, LRP; Ruivo, EFP; Gonçalves, LM; Duarte, MT; André, V; Moreira, R; Lucas, SD; Guedes, RC
RSC Advances 5 (64) (201551717-51721
 
Identification and analysis of the currently available high-confidence three-dimensional activity cliffs
Furtmann, Norbert; Hu, Ye; Gütschow, Michael; Bajorath, Jürgen
RSC Advances 5 (54) (201543660-43668
 
Discovery of NAD (P) H: quinone oxidoreductase 1 (NQO1) inhibitors with novel chemical scaffolds by shape-based virtual screening combined with cascade docking
Bian, Jinlei; Qian, Xue; Deng, Bang; Xu, Xiaoli; Guo, Xiaoke; Wang, Yalou; Li, Xiang; Sun, Haopeng; You, Qidong; Zhang, Xiaojin
RSC Advances 5 (61) (201549471-49479
 
Epigenetic relevant chemical space: a chemoinformatic characterization of inhibitors of DNA methyltransferases
Fernández-de Gortari, Eli; Medina-Franco, José L
RSC Advances 5 (106) (201587465-87476
 
MOLPRINT 2D-based identification and synthesis of novel chromene based small molecules that target PLA2: validation through chemo-and bioinformatics approaches
Keerthy, Hosadurga K; Vivek, Hamse K; Bharathkumar, Hanumantharayappa; Rangappa, Shobith; Bulusu, Krishna C; Mervin, Lewis H; Fuchs, Julian E; Priya, Babu S; Bender, Andreas; Rangappa, Kanchugarakoppal S
RSC Advances 5 (109) (201589797-89808
 
Exploration of a library of triazolothiadiazole and triazolothiadiazine compounds as a highly potent and selective family of cholinesterase and monoamine oxidase inhibitors: design, synthesis, X-ray diffraction analysis and molecular docking studies
Khan, Imtiaz; Bakht, Syeda Mahwish; Ibrar, Aliya; Abbas, Saba; Hameed, Shahid; White, Jonathan M; Rana, Usman Ali; Zaib, Sumera; Shahid, Mohammad; Iqbal, Jamshed
RSC Advances 5 (27) (201521249-21267
 
Adsorption behavior of a computer-aid designed magnetic molecularly imprinted polymer via response surface methodology
Zhang, Kai; Zou, Wenyue; Zhao, Hongyan; Dramou, Pierre; Pham-Huy, Chuong; He, Jia; He, Hua
RSC Advances 5 (75) (201561161-61169
 
Synthesis and in vitro bioactivity evaluation of new glucose and xylitol ester derivatives of 5-aminosalicylic acid
Yousefi, Samira; Bayat, Saadi; Rahman, Mohd Basyaruddin Abdul; Ismail, Intan Safinar; Saki, Elnaz; Abdulmalek, Emilia
RSC Advances 5 (118) (201597295-97307
 
Identifying MurI uncompetitive inhibitors by correlating decomposed binding energies with bioactivity
Le, Xiu; Gu, Qiong; Xu, Jun
RSC Advances 5 (51) (201540536-40545
 
Fang, Zhen; Zhang, Juan; Liu, Baihong; Du, Guocheng; Chende, Jian
RSC Advances
 
Human serum albumin-specific recognition of the natural herbal extract of Stryphnodendron polyphyllum through STD NMR, hyphenations and docking simulation studies
Tanoli, Sheraz AK; Tanoli, Nazish U; Bondancia, Tatiani M; Usmani, Saman; Ul-Haq, Zaheer; Fernandes, João B; Thomasi, Sérgio S; Ferreira, Antonio G
RSC Advances 5 (30) (201523431-23442
 
Genetic incorporation of d-amino acids into green fluorescent protein based on polysubstrate specificity
Ma, Hairong; Liu, Nan; Shi, Shaobo; Wang, Shuzhen; Chen, Yijun
RSC Advances 5 (49) (201539580-39586
 
Spirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies
Mujahid, M; Yogeeswari, P; Sriram, D; Basavanag, UMV; Díaz-Cervantes, Erik; Córdoba-Bahena, Luis; Robles, Juvencio; Gonnade, RG; Karthikeyan, M; Vyas, Renu
RSC Advances 5 (129) (2015106448-106460
 
New aryloxy-quinone derivatives as potential anti-Chagasic agents: synthesis, trypanosomicidal activity, electrochemical properties, pharmacophore elucidation and 3D-QSAR analysis
Vázquez, Karina; Espinosa-Bustos, Christian; Soto-Delgado, Jorge; Tapia, Ricardo A; Varela, Javier; Birriel, Estefanía; Segura, Rodrigo; Pizarro, Jaime; Cerecetto, Hugo; González, Mercedes
RSC Advances 5 (80) (201565153-65166
 
Rational design of a peptide capture agent for CXCL8 based on a model of the CXCL8: CXCR1 complex
Helmer, Dorothea; Rink, Ina; Dalton, James AR; Brahm, Kevin; Jöst, Marina; Nargang, Tobias M; Blum, Witali; Wadhwani, Parvesh; Brenner-Weiss, Gerald; Rapp, Bastian E
RSC Advances 5 (33) (201525657-25668
 
