MOE Citations

2017 to Date

in silico Study of Furocoumarins from Caryopteris odorata: Moderate Inhibitors of Butyryl Cholinesterase and Lipoxygenase
Abbasi, Muhammad Athar; Hussain, Ghulam; Aziz, Ur-Rehman; Siddiqui, Sabahat Zahra; Ahmad, Viqar Uddin
Asian Journal of Chemistry 29 (2017758-762
In silico prediction of toxicity of phenols to Tetrahymena pyriformis by using genetic algorithm and decision tree-based modeling approach
Abbasitabar, Fatemeh; Zare-Shahabadi, Vahid
Chemosphere 172 (2017249-259 doi
Benzodioxole–Pyrazole Hybrids as Anti-Inflammatory and Analgesic Agents with COX-1,2/5-LOX Inhibition and Antioxidant Potential
Abd El Razik, Heba A.; Badr, Mona H.; Atta, Attia H.; Mouneir, Samar M.; Abu-Serie, Marwa M.
Archiv der Pharmazie (20171700026-n/a doi
Synthesis, Molecular Docking, Anticancer Activity of some New Heterocyclic Compounds Containing the Pyrazolyl Moiety
Abd Elal, S.N.; Al-Dossary, A.O.
European Journal of Pharmaceutical and Medical Research 4 (2017685-698
New 1,3,4-Oxadiazole/Oxime hybrids: Design, Synthesis, anti-inflammatory, COX inhibitory activities and Ulcerogenic liability
Abd-Ellah, Heba S.; Abdel-Aziz, Mohamed; Shoman, Mai E.; Beshr, Eman A. M.; Kaoud, TamerS; Ahmed, Al-Shaimaa F. F.
Bioorganic Chemistry (2017doi
Inhibition of Urease Enzyme Production and some Other Virulence Factors Expression in Proteus mirabilis by N-Acetyl Cysteine and Dipropyl Disulphide
Abdel-Baky, Rehab Mahmoud; Ali, Mohamed Abdullah; Abuo-Rahma, Gamal El-Din Ali A.; AbdelAziz, Neveen
 (20171-15 doi
DNA interaction, antimicrobial, anticancer activities and molecular docking study of some new VO(II), Cr(III), Mn(II) and Ni(II) mononuclear chelates encompassing quaridentate imine ligand
Abdel-Rahman, Laila H.; Abu-Dief, Ahmed M.; Aboelez, Moustafa O.; Hassan Abdel-Mawgoud, Azza A.
Journal of Photochemistry and Photobiology B: Biology (2017doi
Design and Nonlinear Optical Properties (NLO) using DFT Approach of New Cr (III), VO(II), and Ni(II) Chelates Incorporating Tri-dentate Imine Ligand for DNA Interaction, Antimicrobial, Anticancer Activities and Molecular Docking Studies
Abdel-Rahman, Laila H.; Abu-Dief, Ahmed M.; Moustafa, H.; Hassan Abdel-Mawgoud, Azza A.
Arabian Journal of Chemistry (2017doi
Synthesis and biological evaluations of new nitric oxide -anti-inflammatory drug hybrids
Abdelall, Eman K. A.; Abdelhamid, Abdou O.
Bioorganic & Medicinal Chemistry Letters (2017doi
Design, synthesis and biological evaluation of some novel benzothiazole/ benzoxazole and/ or benzimidazole derivatives incorporating a pyrazole scaffold as antiproliferative agents
Abdelgawad, Mohamed A.; Bakr, Rania B.; Omar, Hany A.
Bioorganic Chemistry (2017doi
Pyrazole-hydrazone derivatives as anti-inflammatory agents: Design, synthesis, biological evaluation, COX-1,2/5-LOX inhibition and docking study
Abdelgawad, Mohamed A.; Labib, Madlen B.; Abdel-Latif, Mahmoud
Bioorganic Chemistry 74 (2017212-220 doi
Synthesis and Biophysical Insights into the Binding of a Potent Anti-Proliferative Non-symmetric Bis-isatin Derivative with Bovine Serum Albumin: Spectroscopic and Molecular Docking Approaches
Abdelhameed, S. Ali; Bakheit, H. Ahmed; Mohamed, S. Mostafa; Eldehna, M. Wagdy; Abdel-Aziz, A. Hatem; Attia, I. Mohamed
Applied Sciences 7 (6) (2017doi
Design, synthesis and biological evaluation of new 4-(4-substituted-anilino)quinoline derivatives as anticancer agents
Abdellatif, Khaled R. A.; Abdelall, Eman K. A.; Abdelgawad, Mohamed A.; Amin, Dina M. E.; Omar, Hany A.
Medicinal Chemistry Research (20171-11 doi
Design, Synthesis and biological evaluation of some novel indole
Abdellatif, Khaled R.A.; Elsaady, Mohammed T.; Amin, Noha H.; Hefny, Ahmed A.
Journal of Applied Pharmaceutical Science 7 (201769-77 doi
Design, synthesis and biological evaluation of novel coumarin-based benzamides as potent histone deacetylase inhibitors and anticancer agents
Abdizadeh, Tooba; Kalani, Mohammad Reza; Abnous, Khalil; Tayarani-Najaran, Zahra; Khashyarmanesh, Bibi Zahra; Abdizadeh, Rahman; Ghodsi, Razieh; Hadizadeh, Farzin
European Journal of Medicinal Chemistry 132 (201742-62 doi
Computer Aided Drug Design for Multi-Target Drug Design: SAR /QSAR, Molecular Docking and Pharmacophore Methods
Abdolmaleki, Azizeh; B. Ghasemi, Jahan; Ghasemi, Fatemeh
Current Drug Targets 18 (5) (2017556-575
Design, synthesis, molecular docking and cytotoxic evaluation of novel 2-furybenzimidazoles as VEGFR-2 inhibitors
Abdullaziz, Mona A.; Abdel-Mohsen, Heba T.; El Kerdawy, Ahmed M.; Ragab, Fatma A. F.; Ali, Mamdouh M.; Abu-bakr, Sherifa M.; Girgis, Adel S.; El Diwani, Hoda I.
European Journal of Medicinal Chemistry (2017doi
Synthesis, Characterization and Biological Evaluation of Novel Chalcone Sulphonamide Hybrids as Potent Intestinal Alkaline Phosphatase Inhibitors
Abida Ejaz, Syeda; Saeed, Aamer; Nasir Siddique, Muhammad; un Nisa, Zaib; Khan, Samiullah; Lecka, Joanna; Sévigny, Jean; Iqbal, Jamshed
Bioorganic Chemistry (2017doi
"In vitro" evaluation of dihydropyridine-3-carbonitriles as potential cytotoxic agents through PIM-1 protein kinase inhibition
Abnous, Khalil; Manavi, Hesam; Mehri, Soghra; Alibolandi, Mona; Kamali, Hossein; Ghandadi, Morteza; Hadizadeh, Farzin
Research in Pharmaceutical Sciences 12 (3) (2017196-203 doi
The Roles of the Active Site Zn(II) and Residues in Substrate Discrimination by Threonyl-tRNA Synthetase: An MD and QM/MM Investigation
Aboelnga, Mohamed M.; Gauld, James Wilson
The Journal of Physical Chemistry B (2017doi
The Enzymatic Post-Transfer Editing Mechanism of E. coli Threonyl-tRNA Synthetase (ThrRS): An MD and QM/MM Investigation
Aboelnga, Mohamed M.; Hayward, John J.; Gauld, James W.