Multifunctional 3-Schiff base-4-hydroxycoumarin derivatives with monoamine oxidase inhibition, anti-β-amyloid aggregation, metal chelation, antioxidant and neuroprotection properties against Alzheimer's disease
Wang, Zhi-Min; Xie, Sai-Sai; Li, Xue-Mei; Wu, Jia-Jia; Wang, Xiao-Bing; Kong, Ling-Yi
RSC Advances 5 (86) (201570395-70409
 
Activity landscape sweeping: insights into the mechanism of inhibition and optimization of DNMT1 inhibitors
Naveja, J Jesús; Medina-Franco, José L
RSC Advances 5 (78) (201563882-63895
 
Facile and expedient access to bis-coumarin–iminothiazole hybrids by molecular hybridization approach: synthesis, molecular modelling and assessment of alkaline phosphatase inhibition, anticancer and antileishmanial potential
Ibrar, Aliya; Zaib, Sumera; Khan, Imtiaz; Jabeen, Farukh; Iqbal, Jamshed; Saeed, Aamer
RSC Advances 5 (109) (201589919-89931
 
Design of a structural framework with potential use to develop balanced multifunctional agents against Alzheimer's disease
Jiang, Guohua; Wang, Chunwei; Li, Gen; Li, Su-Yi; Xie, Sai-Sai; Huang, Ming; Kong, Ling-Yi
RSC Advances 1 (5) (201514242-14255
 
In silico, in vitro and cellular analysis with a kinome-wide inhibitor panel correlates cellular LRRK2 dephosphorylation to inhibitor activity on LRRK2
Vancraenenbroeck, Renée; De Raeymaecker, Joren; Lobbestael, Evy; Gao, Fangye; De Maeyer, Marc; Voet, Arnout; Baekelandt, Veerle; Taymans, Jean-Marc
Regulation and targeting of enzymes mediating Parkinson’s disease pathogenesis: focus on Parkinson’s disease Kinases, GTPases and ATPases (201586
 
Synthesis, antimicrobial evaluation, and molecular
Mohamed, Neama A; El-Serwy, Walaa S; Abd El-Karim, Somaia S; Awad, Ghada EA; Elseginy, Samia A
Res Chem Intermed 41 (5) (2015doi
 
Evaluation of 4-alkoxychalcones as a new class of antiglycating agents: a combined experimental and docking study
Abbas, Asghar; Kalsoom, Saima; Hadda, Taibi Ben; Naseer, Muhammad Moazzam
Research on Chemical Intermediates 41 (9) (20156443-6462
 
Polycyclic propargylamine derivatives as multifunctional neuroprotective agents
Zindo, Frank T; Joubert, Jacques; Malan, Sarel F
SA Pharmaceutical Journal 82 (2) (201532-34
 
Quantitative structure–activity relationship study on BTK inhibitors by modified multivariate adaptive regression spline and CoMSIA methods
Xu, A; Zhang, Y; Ran, T; Liu, H; Lu, S; Xu, J; Xiong, X; Jiang, Y; Lu, T; Chen, Y
SAR and QSAR in Environmental Research 26 (4) (2015279-300
 
Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols
Furuhama, A; Hasunuma, K; Aoki, Y
SAR and QSAR in Environmental Research 26 (4) (2015301-323
 
Binding of the sphingolipid S1P to hTERT stabilizes telomerase at the nuclear periphery by allosterically mimicking protein phosphorylation
Selvam, Shanmugam Panneer; De Palma, Ryan M; Oaks, Joshua J; Oleinik, Natalia; Peterson, Yuri K; Stahelin, Robert V; Skordalakes, Emmanuel; Ponnusamy, Suriyan; Garrett-Mayer, Elizabeth; Smith, Charles D
Sci. Signal. 8 (381) (2015ra58-ra58
 
Crystal structure of a mycobacterial Insig homolog provides insight into how these sensors monitor sterol levels
Ren, Ruobing; Zhou, Xinhui; He, Yuan; Ke, Meng; Wu, Jianping; Liu, Xiaohui; Yan, Chuangye; Wu, Yixuan; Gong, Xin; Lei, Xiaoguang
Science 349 (6244) (2015187-191
 
Synthesis, spectroscopic properties, molecular docking, anti-colon cancer and anti-microbial studies of some novel metal complexes for 2-amino-4-phenylthiazole derivative
Al-Harbi, Sami A; Bashandy, Mahmoud S; Al-Saidi, Hammed M; Emara, Adel AA; Mousa, Tarek AA
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 145 (2015425-439
 
The effect of sarafloxacin on Cu/ZnSOD structure and activity
Cao, Zhaozhen; Liu, Rutao; Dong, Ziliang; Yang, Xinping; Chen, Yadong
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 (2015601-606
 
Minutaside A, new α‐amylase inhibitor flavonol glucoside from Tagetes minuta: Antidiabetic, antioxidant, and molecular modeling studies
Ibrahim, Sabrin RM; Mohamed, Gamal A; Abdel‐Latif, Mohamed MM; El‐Messery, Shahenda M; Al Musayeib, Nawal M; Shehata, Ibrahim A
Starch‐Stärke 67 (11-12) (2015976-984
 
3, 16-Bisquaternary ammonium steroid derivatives as neuromuscular blocking agents: Synthesis and biological evaluation
Hu, Hao; Rao, Zhigang; Feng, Min; Wu, Zhe; Xu, Jianrong; Chen, Hongzhuan; Liu, Peng; Xiao, Yuling; Hong, Xuechuan; Hu, Xianming
Steroids 96 (2015103-114
 
Discovery of substrates for a SET domain lysine methyltransferase predicted by multistate computational protein design
Lanouette, Sylvain; Davey, James A; Elisma, Fred; Ning, Zhibin; Figeys, Daniel; Chica, Roberto A; Couture, Jean-François
Structure 23 (1) (2015206-215
 
Prediction of stable globular proteins using negative design with non-native backbone ensembles
Davey, James A; Damry, Adam M; Euler, Christian K; Goto, Natalie K; Chica, Roberto A
Structure 23 (11) (20152011-2021
 
Synthesis and Evaluation of the Biological Profile of Novel Analogues of Nucleosides and of Potential Mimetics of Sugar Phosphates and Nucleotides
Xavier, Nuno M; Lucas, Susana D; Jorda, Radek; Schwarz, Stefan; Loesche, Anne; Csuk, René; Oliveira, M Conceição
Synlett 26 (19) (20152663-2672
 
Six new 3, 4-seco-27-norlanostane triterpenes from the medicinal mushroom Ganoderma boninense and their antiplasmodial activity and agonistic activity to LXRβ
Ma, Ke; Li, Li; Bao, Li; He, Luwei; Sun, Chen; Zhou, Bing; Si, Shuyi; Liu, Hongwei
Tetrahedron 71 (12) (20151808-1814
 
Sphingosine 1-phosphate is a ligand for peroxisome proliferator-activated receptor-γ that regulates neoangiogenesis
Parham, Kate A; Zebol, Julia R; Tooley, Katie L; Sun, Wai Y; Moldenhauer, Lachlan M; Cockshell, Michaelia P; Gliddon, Briony L; Moretti, Paul A; Tigyi, Gabor; Pitson, Stuart M
The FASEB Journal 29 (9) (20153638-3653
 
Structural Analysis of Der p 1–Antibody Complexes and Comparison with Complexes of Proteins or Peptides with Monoclonal Antibodies
Osinski, Tomasz; Pomés, Anna; Majorek, Karolina A; Glesner, Jill; Offermann, Lesa R; Vailes, Lisa D; Chapman, Martin D; Minor, Wladek; Chruszcz, Maksymilian
The Journal of Immunology 195 (1) (2015307-316
 
Identification of 12/15-lipoxygenase as a regulator of axon degeneration through high-content screening
Rudhard, York; Ghosh, Arundhati Sengupta; Lippert, Beatrix; Böcker, Alexander; Pedaran, Mehdi; Krämer, Joachim; Ngu, Hai; Foreman, Oded; Liu, Yichin; Lewcock, Joseph W
The Journal of Neuroscience 35 (7) (20152927-2941
 
Synthesis of Spiroligomer-Containing Macrocycles
Zhao, Qingquan; Schafmeister, Christian E
The Journal of Organic Chemistry 80 (18) (20158968-8978
 
Redox potentials of protein disulfide bonds from free-energy calculations
Li, Wenjin; Baldus, Ilona B; Gräter, Frauke
The Journal of Physical Chemistry B 119 (17) (20155386-5391
 
Mechanism of Stabilization of Helix Secondary Structure by Constrained Cα-Tetrasubstituted α-Amino Acids
Maffucci, Irene; Pellegrino, Sara; Clayden, Jonathan; Contini, Alessandro
The Journal of Physical Chemistry B 119 (4) (20151350-1361
 
Molecular dynamics study of the gold/ionic liquids interface
Ferreira, Elisabete SC; Pereira, Carlos M; Cordeiro, M Natália DS; dos Santos, Daniel JVA
The Journal of Physical Chemistry B 119 (30) (20159883-9892
 
ヒト Mincle はコレステロール結晶に結合し自然免疫応答を引き起こす
清武良子
The Journal of biological chemistry 290 (42) (201525322-25332
 
SIRT1 deacetylates RORγt and enhances Th17 cell generation
Lim, Hyung W; Kang, Seung Goo; Ryu, Jae Kyu; Schilling, Birgit; Fei, Mingjian; Lee, Intelly S; Kehasse, Amanuel; Shirakawa, Kotaro; Yokoyama, Masaru; Schnölzer, Martina
The Journal of experimental medicine 212 (5) (2015607-617
 