ACS Catalysis (2017doi
A Water-Mediated and Substrate-Assisted Aminoacylation Mechanism in The Discriminating Aminoacyl-tRNA Synthetase GlnRS and Non-Discriminating GluRS
Aboelnga, Mohamed M.; Hayward, John James; Gauld, James W.
Phys Chem Chem Phys (2017doi
Molecular Docking and Pharmacophore Modeling Studies of Fluorinated Benzamides as Potential CETP Inhibitors
Abu Khalaf, Reema; Al-Rawashdeh, Sarah; Sabbah, Dima; Abu Sheikha, Ghassan
Medicinal Chemistry 13 (3) (2017239-253
Afifi, Tarek H.; Okasha, Rawda M.; Ahmed, Hany E.A.; Ilaš, Janez; Saleh, Tarek; Abd-El-Aziz, Alaa S.
EXCLI Journal 16 (2017868-902 doi
Isolation, crystal structure determination and cholinesterase inhibitory potential of isotalatizidine hydrate from Delphinium denudatum
Ahmad, Hanif; Ahmad, Shujaat; Khan, Ezzat; Shahzad, Adnan; Ali, Mumtaz; Tahir, Muhammad Nawaz; Shaheen, Farzana; Ahmad, Manzoor
Pharmaceutical Biology 55 (1) (2017680-686 doi
Antioxidant and anticholinesterase potential of diterpenoid alkaloids from Aconitum heterophyllum
Ahmad, Hanif; Ahmad, Shujaat; Shah, Syed Adnan Ali; latif, Abdul; Ali, Mumtaz; Khan, Farman Ali; Tahir, Muhammad Nawaz; Shaheen, Farzana; Wadood, Abdul; Ahmad, Manzoor
Bioorganic & Medicinal Chemistry (2017doi
Design & Synthesis of a Novel Oxazolone & Imidazolone
Ismail, Ahmed Ismail Ali
 PhD Thesis, Cairo University (2017)
Medicinal plant phytochemicals and their inhibitory activities against pancreatic lipase: molecular docking combined with molecular dynamics simulation approach
Ahmed, Bilal; Ali Ashfaq, Usman; Usman Mirza, Muhammad
Natural Product Research (20171-7 doi
Ahmed, Farheen (Stevenage, GB), Bartholomew, Michelle Anne (Stevenage, GB), Chung, Chun-wa (Stevenage, GB), Della Cristina, Pietro (Stevenage, GB), Dimech, Caroline J. (Stevenage, GB), Morley, Peter Joseph (Stevenage, GB), Shah, Rachana Shailesh (Stevenage, GB)
1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction
Ahmed, Saleh; Ayscough, Andrew; Barker, Greg R.; Canning, Hannah E.; Davenport, Richard; Downham, Robert; Harrison, David; Jenkins, Kerry; Kinsella, Natasha; Livermore, David G.; Wright, Susanne; Ivetac, Anthony David; Skene, Robert; Wilkens, Steven J.; Webster, Natalie A.; Hendrick, Alan G.
Journal of Medicinal Chemistry (2017doi
Synthesis, anti-lung cancer activity and molecular docking study of 3-methylene-2-oxoindoline-5-carboxamide derivatives
Ai, Juntao; Lv, Meng; Li, Xiaohui; Chen, Zhuo; Hu, Gaoyun; Li, Qianbin
Medicinal Chemistry Research (2017doi
Structure-activity relationship (SAR) study and design strategies of nitrogen-containing heterocyclic moieties for their anticancer activities
Akhtar, Jawaid; Khan, Ahsan Ahmed; Ali, Zulphikar; Haider, Rafi; Shahar Yar, M.
European Journal of Medicinal Chemistry 125 (2017143-189 doi
The function of a novel anti-CD19 chimeric antigen receptor with human variable regions is affected by choice of hinge and transmembrane domains
Alabanza, Leah; Pegues, Melissa; Geldres, Claudia; Shi, Victoria; Wiltzius, Jed J. W.; Sievers, Stuart A.; Yang, Shicheng; Kochenderfer, James N.
Molecular Therapy (2017doi
A High Temperature Kinetic Study for the Thermal Unimolecular Decomposition of Diethyl Carbonate
AlAbbad, Mohammad; Raj Giri, Binod; Szőri, Milan; Viskolcz, Béla; Farooq, Aamir
Chemical Physics Letters (2017doi
Exploring the interaction forces involved in the binding of the multiple myeloma drug lenalidomide to bovine serum albumin
Alanazi, Amer M.; Abdelhameed, Ali S.; Bakheit, Ahmed H.; Darwish, Ibrahim A.
Journal of Molecular Liquids 238 (20173-10 doi
A Homozygous Potentially Pathogenic Variant in the PAXBP1 Gene in a Large Family with Global Developmental Delay and Myopathic Hypotonia
Alharby, Essa; Albalawi, Alia M.; Nasir, Abdul; Alhijji, Sabri A.; Mahmood, Amer; Ramzan, Khushnooda; Abdusamad, Firoz; Aljohani, Abdulkarim; Abdelsalam, Osama; Eldardear, Amr; Basit, Sulman
Clinical Genetics (2017n/a-n/a doi
Synthesis, Characterization and In-Silico ADMET Screening of Mono- and Dicarbmethoxylated
Ali, Akbar; El Badawy, Mohamed; Shah, Raza; Rehman, Wajid; El kilany, Yeldez; El Ashry, El Sayed H; Tahir, Nawaz
Der Chemica Sinica 8 (4) (2017446-460
Hydrazinyl arylthiazole based pyridine scaffolds: Synthesis, structural characterization, in vitro α-glucosidase inhibitory activity, and in silico studies
Ali, Farman; Khan, Khalid Mohammed; Salar, Uzma; Taha, Muhammad; Ismail, Nor Hadiani; Wadood, Abdul; Riaz, Muhammad; Perveen, Shahnaz
European Journal of Medicinal Chemistry 138 (2017255-272 doi
Imidazoles as potential anticancer agents
Ali, Imran; Lone, Mohammad Nadeem; Aboul-Enein, Haasan Y.
MedChemComm (2017doi
Customizable de novo design strategies for DOCK: Application to HIVgp41 and other therapeutic targets
Allen, William J.; Fochtman, Brian C.; Balius, Trent E.; Rizzo, Robert C.
Journal of Computational Chemistry (2017doi
An Unusual Dimeric Inhibitor of Acetylcholinesterase: Cooperative Binding of Crystal Violet
Allgardsson, Anders; David Andersson, C.; Akfur, Christine; Worek, Franz; Linusson, Anna; Ekström, Fredrik
Molecules 22 (9) (2017doi
Improved algorithms for symmetry analysis: structure preserving permutations
Alon, Gil; Tuvi-Arad, Inbal
Journal of Mathematical Chemistry (2017doi
Mannich-Benzimidazole Derivatives as Antioxidant and Anticholinesterase Inhibitors: Synthesis, Biological Evaluations, and Molecular Docking Study
Alpan, Ayşe Selcen; Sarıkaya, Görkem; Çoban, Güneş; Parlar, Sülünay; Armagan, Güliz; Alptüzün, Vildan
Archiv der Pharmazie (2017e1600351-n/a doi
Discovery of Benzo[g]quinazolin benzenesulfonamide derivatives as dual EGFR/HER2 inhibitors
Alsaid, Mansour S.; Al-Mishari, Abdullah A.; Soliman, Aiten M.; Ragab, Fatma A.; Ghorab, Mostafa M.