1 H-Azepine-2-oxo-5-amino-5-carboxylic Acid: A 310 Helix Inducer and an Effective Tool for Functionalized Gold Nanoparticles
Pellegrino, Sara; Bonetti, Andrea; Clerici, Francesca; Contini, Alessandro; Moretto, Alessandro; Soave, Raffaella; Gelmi, Maria Luisa
The Journal of organic chemistry 80 (11) (20155507-5516
 
Cytotoxicity of cardiotonic steroids in sensitive and multidrug-resistant leukemia cells and the link with Na+/K+-ATPase
Zeino, Maen; Brenk, Ruth; Gruber, Lisa; Zehl, Martin; Urban, Ernst; Kopp, Brigitte; Efferth, Thomas
The Journal of steroid biochemistry and molecular biology 150 (201597-111
 
Impact of structural modifications at positions 13, 16 and 17 of 16β-(m-carbamoylbenzyl)-estradiol on 17β-hydroxysteroid dehydrogenase type 1 inhibition and estrogenic activity
Maltais, René; Trottier, Alexandre; Barbeau, Xavier; Lagüe, Patrick; Perreault, Martin; Thériault, Jean-François; Lin, Sheng-Xiang; Poirier, Donald
The Journal of steroid biochemistry and molecular biology (2015)
 
“Self” and “Non-Self” in the Control of Phytoalexin Biosynthesis: Plant Phospholipases A2 with Alkaloid-Specific Molecular Fingerprints
Heinze, Michael; Brandt, Wolfgang; Marillonnet, Sylvestre; Roos, Werner
The Plant Cell 27 (2) (2015448-462
 
Complex interactions among residues within pore region determine the K+ dependence of a KAT1‐type potassium channel AmKAT1
Yang, Guangzhe; Sentenac, Hervé; Véry, Anne‐Aliénor; Su, Yanhua
The Plant Journal 83 (3) (2015401-412
 
Distinctive binding modes and inhibitory mechanisms of two peptidic inhibitors of urokinase-type plasminogen activator with isomeric P1 residues
Jiang, Longguang; Zhao, Baoyu; Xu, Peng; Sørensen, Hans Peter; Jensen, Jan K; Christensen, Anni; Hosseini, Masood; Nielsen, Niels Christian; Jensen, Knud J; Andreasen, Peter A
The international journal of biochemistry & cell biology 62 (201588-92
 
Development of 3D-QSAR model for acetylcholinesterase inhibitors using a combination of fingerprint, molecular docking, and structure-based pharmacophore approaches
Lee, Sehan; Barron, Mace G
Toxicological Sciences (2015kfv160
 
Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models
Esposito, Emilio Xavier; Hopfinger, Anton J; Shao, Chi-Yu; Su, Bo-Han; Chen, Sing-Zuo; Tseng, Yufeng Jane
Toxicology and applied pharmacology 288 (1) (201552-62
 
The brominated flame retardants TBP-AE and TBP-DBPE antagonize the chicken androgen receptor and act as potential endocrine disrupters in chicken LMH cells
Asnake, Solomon; Pradhan, Ajay; Kharlyngdoh, Joubert Banjop; Modig, Carina; Olsson, Per-Erik
Toxicology in Vitro 29 (8) (20151993-2000
 
Beware of docking!
Chen, Yu-Chian
Trends in pharmacological sciences 36 (2) (201578-95
 
Generic GPCR residue numbers–aligning topology maps while minding the gaps
Isberg, Vignir; de Graaf, Chris; Bortolato, Andrea; Cherezov, Vadim; Katritch, Vsevolod; Marshall, Fiona H; Mordalski, Stefan; Pin, Jean-Philippe; Stevens, Raymond C; Vriend, Gerrit
Trends in pharmacological sciences 36 (1) (201522-31
 
Designing cyclopentapeptide inhibitor of neuraminidase H5N1 virus through molecular and pharmacology simulations
Tambunan, Usman Sumo Friend; Parikesit, Arli Aditya; Unadi, Yossy Carolina; Kerami, Djati
Tsinghua Science and Technology 20 (5) (2015431-440
 
Computational Methods for Engineering Protein 3D Nanoobjects
Lara, James; Xu, Xiaojun
Viral Nanotechnology (201575
 
Potential Broad Spectrum Inhibitors of the Coronavirus 3CLpro: A Virtual Screening and Structure-Based Drug Design Study
Berry, Michael; Fielding, Burtram C; Gamieldien, Junaid
Viruses 7 (12) (20156642-6660
 
Modeling of ribonucleic acid–ligand interactions
Stefaniak, Filip; Chudyk, Ewa I; Bodkin, Michael; Dawson, Wayne K; Bujnicki, Janusz M
Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (6) (2015425-439
 
COMPUTER-AIDED DESIGN OF DIPHENYLETHERS AS EFFECTIVE
Alzain, Abdulrahim A; Awad, Talal A; Ali, Mai A
World Journal of Pharmaceutical Research 4 (11) (2015103-105
 
SYNTHESIS OF NOVEL (±)-CIS-EXO-NORBORNANE AMINO ACID CONTAINING CYCLIC HEXAPEPTIDE: ANALOGUE OF DOLASTATIN 16
Guggilapu, Sravanthi Devi
amino acids 16 17
 
The Computation of Cyclic Peptide with Prolin-Prolin Bond as Fusion Inhibitor of DENV Envelope Protein through Molecular Docking and Molecular Dynamics Simulation
Parikesit, Arli Aditya; Nugroho, Andreas S; Hapsari, Amalia; Tambunan, Usman Sumo Friend
arXiv preprint arXiv:1511.01388 (2015)
 
Rational design of viscosity reducing mutants of a monoclonal antibody: Hydrophobic versus electrostatic inter-molecular interactions
Nichols, Pilarin; Li, Li; Kumar, Sandeep; Buck, Patrick M; Singh, Satish K; Goswami, Sumit; Balthazor, Bryan; Conley, Tami R; Sek, David; Allen, Martin J
mAbs 7 (2015212-230 doi
 
3-氨磺酰苯甲酸类 AKR1C3 抑制剂的 3D-QSAR 和分子对接研究
吴建军; 马玉卓; 戴雪娥; 刘鹰翔
化学通报 78 (8) (2015709-709
 
QSAR and In Silico study of Curculigoside A Derivative Isolated from Rhizome of Congkok (Curculigo orchioides) as Anti-cancer Candidate
Tjahjono, Daryono Hadi; Slamet Ibrahim, S
旭硝子財団助成研究成果報告 Reports of research assisted by the Asahi Glass Foundation (20158p
 
植物体系中甲酯酶的底物专一性的理论研究
钱萍; 赵楠; 陈峰; 郭鸿
高等学校化学学报 36 (11) (20152283-2291
 
BINDING MODE STUDY OF CELLOPENTAOSE IN β-GLUCOSIDASE B VIA DOCKING SIMULATION
KHAIRUDIN, NB AHMAD; MAZLAN, NSF
 
Identification of novel androgen receptor inhibitors for the treatment of castration resistant prostate cancer
Munuganti, Ravi Shashi Nayana
PhD Thesis, University of British Columbia (2015)
 
Comparative binding mode of organophosphates, pyrethroids against modelled structures of acetylcholinesterase and alpha amylase in Blattella germanica
Damayanthi Devi, I
 (2015)
 
Application of computer-based methods to guide the development of novel sirtuin inhibitors:[kumulative Dissertation]
Karaman, Berin
PhD Thesis, Halle (Saale), Universitäts-und Landesbibliothek Sachsen-Anhalt, Diss., 2015 (2015)
 
Methods of targeted drug development
Errico, Joseph P; Mugrage, Benjamin; Turchi, Ignatius; Sills, Matthew; Ong, Jane; Allocco, John; Wines, Pam
from Google Patents (2015)
 
Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK)
Shapiro, Paul S; MacKerell, Alexander D; Fletcher, Steven
from Google Patents (2015)
 
QSAR Modeling for the Predictions of Androgen Receptor Pathway Activity
Zang, Q; Kleinstreuer, N; Allen, D; Casey, W; Judson, R
 
QSAR STUDY OF ASIATIC ACID AND ITS DERIVATIVES AS POTENTIAL INDUCIBLE NITRIC OXIDE SYNTHASE (iNOS) INHIBITORS
MUSFIROH, IDA; RIZKY, WSRI; WINASIHc, AHMAD MUHTADI; KARTASASMITA, RAHMANA E; IBRAHIM, SLAMET
 
Effect of χN and underlayer composition on self-assembly of thin films of block copolymers with energy asymmetric block
Lawson, Richard A; Peters, Andrew J; Nation, Benjamin D; Ludovice, Peter J; Henderson, Clifford L
SPIE Advanced Lithography International Society for Optics and Photonics (201594231L-94231L-18
 
Clomipramine, Diclofenac and the Risk of Abnormal Bleeding
Issa, Yousry M; Sherif, Omaima E; Dena, Ahmed S Abo; Elfeky, Shaimaa A
 
EFFECT OF ANTIBIOTICS ON MODELLED NOVEL OUTER MEMBRANE PROTEINS OF EDWARDSIELLA TARDA-A FISH PATHOGEN
Devi, Damayanthi
 (2015)
 
Structural Basis for Tailor-Made Modulation of G Protein Coupled Receptor Functionality
Sasso, Marcel Bermudez
PhD Thesis, Freie Universität Berlin (2015)
 
Part I. The Development of Non-secosteroidal Vitamin D Receptor Modulators Part II. The Development of a Universal GTP-ase Assay
Teske, Kelly Ann
 (2015)
 
Estrogenic compounds, process for their production and pharmaceutical uses thereof
Shadnia, Hooman; Wright, James S; Durst, Tony; Asim, Muhammad; Pratt, Christine
from Google Patents (2015)
 
Discovery of novel androgen receptor inhibitors as prospective therapeutics for advanced prostate cancer
Li, Huifang
PhD Thesis, University of British Columbia (2015)
 