European Journal of Medicinal Chemistry (2017doi
New chalcones bearing isatin scaffold: synthesis, molecular modeling and biological evaluation as anticancer agents
Ammar, Yousry A.; Fayed, Eman A.; Bayoumi, Ashraf H.; Ezz, Rogy R.; Alsaid, Mansour S.; Soliman, Aiten M.; Ghorab, Mostafa M.
Research on Chemical Intermediates (2017doi
Exploration of thioxothiazolidinone–sulfonate conjugates as a new class of aldehyde/aldose reductase inhibitors: A synthetic and computational investigation
Andleeb, Hina; Tehseen, Yildiz; Jabeen, Farrukh; Khan, Imtiaz; Iqbal, Jamshed; Hameed, Shahid
Bioorganic Chemistry (2017doi
Synthesis, antimycobacterial activity and docking study of 2-aroyl-[1]benzopyrano[4,3-c]pyrazol-4(1H)-one derivatives and related hydrazide-hydrazones
Angelova, Violina T.; Valcheva, Violeta; Pencheva, Tania; Voynikov, Yulian; Vassilev, Nikolay; Mihaylova, Rositsa; Momekov, Georgi; Shivachev, Boris
Bioorganic & Medicinal Chemistry Letters (2017doi
In vitro and in silico evaluation of chromene based aroyl hydrazones as anticonvulsant agents
Angelova, Violina T.; Voynikov, Yulian; Andreeva-Gateva, Pavlina; Surcheva, Slavina; Vassilev, Nikolay; Pencheva, Tania; Tchekalarova, Jana
Medicinal Chemistry Research (20171-13 doi
Novel drug targets for Mycobacterium tuberculosis: 2-heterostyrylbenzimidazoles as inhibitors of cell wall protein synthesis
Anguru, Mohana Rao; Taduri, Ashok Kumar; Bhoomireddy, Rama Devi; Jojula, Malathi; Gunda, Shravan Kumar
Chemistry Central Journal 11 (1) (201768 doi
Heat shock protein 90 and serine/threonine kinase B-Raf inhibitors have overlapping chemical space
Anighoro, A.; Pinzi, L.; Marverti, G.; Bajorath, J.; Rastelli, G.
RSC Advances 7 (49) (201731069-31074 doi
Compound Ranking Based on Fuzzy Three-Dimensional Similarity Improves the Performance of Docking into Homology Models of G-Protein-Coupled Receptors
Anighoro, Andrew; Bajorath, Jürgen
ACS Omega 2 (6) (20172583-2592 doi
Compound heterozygous KCNQ1 mutations (A300T/P535T) in a child with sudden unexplained death: Insights into possible molecular mechanisms based on protein modeling
Antúnez-Argüelles, Erika; Rojo-Domínguez, Arturo; Arregui-Mena, Ana Leticia; Jacobo-Albavera, Leonor; Márquez, Manlio Fabio; Iturralde-Torres, Pedro; Villarreal-Molina, María Teresa
Gene 627 (201740-48 doi
Appella, Daniel H. (Rockville, MD, US), Dix, Andrew V. (Eugene, OR, US), Englund, Ethan (Germantown, MD, US), Rosenker, Kara George (Rockville, MD, US)
Structural basis for non-genuine phenolic acceptor substrate specificity of Streptomyces roseochromogenes prenyltransferase CloQ from the ABBA/PT-barrel superfamily
Araya-Cloutier, Carla; Martens, Bianca; Schaftenaar, Gijs; Leipoldt, Franziska; Gruppen, Harry; Vincken, Jean-Paul
PLOS ONE 12 (3) (2017e0174665 doi
A new class of potential antidiabetic acetohydrazides: Synthesis, in vivo antidiabetic activity and molecular docking studies
Arif, Mubeen; Jabeen, Furukh; Saeed, Aamer; Qureshi, Irfan Zia; Mushtaq, Nadia
Bangladesh Journal of Pharmacology; Vol 12, No 3 (2017) (2017)
Integrin Antagonists
Arnaout, Amin M. (Chestnut Hill, MA, US)
Spectroscopic, molecular docking and structural activity studies of (E)-N′-(substituted benzylidene/methylene) isonicotinohydrazide derivatives for DNA binding and their biological screening
Arshad, Nasima; Perveen, Fouzia; Saeed, Aamer; Channar, Pervaiz Ali; Farooqi, Shahid Iqbal; Larik, Fayaz Ali; Ismail, Hammad; Mirza, Bushra
Journal of Molecular Structure 1139 (2017371-380 doi
Synthesis, characterization of amide substituted dexibuprofen derivatives and their spectral, voltammetric and docking investigations for DNA binding interactions
Arshad, Nasima; Zafran, Muhammad; Ashraf, Zaman; Perveen, Fouzia
Journal of Photochemistry and Photobiology B: Biology (2017doi
5-Bromo-2-Aryl benzimidazole Derivatives as Non-Cytotoxic Potential Dual Inhibitors of α-Glucosidase and Urease Enzymes
Arshad, Tanzila; Khan, Khalid Mohammed; Rasool, Najma; Salar, Uzma; Hussain, Shafqat; Asghar, Humna; Ashraf, Mohammed; Wadood, Abdul; Riaz, Muhammad; Perveen, Shahnaz; Taha, Muhammad; Ismail, Nor Hadiani
Bioorganic Chemistry (2017doi
Arsianti, Ade Arsianti; Astuty, Hendri; Fadilah, Fadilah; Bahtiar, Anton; Tanimoto, Hiroki; Kakiuchi, Kiyomi
Asian Journal of Pharmaceutical and Clinical Research 10 (2) (2017330-334 doi
In Silico Study of Gallic Acid Derivatives as Novel Antiviral
Arsianti, Ade; Fadilah; Bahtiar, Anton; Dwira, Surya; Apriyanto, Dadan Ramadhan; Paramita, Rafika Indah
International Journal of ChemTech Research 10 (2017111-117
High-Performance Prediction of Human Estrogen Receptor Agonists Based on Chemical Structures
Asako, Yuki; Uesawa, Yoshihiro
Molecules 22 (4) (2017doi
MD simulation of the Tat/Cyclin T1/CDK9 complex revealing the hidden catalytic cavity within the CDK9 molecule upon Tat binding
Asamitsu, Kaori; Hirokawa, Takatsugu; Okamoto, Takashi
PLOS ONE 12 (2) (2017e0171727 doi
Synthesis, structure, computational and in-silico anticancer studies of N,N-diethyl-N′-palmitoylthiourea
Asegbeloyin, Jonnie Niyi; Oyeka, Ebube Evaristus; Okpareke, Obinna; Ibezim, Akachukwu
Journal of Molecular Structure (2017doi
Novel pyrrolocycloalkylpyrazole analogues as CB1 ligands
Asproni, Battistina; Manca, Ilaria; Pinna, Giansalvo; Cichero, Elena; Fossa, Paola; Murineddu, Gabriele; Lazzari, Paolo; Loriga, Giovanni; Pinna, Gérard A.
Chemical Biology & Drug Design (2017n/a-n/a doi
Nature is the best source of anti-inflammatory drugs: indexing natural products for their anti-inflammatory bioactivity
Aswad, Miran; Rayan, Mahmoud; Abu-Lafi, Saleh; Falah, Mizied; Raiyn, Jamal; Abdallah, Ziyad; Rayan, Anwar
Inflammation Research (2017doi
A Simple Method for the Reliable Prediction of Char Yield of Polymers
Atabaki, Fariborz; Keshavarz, Mohammad Hossein; Noorollahy Bastam, Naser
Zeitschrift für anorganische und allgemeine Chemie (2017n/a-n/a doi
Structural investigation, molecular structure and molecular docking of solifenacin succinate, flavoxate hydrochloride and tolterodine tartrate anti-cholinergic drugs
Attia, Ali K.; Mohamed, Gehad G.; Ahmed, Heba E.