Treatment of Alzheimer's and Cognitive Impairment With Andrographolides
Inestrosa, Nibaldo C; Hancke Orozco, Juan L
from US Patent 20,150,352,075 (2015)
 
Molecular Modeling Methods S1-S2 CCI calculations and results for Compound 17 at two doses
Tosh, Dilip K; Paoletta, Silvia; Chen, Zhoumou; Crane, Steven; Lloyd, John; Gao, Zhan-Guo; Gizewski, Elizabeth T; Auchampach, John A; Salvemini, Daniela
 (2015)
 
Hybrid structure-activity relationship modeling of human cytochrome P450 isoform 2C9 inhibition
Pinolini, Daniel C
PhD Thesis, Rutgers University-Camden Graduate School (2015)
 
Reactions of hydrazines with bielectrophiles: synthesis of fluorinated and non fluorinated pyrazoles and their biological evaluation
Bansal, Anshul
 (2015)
 
Rational design, characterization and in vivo studies of antibody mimics against HER2
Su, Dan
PhD Thesis, UNIVERSITY OF THE PACIFIC (2015)
 
Rare genetic variants associated with early onset CVD
Maiwald, Stephanie
In Rare genetic variants associated with early onset CVD; (2015)
 
Structure-Based Analysis of Bacilli and Plasmid Dihydrofolate Reductase Evolution
Alotaibi, Mona M
 (2015)
 
Computational Investigations on Enzymatic Catalysis and Inhibition
Simard, Daniel James
 (2015)
 
The Design and Synthesis of Neuroprotectants Based on an Endogenous Platform
Purcell, Mary Irene
PhD Thesis (2015)
 
Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set
Le, Thi Thu Huong
 (2015)
 
Modified compstatin with peptide backbone and c-terminal modifications
Lambris, John D; Qu, Hongchang
from Google Patents (2015)
 
Development and application of web-based open source drug discovery platforms
Pevzner, Yuri
 (2015)
 
Identification of Novel Drug Targets and Lead Compounds for Advanced Prostate Cancer through Genomic and Cheminformatic Analyses
Hsing, Micheal
DTIC Document (2015)
 
B7-H5, a costimulatory polypeptide
Chen, Lieping
from Google Patents (2015)
 
The use of ligand field molecular mechanics and related tools in the design of novel spin crossover complexes
Houghton, Benjamin J
PhD Thesis, University of Warwick (2015)
 
Processing of complex N-glycans in IgG Fc-region is affected by core fucosylation
Castilho, Alexandra; Gruber, Clemens; Thader, Andreas; Oostenbrink, Chris; Pechlaner, Maria; Steinkellner, Herta; Altmann, Friedrich
MAbs 7 Taylor & Francis (2015863-870
 
Cancer and Artemisinin Research Literatures
Hongbao, Ma; Ma, Margaret; Yan, Yang
 
The C3-OH of Amphotericin B Plays an Important Role in Ion Conductance
Part, A; Part, B
 
Design of iron (ii) spin-crossover compounds using de novo artificial evolution with fitness-function based on DommiMOE's implementation of LFMM
Nedrelid, Kjell
 (2015)
 
COMPOSITIONS AND METHODS FOR TREATING PATHOLOGICAL CALCIFICATION AND OSSIFICATION
Braddock, Demetrios; Albright, Ronald
from US Patent 20,150,359,858 (2015)
 
Elaboración de un modelo 3D del receptor Humano de NK1 a partir del receptor delta Opiode
Vílchez Cruz, Ángela
 (2015)
 
Drug-like properties of potential anti-cancer compounds from Cameroonian flora: A virtual studies
Akachukwu, Ibezim; Kelechi, Onyia; Fidele, Ntie-Kang; Justina, Nwodo Ngozi
 (2015)
 
Synthesis of Spin-Labeled Thielocin B1 and Observation of Paramagnetic Relaxation Enhancement Effects
Ohsawa, Kosuke
Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer Springer (201563-87
 
The In Vivo Effect of Osmolytes on Folate Metabolism
Berhane, Timkhite-Kulu
 (2015)
 
Modified compstatin with peptide backbone and C-terminal modifications
Lambris, John D; Qu, Hongchang
from Google Patents (2015)
 
THERMOSTABILIZATION OF PANOMYCOCIN, A NOVEL EXO-BETA-1, 3-GLUCANASE ISOLATED FROM PICHIA ANOMALA NCYC 434, BY USING EXCIPIENTS AND COMPUTATIONAL METHODS
MUHAMMED, MUHAMMED TILAHUN
PhD Thesis, MIDDLE EAST TECHNICAL UNIVERSITY (2015)
 
Development of a New Class of Drugs to Inhibit All Forms of Androgen Receptor in Castration-Resistant Prostate Cancers
Rennie, Paul; Dehm, Scott; Gewirth, Daniel
DTIC Document (2015)
 
Emprego de ferramentas de quimioinformática no estudo do perfil metabólico de plantas e na desreplicação de matrizes vegetais
Oliveira, Tiago Branquinho
PhD Thesis, Universidade de São Paulo
 
Specific Ligand-Residue Interactions that Lead to Liver X Receptor Isoform Selectivity
Hardin, Kathryn M; Davis, Susannah L; Riley, Kevin E; Sridhar, Jayalakshmi
 
Assessing the performance of machine learning methods in high-throughput screening
Mballo, Chérif; Makarenkov, Vladimir
 
Anti-kir antibodies for the treatment of inflammatory and autoimmune disorders
Romagne, Francois; Andre, Pascale
from Google Patents (2015)
 
Defining and mining a joint pharmacophoric space through geometric features
Singh, Ambuj K; Ranu, Sayan
from Google Patents (2015)
 
Gut barrier dysfunction treatment and prevention
Mani, Sridhar; Mukherjee, Subhajit
from Google Patents (2015)
 
Cytochrome P450 Inhibitor Classification with Statistical Learning
Siegle, Daniel
PhD Thesis, NORTH CAROLINA CENTRAL UNIVERSITY (2015)
 
Characterization of the Protein Lysine Methyltransferase SMYD2
Lanouette, Sylvain
PhD Thesis, Université d'Ottawa/University of Ottawa (2015)
 
Ocular and systemic pharmacokinetic models for drug discovery and development
del Amo Páez, Eva María
 (2015)
 
Spi-1• C/EBPβ Inhibitor Discovery
Rutter, Nathan W; Cribas, Emily; Esposito, Emilio X; Auron, Philip E; Madura, Jeffry D
 
Overcoming drug resistance in BRaf mutated melanoma cells
Samadani, Ramin
 (2015)
 
Interaction of Ketoconazole with Bovine Serum Albumin: Electrochemical, Spectroscopic and Molecular Modeling Studies
Gowda, Babu; Mallappa, M; Gowda, Jayant I; Rengasamy, Raghavendran
 (2015)
 
Insights into the Development of Chemotherapeutics Targeting PFKFB Enzymes
Crochet, Robert Blake
PhD Thesis, Faculty of the Louisiana State University and Agricultural and Mechanical College in partial fulfillment of the requirements for the degree of Doctor of Philosophy in The Department of Biological Sciences by Robert Blake Crochet BS, Louisiana State University (2015)
 
Computational Investigation into Catalytic Mechanisms of Disease-Causing Enzymes and Biocatalysts
MacDonald, Corey
PhD Thesis (2015)
 
3-PHENYLQUINOXALIN-2 (1H)-ONE DERIVATIVES AS POTENTIAL ANTIMICROBIAL AGENTS: DESIGN, SYNTHESIS, AND DOCKING STUDIES
Ahmed, Hany Emary Ali; Omar, Abdelsattar M; Ihmaid, Saleh
 
Incorporating Hotspot Mapping and Allostery in Structure Based Drug Design
Ghanakota, Phani
PhD Thesis, University of Michigan (2015)
 
COMPUTATIONAL MODELING OF RNA-SMALL MOLECULE AND RNA-PROTEIN INTERACTIONS
Chen, Lu
 (2015)
 
Understanding Therapeutic Monoclonal Antibody Aggregation Mechanisms through Biophysical, Biochemical and Biological Characterization of Two Types of Immunoglobulin G Dimers
Woods, Christopher E
PhD Thesis, University of Kansas (2015)
 
Protein Modeling and Docking of Curcurin Against Neuraminidase, Hemagglutinin Proteins of Pandemic Influenza H1N1/2009
Chavan, Rahul; Samant, Lalit; Bapat, Sanket; Chowdhary, Abhay
 
Development of a New Class of Drugs to Inhibit All Forms of Androgen Receptor in Castration Resistant Prostate Cancers
Gewirth, Dan; Dehm, Scott; Rennie, Paul
DTIC Document (2015)
 
Humanized anti-CXCR5 antibodies, derivatives thereof and their use
Lee, Renata; Mikol, Vincent; Allen, Elizabeth; Ruetsch, Norman; Cameron, Beatrice; Oligino, Thomas; Baurin, Nicholas
from Google Patents (2015)
 
Pea protein peptides with anti helicobacter pylori activity
Georgi, Gilda Elise; Euler, Marco; Mank, Marko; Hensel, Andreas; Niehues, Michael; Klapperich, Monika; Stahl, Bernd
from Google Patents (2015)
 
The Characterization of the Novel Chloroquine Derivative VR23 for its Anticancer Properties
Pundir, Sheetal
PhD Thesis, Université d'Ottawa/University of Ottawa (2015)
 
Studying of transition metal complexes containing oxalate ion with antibacterial activity
Mahmood, Atheer A; Abdulqader, Abdulqader M; Mahmood, Saffa A Raheem; Jafaar, Mohammed Mosa; Mahmood, Anaam
 
MoFvAb: Modeling the Fv region of antibodies
Bujotzek, Alexander; Fuchs, Angelika; Qu, Changtao; Benz, Jörg; Klostermann, Stefan; Antes, Iris; Georges, Guy
mAbs 7 Taylor & Francis (2015838-852
 