Journal of Thermal Analysis and Calorimetry (2017doi
Identification of Novel Class of Triazolo-Thiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity
Baburajeev, C. P.; Mohan, Chakrabhavi Dhananjaya; Rangappa, Shobith; Mason, Daniel J.; Fuchs, Julian E.; Bender, Andreas; Barash, Uri; Vlodavsky, Israel; Basappa; Rangappa, Kanchugarakoppal S.
BMC Cancer 17 (1) (2017235 doi
Ag-protein plasmonic architectures for surface plasmon-coupled emission enhancements and Fabry-Perot mode-coupled directional fluorescence emission
Badiya, Pradeep Kumar; Patnaik, Sai Gourang; Srinivasan, Venkatesh; Reddy, Narendra; Manohar, Chelli Sai; Vedarajan, Raman; Mastumi, Noriyoshi; Belliraj, Siva Kumar; Ramamurthy, Sai Sathish
Chemical Physics Letters 685 (2017139-145 doi
Phytochemical Analysis of Cinnamomum zeylanicum Bark and
Badrinarayanan, Varalakshmi; Vijaya, Anand; Thirunethiran, Karpagam; Angappan, Shanmugapriya; Sundararaj, Gomathi; Jaganathan, Sugunabai; Vasudevan, Suganya; Sethuraj, Geetha; Sethuraman, Sathianachiyar
Free Radicals and Antioxidants 7 (2017195-199 doi
GalaxyDock BP2 score: a hybrid scoring function for accurate protein–ligand docking
Baek, Minkyung; Shin, Woong-Hee; Chung, Hwan Won; Seok, Chaok
Journal of Computer-Aided Molecular Design (20171-14 doi
Synthesis, in vitro β-glucuronidase inhibitory potential and molecular docking studies of quinolines
Bano, Bilquees; Arshia; Khan, Khalid Mohammed; Kanwal; Fatima, Bibi; Taha, Muhammad; Ismail, Nor Hadiani; Wadood, Abdul; MehreenGhufran; Perveen, Shahnaz
European Journal of Medicinal Chemistry (2017doi
Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities
Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Islam, Mohammad Shahidul; Ghawas, Hussain Mansur; Yousuf, Sammer; Choudhary, M. Iqbal; Wadood, Abdul
Journal of Molecular Structure (2017doi
Synthesis of thiobarbituric acid derivatives: In vitro α-glucosidase inhibition and molecular docking studies
Barakat, Assem; Ali, M.; Mohammed Al-Majid, Abdullah; Yousuf, Sammer; Iqbal Choudhary, M.; Khalil, Ruqaiya; Ul-Haq, Zaheer
Bioorganic Chemistry (2017doi
Machine learning for predicting lifespan-extending chemical compounds
Barardo, Diogo G.; Newby, Danielle; Thornton, Daniel; Ghafourian, Taravat; Pedro de Magalhães, João; Freitas, Alex A.
Aging (2017doi
Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors
Bartuzi, Damian; Kaczor, A. Agnieszka; Targowska-Duda, M. Katarzyna; Matosiuk, Dariusz
Molecules 22 (2) (2017doi
Plant organellar DNA polymerases are replicative and translesion DNA synthesis polymerases
Baruch-Torres, Noe; Brieba, Luis G
Nucleic Acids Research (2017doi
Energy landscape of a GSTP1 polymorph linked with cytological function decay in response to chemical stressors
Basharat, Zarrin; Yasmin, Azra
Gene 609 (201719-27 doi
Rational design and synthesis of novel phenylsulfonyl-benzamides as anti-prostate cancer agents
Bassetto, Marcella; Ferla, Salvatore; Giancotti, Gilda; Pertusati, Fabrizio; Westwell, Andrew D.; Brancale, Andrea; McGuigan, Christopher
MedChemComm (2017doi
Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV
Bassetto, Marcella; Leyssen, Pieter; Neyts, Johan; Yerukhimovich, Mark M.; Frick, David N.; Brancale, Andrea
Bioorganic & Medicinal Chemistry Letters (2017doi
In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase
Bassetto, Marcella; Leyssen, Pieter; Neyts, Johan; Yerukhimovich, Mark M.; Frick, David N.; Courtney-Smith, Matthew; Brancale, Andrea
European Journal of Medicinal Chemistry 125 (20171115-1131
Molecular Modeling and Biological Activities of New Potent Antimicrobial, AntiInflammatory
Bassyouni, Fatma; El Hefnawi, Mahmoud; El Rashed, Ahmed; Rehim, Mohamed Abdel
Drug Designing: Open Access 6 (2017148 doi
Design and synthesis of novel xanthine derivatives as potent and selective A2B adenosine receptor antagonists for the treatment of chronic inflammatory airway diseases
Basu, Sujay; Barawkar, Dinesh A.; Ramdas, Vidya; Patel, Meena; Waman, Yogesh; Panmand, Anil; Kumar, Santosh; Thorat, Sachin; Naykodi, Minakshi; Goswami, Arnab; Reddy, B. Srinivasa; Prasad, Vandna; Chaturvedi, Sandhya; Quraishi, Azfar; Menon, Suraj; Paliwal, Shalini; Kulkarni, Abhay; Karande, Vikas; Ghosh, Indraneel; Mustafa, Syed; De, Siddhartha; Jain, Vaibhav; Banerjee, Ena Ray; Rouduri, Sreekanth R.; Palle, Venkata P.; Chugh, Anita; Mookhtiar, Kasim A.
European Journal of Medicinal Chemistry 134 (2017218-229 doi
Osteoinductive effects of glyceollins on adult mesenchymal stromal/stem cells from adipose tissue and bone marrow
Bateman, Marjorie E.; Strong, Amy L.; Hunter, Ryan S.; Bratton, Melyssa R.; Komati, Rajesh; Sridhar, Jayalakshmi; Riley, Kevin E.; Wang, Guangdi; Hayes, Daniel J.; Boue, Stephen M.; Burow, Matthew E.; Bunnell, Bruce A.
Phytomedicine (2017doi
Structural insights into the Middle East respiratory syndrome coronavirus 4a protein and its dsRNA binding mechanism
Batool, Maria; Shah, Masaud; Patra, Mahesh Chandra; Yesudhas, Dhanusha; Choi, Sangdun
Scientific Reports 7 (201711362 doi
New Coumarin Derivatives as Anti-Breast and Anti-Cervical Cancer Agents Targeting VEGFR-2 and p38α MAPK
Batran, Rasha Z.; Dawood, Dina H.; El-Seginy, Samia A.; Ali, Mamdouh M.; Maher, Timothy J.; Gugnani, Kuljeet S.; Rondon-Ortiz, Alejandro N.
Archiv der Pharmazie (2017doi
Virtual screening applications in short-chain dehydrogenase/reductase research
Beck, Katharina R.; Kaserer, Teresa; Schuster, Daniela; Odermatt, Alex
The Journal of Steroid Biochemistry and Molecular Biology (2017doi
Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations
Beegum, Shargina; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Zitko, Jan; Dolezal, Martin; Van Alsenoy, C.
Journal of Molecular Structure 1131 (20171-15 doi
Synthesis, evaluation and modeling of some triazolothienopyrimidinones as anti-inflammatory and antimicrobial agents
Bekhit, Adnan A; Farghaly; , Ahmed M; Shafik; , Ragab M; Elsemary; , Mona MA; El-Shoukrofy; , Mai S; Bekhit, Alaa El-Din A; Ibrahim, Tamer M
Future Medicinal Chemistry 9 (9) (2017881-897 doi
Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design
Benmansour, Fatiha; Trist, Iuni; Coutard, Bruno; Decroly, Etienne; Querat, Gilles; Brancale, Andrea; Barral, Karine
European Journal of Medicinal Chemistry 125 (2017865-880 doi
Identification and in silico structural analysis of Gallus gallus protein arginine methyltransferase 4 (PRMT4)
Berberich, Hannah; Terwesten, Felix; Rakow, Sinja; Sahu, Peeyush; Bouchard, Caroline; Meixner, Marion; Philipsen, Sjaak; Kolb, Peter; Bauer, Uta-Maria
FEBS Open Bio (2017doi
The Effect of a Novel c.820C>T (Arg274Trp) Mutation in the Mitofusin 2 Gene on Fibroblast Metabolism and Clinical Manifestation in a Patient
Beręsewicz, Małgorzata; Boratyńska-Jasińska, Anna; Charzewski, Łukasz; Kawalec, Maria; Kabzińska, Dagmara; Kochański, Andrzej; Krzyśko, Krystiana A.; Zabłocka, Barbara
PLOS ONE 12 (1) (2017e0169999 doi
Sulfonamido-derivatives of unsubstituted carbazoles as BACE1 inhibitors
Bertini, Simone; Ghilardi, Elisa; Asso, Valentina; Minutolo, Filippo; Rapposelli, Simona; Digiacomo, Maria; Saccomanni, Giuseppe; Salmaso, Veronica; Sturlese, Mattia; Moro, Stefano; Macchia, Marco; Manera, Clementina
Bioorganic & Medicinal Chemistry Letters (2017doi
Evaluation and structure-activity relationship analysis of a new series of 4-imino-5H-pyrazolo[3,4-d]pyrimidin-5-amines as potential antibacterial agents
Beyzaei, Hamid; Aryan, Reza; Moghaddam-Manesh, Mohammadreza; Ghasemi, Behzad; Karimi, Pouya; Delarami, Hojat Samareh; Sanchooli, Mahmood
Journal of Molecular Structure (2017doi
Synthesis, evaluation and quantitative structure–activity relationship (QSAR) analysis of Wogonin derivatives as cytotoxic agents
Bian, Jinlei; Li, Tinghan; Weng, Tianwei; Wang, Jubo; Chen, Yu; Li, Zhiyu
Bioorganic & Medicinal Chemistry Letters (2017doi
Structural insight into the inactivation of Mycobacterium tuberculosis non-classical transpeptidase LdtMt2 by biapenem and tebipenem
Bianchet, Mario A.; Pan, Ying H.; Basta, Leighanne A. Brammer; Saavedra, Harry; Lloyd, Evan P.; Kumar, Pankaj; Mattoo, Rohini; Townsend, Craig A.; Lamichhane, Gyanu
BMC Biochemistry 18 (1) (20178 doi
Global Proteomic Analysis of Advanced Glycation End Products in the Arabidopsis Proteome Provides Evidence for Age-related Glycation Hotspots
Bilova, Tatiana; Paudel, Gagan; Shilyaev, Nikita; Schmidt, Rico; Brauch, Dominic; Tarakhovskaya, Elena; Milrud, Svetlana; Smolikova, Galina; Tissier, Alain; Vogt, Thomas; Sinz, Andrea; Brandt, Wolfgang; Birkemeyer, Claudia; Wessjohann, Ludger A.; Frolov, Andrej
Journal of Biological Chemistry (2017doi
Characterization of Pre-F-GCN4t, a modified human respiratory syncytial virus fusion protein stabilized in a non-cleaved pre-fusion conformation
Blais, Normand; Gagné, Martin; Hamuro, Yoshitomo; Rheault, Patrick; Boyer, Martine; Steff, Ann-Muriel; Baudoux, Guy; Dewar, Vincent; Demers, Josée; Ruelle, Jean-Louis; Martin, Denis
Journal of Virology (2017doi
Privileged substructures to modulate protein-protein interactions
Bosc, Nicolas; Kuenemann, Mélaine A.; Bécot, Jérome; Vavrusa, Marek; Cerdan, Adrien H.; sperandio, olivier
Journal of Chemical Information and Modeling (2017doi
Bott, Richard R. (Burlingame, CA, US), Kaper, Thijs (Half Moon Bay, CA, US), Kelemen, Bradley R. (Menlo Park, CA, US), Goedegebuur, Frits (Vlaardingen, NL), Hommes, Ronaldus Wilhelmus Joannes (Haarlem, NL), Kralj, Slavko (Oestgeest, NL), Kruithof, Paulien (Zoetermeer, NL), Nikolaev, Igor (Noordwijk, NL), Van Der, Kley Wilhelmus Antonious Hendricus (The Hague, NL), Van Lieshout, Johannes Franciscus Thomas (Utrecht, NL), Van Stigt, Thans Sander (Zevenbergen, NL), Vogtentanz, Gudrun (Sunnyvale, CA), Sandgren, Mats (Uppsala, SE)
A Note Study on Antidiabetic Effect of Main Molecules Contained in Clove Using Molecular Modeling Interactions with DPP-4 Enzyme
Bouchentouf, Salim; Ghalem, Said; Missoum, Noureddine; Allali, Hocine; Bouchentouf, Amina Angelika
International Journal of Computational and Theoretical Chemistry 5 (1) (20179-13 doi
Alkaloid profiling, anticholinesterase activity and molecular modeling study of Galanthus elwesii
Bozkurt, B.; Coban, G.; Kaya, G. I.; Onur, M. A.; Unver-Somer, N.
South African Journal of Botany 113 (2017119-127 doi
Therapeutically targeting guanylate cyclase-C: computational modeling of plecanatide, a uroguanylin analog
Brancale, Andrea; Shailubhai, Kunwar; Ferla, Salvatore; Ricci, Antonio; Bassetto, Marcella; Jacob, Gary S.
Pharmacology Research & Perspectives 5 (2) (2017e00295-n/a doi
Structure-Activity Relationship within a new series at σ₁ and σ₂R ligands: identification of a novel σ₂R agonist (BS148) with selective toxicity against metastatic melanoma
Brasili, Livio; Franchini, Silvia; Sorbi, Claudia; Battisti, Umberto M.; Tait, Annalisa; Bancheva, Leda I.; Cichero, Elena; Fossa, Paola; Cilia, Antonio; Prezzavento, Orazio; Ronsisvalle, Simone; Aricò, Giuseppina; Benassi, Luisa; Vaschieri, Cristina; Azzoni, Paola; Magnoni, Cristina
ChemMedChem (2017doi
Biophysical Screening of a Focused Library for the Discovery of CYP121 Inhibitors as Novel Antimycobacterials
Brengel, Christian; Thomann, Andreas; Schifrin, Alexander; Allegretta, Giuseppe; Kamal, Ahmed A. M.; Haupenthal, Joerg; Schnorr, Isabell; Cho, Sang Hyun; Franzblau, Scott Gary; Empting, Martin; Eberhard, Jens; Hartmann, Rolf W.