Identification and Ligand-based Virtual screening of 1, 4-Dihydropyridine Analogues as Novel Calcium Channel Blockers
Singh, Santosh Kumar; Naik, Pradeep Kumar; Vishwakarma, Naveen Kumar; Dixit, Vineeta; Tiwari, AK; Shukla, Dhananjay
 
Surface fitting of the results of molecular docking and the biological activity of delta opioid selective enkephalin analogues
Sapundzhi, Fatima; Dzimbova, Tatyana; Pencheva, Nevena; Milanov, Peter
 
Total Synthesis of Thielocin B1 and NMR Chemical Shift Perturbation Experiments with PAC3 Homodimer
Ohsawa, Kosuke
Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer Springer (201525-62
 
Lpa2 receptor-specific benzoic acid derivatives
Patil, Renukadevi; Fells, James; Miller, Duane D; Tigyi, Gabor
from Google Patents (2015)
 
Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer
Ohsawa, Kosuke
In Total Synthesis of Thielocin B1 as a Protein-Protein Interaction Inhibitor of PAC3 Homodimer; Springer (2015)
 
Molecular mechanisms of shikonin and its derivatives in cancer therapy
Zhao, Qiaoli
PhD Thesis, Mainz, Univ., Diss., 2015 (2015)
 
A chemical and computational approach to comprehensive glycation characterization on antibodies
Saleem, Ramsey A; Affholter, Brittany R; Deng, Sihong; Campbell, Phil C; Matthies, Kelli; Eakin, Catherine M; Wallace, Alison
mAbs 7 Taylor & Francis (20151-13
 
Best Practices in Developability Assessments of Therapeutic Protein Candidates in the Biopharmaceutical Industry
Angell, Nicolas; Ketchem, Randal R; Daris, Kristine; O’Neill, Jason W; Gunasekaran, Kannan
Developability of Biotherapeutics: Computational Approaches (2015175-194
 
Phosphorylation, Signaling, and Cancer: Targets and Targeting
Pierobon, Mariaelena; Ruzzene, Maria
 
Pharmacophore-Based Virtual Screening and Result Analysis of Histone Methyltransferase SMYD3 Inhibitors
Liu, Shaodan; Sun, Ziyue; Zhong, Yonghui; Cui, Qingxin; Luo, Xuegang; Dai, Yujie
Advances in Applied Biotechnology Springer (2015399-405
 
A method for automated de novo design of functional transition-metal compounds
Foscato, Marco
 (2015)
 
Anti-ceacam5 antibodies and uses thereof
Berne, Pierre-Francois; Blanche, Francis; Bouchard, Hervé; Cameron, Béatrice; Dabdoubi, Tarik; Decary, Stéphanie; Ferrari, Paul; Alexey, RAK
from Google Patents (2015)
 
DO DRUGS ACCESS THE P-GLYCOPROTEIN DRUG-BINDING POCKET THROUGH GATES?
Ferreiraa, Ricardo J; Ferreiraa, Maria-José U; dos Santosb, Daniel JVA
 
Mesoscale simulation of block copolymer phase separation and directed self-assembly processes: Applications for semiconductor manufacturing
Peters, Andrew J
 (2015)
 
Content levels, in vitro dissolution and predicted bioavailability of flavonoids from Sutherlandia frutescens leaf powder and aqueous extracts
Mbamalu, Oluchi Nneka
 (2015)
 
Exploiting the potential of aryl acetamide derived Zn (II) complexes in medicinal chemistry: synthesis, structural analysis, assessment of biological profile and molecular docking studies1
Shahid, Khadija; Simpsonf, Jim; Iqbal, Jamshed
 (2015)
 
Compounds and methods for treating hiv
Ghosh, Arun K; Chapsal, Bruno D; Mitsuya, Hiroaki; Martyr, Cuthbert D
from Google Patents (2015)
 
Studies on development of the sensitive HTLV-I protease inhibition assay and synthesis of the novel protease inhibitors
Kumada, Henri-Obadja
 
Effects of common pesticides on prostaglandin D2 (PGD2) inhibition in SC5 mouse sertoli cells, evidence of binding at the cox-2 active site, and implications for endocrine disruption
Kugathas, Subramaniam; Audouze, Karine; Ermler, Sibylle; Orton, Frances; Rosivatz, Erika; Scholze, Martin; Kortenkamp, Andreas
 (2015)
 
Study on the Mode of Action of Antitumor Macrolide Aplyronine A
平山裕一郎
 
In Silico Strategies to Modulate DNA Damage Response
Knorr, Sabine
 (2015)
 
Theoretical Calculation of Antigen-Antibody Interactions for the Development of Antibody Based Filters
Khan, Mohidus Samad; Whitehead, Michael A; van de Ven, Theo GM
 
Identification of Novel Compounds with Anti-Mycobacterial Activity Using in Silico Screening and Pharmacophore Modeling Targeting Mycobacterium Thymidine Monophosphate Kinase
青木俊介; 小関祐司
 (2015)