ChemMedChem (2017doi
IKKγ mimetic peptides block the resistance to apoptosis associated with KSHV infection
Briggs, Louise C; Chan, A W Edith; Davis, Christopher A; Whitelock, Nicholas; Hotiana, Hajira A; Baratchian, Mehdi; Bagnéris, Claire; Selwood, David L; Collins, Mary K; Barrett, Tracey E
Journal of Virology (2017doi
The scaffold protein RACK1 is a target of endocrine disrupting chemicals (EDCs) with important implication in immunity
Buoso, Erica; Galasso, Marilisa; Ronfani, Melania; Papale, Angela; Galbiati, Valentina; Eberini, Ivano; Marinovich, Marina; Racchi, Marco; Corsini, Emanuela
Toxicology and Applied Pharmacology (2017doi
Review of (Q)SAR models for regulatory assessment of nanomaterials risks
Burello, Enrico
NanoImpact (2017doi
An [small alpha]-helical peptidomimetic scaffold for dynamic combinatorial library formation
Busschaert, Nathalie; Thompson, Sam; Hamilton, Andrew D.
Chemical Communications 53 (2) (2017313-316 doi
In silico prediction of ROCK II inhibitors by different classification approaches
Cai, Chuipu; Wu, Qihui; Luo, Yunxia; Ma, Huili; Shen, Jiangang; Zhang, Yongbin; Yang, Lei; Chen, Yunbo; Wen, Zehuai; Wang, Qi
Molecular Diversity (2017doi
Predicting DPP-IV inhibitors with machine learning approaches
Cai, Jie; Li, Chanjuan; Liu, Zhihong; Du, Jiewen; Ye, Jiming; Gu, Qiong; Xu, Jun
Journal of Computer-Aided Molecular Design (20171-10 doi
Structural and pharmacological basis for the induction of mitochondrial biogenesis by formoterol but not clenbuterol
Cameron, Robert B.; Beeson, Craig C.; Schnellmann, Rick G.
Scientific Reports 7 (201710578 doi
Polycyclic phloroglucinols as PTP1B inhibitors from Hypericum longistylum: structures, PTP1B inhibitory activities, and interactions with PTP1B
Cao, Xiangrong; Yang, Xueyuan; Wang, Peixia; Liang, Yue; Liu, Feng; Tuerhong, Muhetaer; Jin, Da-Qing; Xu, Jing; Lee, Dongho; Ohizumi, Yasushi; Guo, Yuanqiang
Bioorganic Chemistry (2017doi
Chembench: A Publicly-Accessible, Integrated Cheminformatics Portal
Capuzzi, Stephen Joseph; Kim, Ian Sang-June; Lam, Wai In; Thornton, Thomas E.; Muratov, Eugene N.; Pozefsky, Diane; Tropsha, Alexander
Journal of Chemical Information and Modeling (2017doi
Chelation Motifs Affecting Metal-dependent Viral Enzymes: N′-acylhydrazone Ligands as Dual Target Inhibitors of HIV-1 Integrase and Reverse Transcriptase Ribonuclease H Domain
Carcelli, Mauro; Rogolino, Dominga; Gatti, Anna; Pala, Nicolino; Corona, Angela; Caredda, Alessia; Tramontano, Enzo; Pannecouque, Christophe; Naesens, Lieve; Esposito, Francesca
Frontiers in Microbiology 8 (2017440
Chelation Motifs Affecting Metal-dependent Viral Enzymes: N′-acylhydrazone Ligands as Dual Target Inhibitors of HIV-1 Integrase and Reverse Transcriptase Ribonuclease H Domain
Carcelli, Mauro; Rogolino, Dominga; Gatti, Anna; Pala, Nicolino; Corona, Angela; Caredda, Alessia; Tramontano, Enzo; Pannecouque, Christophe; Naesens, Lieve; Esposito, Francesca
Frontiers in Microbiology 8 (2017440
Structural evidence of quercetin multi-target bioactivity: A reverse virtual screening strategy
Carvalho, Diego; Paulino, Margot; Polticelli, Fabio; Arredondo, Florencia; Williams, Robert J.; Abin-Carriquiry, Juan A.
European Journal of Pharmaceutical Sciences 106 (2017393-403 doi
New drug candidates for liposomal delivery identified by computer modeling of liposomes' remote loading and leakage
Cern, Ahuva; Marcus, David; Tropsha, Alexander; Barenholz, Yechezkel; Goldblum, Amiram
Journal of Controlled Release (2017doi
A broadly protective therapeutic antibody against influenza B virus with two mechanisms of action
Chai, Ning; Swem, Lee R.; Park, Summer; Nakamura, Gerald; Chiang, Nancy; Estevez, Alberto; Fong, Rina; Kamen, Lynn; Kho, Elviza; Reichelt, Mike; Lin, Zhonghua; Chiu, Henry; Skippington, Elizabeth; Modrusan, Zora; Stinson, Jeremy; Xu, Min; Lupardus, Patrick; Ciferri, Claudio; Tan, Man-Wah
Nature Communications 8 (201714234 doi
Applications of parallel synthetic lead hopping and pharmacophore-based virtual screening in the discovery of efficient glycine receptor potentiators
Chakka, Nagasree; Andrews, Kristin L.; Berry, Loren M.; Bregman, Howard; Gunaydin, Hakan; Huang, Liyue; Guzman-Perez, Angel; Plant, Matthew H.; Simard, Jeffrey R.; Gingras, Jacinthe; DiMauro, Erin F.
European Journal of Medicinal Chemistry (2017doi
Molecular docking, molecular dynamics simulation, biological evaluation and 2D QSAR analysis of flavonoids from Syzygium alternifolium as potent anti-Helicobacter pylori agents
Chandra Babu, Tirumalasetty Muni; Rajesh, Sivarathri Siva; Bhaskar, Baki Vijaya; Devi, Savita; Rammohan, Aluru; Sivaraman, Thirunavakkarasu; Rajendra, Wudayagiri
RSC Advances 7 (30) (201718277-18292 doi
SVMDLF: a novel R based web application for prediction of Dipeptidyl peptidase 4 inhibitors
Chandra, Sharat; Pandey, Jyotsana; Tamrakar, Akhilesh K.; Siddiqi, Mohammad Imran
Chemical Biology & Drug Design (2017n/a-n/a doi
A Sequence in the loop domain of hepatitis C virus E2 protein identified in silico as crucial for the selective binding to human CD81
Chang, Chun-Chun; Hsu, Hao-Jen; Yen, Jui-Hung; Lo, Shih-Yen; Liou, Je-Wen
PLOS ONE 12 (5) (2017e0177383 doi
Synthesis, computational studies and enzyme inhibitory kinetics of substituted methyl[2-(4-dimethylamino-benzylidene)-hydrazono)-4-oxo-thiazolidin-5-ylidene]acetates as mushroom tyrosinase inhibitors
Channar, Pervaiz Ali; Saeed, Aamer; Larik, Fayaz Ali; Rafiq, Muhammad; Ashraf, Zaman; Jabeen, Farukh; Fattah, Tanzeela Abdul
Bioorganic & Medicinal Chemistry (2017doi
The glutathione transferase family of Chlamydomonas reinhardtii: Identification and characterization of novel sigma class-like enzymes
Chatzikonstantinou, Marianna; Vlachakis, Dimitrios; Chronopoulou, Evangelia; Papageorgiou, Louis; Papageorgiou, Anastassios C.; Labrou, Nikolaos E.
Algal Research 24, Part A (2017237-250 doi
MTLD, a Database of Multiple Target Ligands, the Updated Version
Chen, Chao; Wu, Meng; Cen, Shan; Wu, Jianhui; Zhou, Jinming
Molecules 22 (9) (2017doi
Structure/activity Relationship of Thapsigargin Inhibition on the Purified Golgi/secretory Pathway Ca2+/Mn2+ Transport ATPase (SPCA1a)
Chen, Jialin; De Raeymaecker, Joren; Hovgaard, Jannik Brøndsted; Smaardijk, Susanne; Vandecaetsbeek, Ilse; Wuytack, Frank; Møller, Jesper Vuust; Eggermont, Jan; De Maeyer, Marc; Christensen, Søren Brøgger; Vangheluwe, Peter
Journal of Biological Chemistry (2017doi
Reconstruction of 3D structures of MET antibodies from electron microscopy 2D class averages
Chen, Qi; Vieth, Michal; Timm, David E.; Humblet, Christine; Schneidman-Duhovny, Dina; Chemmama, Ilan E.; Sali, Andrej; Zeng, Wei; Lu, Jirong; Liu, Ling
PLOS ONE 12 (4) (2017e0175758 doi
Xanthohumol suppresses Mylip/Idol gene expression and modulates LDLR abundance and activity in HepG2 cells
Chen, Shih-Fen; Chen, Pei-Yi; Hsu, Hao-Jen; Wu, Ming-Jiuan; Yen, Jui-Hung
Journal of Agricultural and Food Chemistry (2017doi
Data Resources for the Computer-Guided Discovery of Bioactive Natural Products
Chen, Ya; de Bruyn Kops, Christina; Kirchmair, Johannes
Journal of Chemical Information and Modeling (2017doi
Deciphering the Mechanisms of the Selective Inhibition for the tandem BD1/BD2 in BET-Bromodomains family
Cheng, Chunyan; Diao, Hongjuan; Zhang, Fan; Wang, Yongheng; Wang, Kai; Wu, Ruibo
Physical Chemistry Chemical Physics (2017doi
Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric Glucokinase Activators
Cheruvallath, Zacharia S.; Gwaltney Ii, Stephen L.; Sabat, Mark; Tang, Mingnam; Wang, Haixia; Jennings, Andy; Hosfield, David; Lee, Bumsup; Wu, Yiqin; Halkowycz, Petro; Grimshaw, Charles E.
Bioorganic & Medicinal Chemistry Letters (2017doi
Structure and function of anhydride-modified forms of human insulin: In silico, in vitro and in vivo studies
Chinisaz, Maryam; Ebrahim-Habibi, Azadeh; Dehpour, Ahmad-Reza; Yaghmaei, Parichehreh; Parivar, Kazem; Moosavi-Movahedi, Ali Akbar
European Journal of Pharmaceutical Sciences 96 (2017342-350 doi
Role of the GM1 ganglioside oligosaccharide portion in the TrkA–dependent neurite sprouting in neuroblastoma cells
Chiricozzi, Elena; Pomè, Diego Yuri; Maggioni, Margherita; Di Biase, Erika; Parravicini, Chiara; Palazzolo, Luca; Loberto, Nicoletta; Eberini, Ivano; Sonnino, Sandro
Journal of Neurochemistry (2017doi
Virtual High-Throughput Screening for Matrix Metalloproteinase Inhibitors
Galea, Charles A.; Choi, Jun Yong; Fuerst, Rita
 (2017259-271 doi
Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery
Christensen, Jonatan Riis; Meng-Lund, Helena; Grohganz, Holger; Poso, Antti; Laitinen, Tuomo; Korhonen, Ossi; Jørgensen, Lene; Pajander, Jari
European Journal of Pharmaceutical Sciences 102 (2017188-195 doi
Inhibition of CRM1-mediated nuclear export of influenza A nucleoprotein and nuclear export protein as a novel target for antiviral drug development
Chutiwitoonchai, Nopporn; Mano, Takafumi; Kakisaka, Michinori; Sato, Hirotaka; Kondoh, Yasumitsu; Osada, Hiroyuki; Kotani, Osamu; Yokoyama, Masaru; Sato, Hironori; Aida, Yoko
Virology 507 (201732-39 doi
A novel complexity-to-diversity strategy for the diversity-oriented synthesis of structurally diverse and complex macrocycles from quinine
Ciardiello, J. J.; Stewart, H. L.; Sore, H. F.; Galloway, W. R. J. D.; Spring, D. R.
Bioorganic & Medicinal Chemistry (2017doi
Benzimidazole-based derivatives as privileged scaffold developed for the treatment of the RSV infection: a computational study exploring the potency and cytotoxicity profiles
Cichero, Elena; Tonelli, Michele; Novelli, Federica; Tasso, Bruno; Delogu, Ilenia; Loddo, Roberta; Bruno, Olga; Fossa, Paola
Journal of Enzyme Inhibition and Medicinal Chemistry 32 (1) (2017375-402 doi
Citrullination/Methylation Crosstalk on Histone H3 Regulates ER-Target Gene Transcription
Clancy, Kathleen W.; Russell, Anna-Maria; Subramanian, Venkataraman; Nguyen, Hannah; Qian, Yuewei; Campbell, Robert M.; Thompson, Paul R.
ACS Chemical Biology (2017doi
Structural Insights into VLR Fine Specificity for Blood Group Carbohydrates
Collins, Bernard C.; Gunn, Robin J.; McKitrick, Tanya R.; Cummings, Richard D.; Cooper, Max D.; Herrin, Brantley R.; Wilson, Ian A.
Structure (2017doi
Combadiere, Christophe (Magny Le Hongre, FR), Sennlaub, Florian (Paris, FR), Auvynet, Constance (Paris, FR), Chemtob, Sylvain (Cote St Luc, CA), Quiniou, Christiane (Montreal, CA)
Small-Molecule Inhibitors of the NusB–NusE Protein–Protein Interaction with Antibiotic Activity
Cossar, Peter J.; Abdel-Hamid, Mohammed K.; Ma, Cong; Sakoff, Jennette A.; Trinh, Trieu N.; Gordon, Christopher P.; Lewis, Peter J.; McCluskey, Adam
ACS Omega 2 (7) (20173839-3857 doi
The Development of CK2 Inhibitors: From Traditional Pharmacology to in Silico Rational Drug Design
Cozza, Giorgio
Pharmaceuticals 10 (1) (2017doi
Glutathione peroxidase 4-catalyzed reduction of lipid hydroperoxides in membranes: The polar head of membrane phospholipids binds the enzyme and addresses the fatty acid hydroperoxide group toward the redox center
Cozza, Giorgio; Rossetto, Monica; Bosello-Travain, Valentina; Maiorino, Matilde; Roveri, Antonella; Toppo, Stefano; Zaccarin, Mattia; Zennaro, Lucio; Ursini, Fulvio
Free Radical Biology and Medicine 112 (20171-11 doi
Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction
Craddock, Travis J. A.; Kurian, Philip; Preto, Jordane; Sahu, Kamlesh; Hameroff, Stuart R.; Klobukowski, Mariusz; Tuszynski, Jack A.
Scientific Reports 7 (20179877 doi
Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors
Cramer, Jonathan; Krimmer, Stefan G.; Heine, Andreas; Klebe, Gerhard
Journal of Medicinal Chemistry (2017doi
Xanthone and Flavone Derivatives as Dual Agents with Acetylcholinesterase Inhibition and Antioxidant Activity as Potential Anti-Alzheimer Agents
Cruz, Ines; Puthongking, Ploenthip; Cravo, Sara; Palmeira, Andreia; Cidade, Honorina; Pinto, Madalena; Sousa, Emilia
Journal of Chemistry 2017 (201716 doi
A First-in-Class Small-Molecule that Acts as a Dual Inhibitor of HDAC and PDE5 and that Rescues Hippocampal Synaptic Impairment in Alzheimer/'s Disease Mice
Cuadrado-Tejedor, Mar; Garcia-Barroso, Carolina; Sanchez-Arias, Juan A.; Rabal, Obdulia; Perez-Gonzalez, Marta; Mederos, Sara; Ugarte, Ana; Franco, Rafael; Segura, Victor; Perea, Gertrudis; Oyarzabal, Julen; Garcia-Osta, Ana
Neuropsychopharmacology 42 (2) (2017524-539 doi
In Silico ADME Techniques Used in Early-Phase Drug Discovery
Bhattachar, Shobha N.; Morrison, John S.; Mudra, Daniel R.; Bender, David M.; Danielson, Matthew L.; Hu, Bingjie; Shen, Jie; Desai, Prashant V.
 (201781-117 doi
A calix[4]arene derivative and its selective interaction with drugs (clofibric acid, diclofenac and aspirin)
Danil de Namor, Angela F.; Al Nuaim, Maan; Villanueva Salas, Jose A.; Bryant, Sophie; Howlin, Brendan
European Journal of Pharmaceutical Sciences (2017doi
Interaction of Approved Drugs with Synaptic Vesicle Protein 2A
Danish, Azeem; Namasivayam, Vigneshwaran; Schiedel, Anke C.; Müller, Christa E.
Archiv der Pharmazie (20171700003-n/a doi
Synthesis, SAR and biological studies of sugar amino acid based almiramide analogues: N-methylation leads the way
Das, Dipendu; Khan, Hina P. A.; Shivahare, Rahul; Gupta, Suman; Sarkar, Jayanta; Siddiqi, Imran; Ampapathi, Ravi Sankar; Chakraborty, Tushar Kanti
Organic & Biomolecular Chemistry (2017doi
Molecular binding of toxic phenothiazinium derivatives, azures to bovine serum albumin: A comparative spectroscopic, calorimetric, and in silico study
Das, Somnath; Islam, Md Maidul; Jana, Gopal Chandra; Patra, Anirudha; Jha, Pradeep K.; Hossain, Maidul
Journal of Molecular Recognition (2017e2609-n/a doi
A comparative analysis of translesion DNA synthesis catalyzed by a high fidelity DNA polymerase
Dasari, Anvesh; Deodhar, Tejal; Berdis, Anthony J.
Journal of Molecular Biology (2017doi
The mechanism of aquaporin inhibition by gold compounds elucidated by biophysical and computational methods
de Almeida, Andreia; Mosca, Andreia; Wragg, Darren; Wenzel, Margot; Kavanagh, Paul; Barone, Giampaolo; Leoni, Stefano; Soveral, Graca; Casini, Angela
Chemical Communications (2017doi
Complexes between methyltestosterone and β-cyclodextrin for application in aquaculture production
de Carvalho, Lucas Bragança; Burusco, Kepa Koldo; Jaime, Carlos; Venâncio, Tiago; de Carvalho, Aline Ferreira Souza; Murgas, Luis David Solis; de Matos Alves Pinto, Luciana
Carbohydrate Polymers (2017doi
Covalent inhibitors design and discovery
De Cesco, Stephane; Kurian, Jerry; Dufresne, Caroline; Mittermaier, Anthony; Moitessier, Nicolas
European Journal of Medicinal Chemistry (2017doi
De Sauvage, Frederic J. (South San Francisco, CA, US), Yauch, Robert L. (South San Francisco, CA, US), Dijkgraaf, Gerrit J. P. (South San Francisco, CA, US), Sharpe, Hayley (South San Francisco, CA, US)
Synthesis and molecular docking against dihydrofolate reductase of novel pyridin-N-ethyl-N-methylbenzenesulfonamides as efficient anticancer and antimicrobial agents
Debbabi, Khaled F.; Bashandy, Mahmoud S.; Al-Harbi, Sami A.; Aljuhani, Enas H.; Al-Saidi, Hamed M.
Journal of Molecular Structure 1131 (2017124-135 doi
N-hydroxy substituted 2-aryl acetamide analogues: a novel class of HIV-1 integrase inhibitors
Debnath, Utsab; Kumar, Prachi; Agarwal, Aakanksha; Kesharwani, Ajay; Gupta, Satish K.; Katti, Seturam B.
Chemical Biology & Drug Design (2017n/a-n/a doi
Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insights from Supervised Molecular Dynamics Simulations
Deganutti, Giuseppe; Welihinda, Ajith; Moro, Stefano
ChemMedChem (2017n/a-n/a doi
Tuning the local solvent composition at a drug carrier surface: Effect of dimethyl sulfoxide/water mixture on the photofunctional properties of hypericin-[small beta]-lactoglobulin
Delcanale, Pietro; Rodriguez Amigo, Beatriz; Juarez-Jimenez, Jordi; Luque, Javier; Abbruzzetti, Stefania; Agut, Montserrat; Nonell, Santi; Viappiani, Cristiano
Journal of Materials Chemistry B (2017doi
Structure-Based Hybridization, Conventional and Microwave Irradiated Synthesis, Biological Evaluation and Molecular Docking Studies of New Compounds Derived from Thiomorpholin
Demirci, Serpil; Aksakal, Fatma; Colak, Nesrin; Ulker, Serdar; Demirbas, Ahmet; Demirbas, Neslihan
Letters in Drug Design & Discovery 14 (4) (2017444-463
Revisiting the Quinoxalinedione Scaffold in the Construction of New Ligands for the Ionotropic Glutamate Receptors
Demmer, Charles S.; Rombach, David; Liu, Na; Nielsen, Birgitte; Pickering, Darryl S.; Bunch, Lennart
ACS Chemical Neuroscience (2017doi
Six scalemic mixtures of 6-monosubstituted dihydrobenzophenanthridine alkaloids from Chelidonium majus and optically active structures of enantiomers
Deng, An-Jun; Zhang, Hai-Jing; Li, Qian; Li, Zhi-Hong; Zhang, Zhi-Hui; Wu, Lian-Qiu; Li, Li; Qin, Hai-Lin
Phytochemistry 144 (2017159-170 doi
Design, Synthesis, and Structure-Activity Relationships of Pyrimido[4,5-b]indole-4-amines as Microtubule Depolymerizing Agents that are Effective against Multidrug Resistant Cells
Devambatla, Ravi Kumar Vyas; Li, Wei; Zaware, Nilesh; Choudhary, Shruti; Hamel, Ernest; Mooberry, Susan L.; Gangjee, Aleem
Bioorganic & Medicinal Chemistry Letters (2017doi
Phytochemicals as multi-target inhibitors of the inflammatory pathway- A modeling and experimental study
Devi, Nisha S.; Ramanan, Meera; Paragi-Vedanthi, Padmapriya; Doble, Mukesh
Biochemical and Biophysical Research Communications (2017doi
Computational Insights into Enzymatic Ring
DeWolfe, Travis Michael
 PhD Thesis, University of Windsor (2017)
Therapeutic implication of ‘Iturin A’ for targeting MD-2/TLR4 complex to overcome angiogenesis and invasion
Dey, Goutam; Bharti, Rashmi; Ojha, Probir Kumar; Pal, Ipsita; Rajesh, Y.; Banerjee, Indranil; Banik, Payel; Parida, Sheetal; Parekh, Aditya; Sen, Ramkrishna; Mandal, Mahitosh
Cellular Signalling (2017doi
Deconstruction – reconstruction approach to analyze the essential structural elements of tetrahydro-3-benzazepine-based antagonists of GluN2B subunit containing NMDA receptors
Dey, Sougata; Temme, Louisa; Schreiber, Julian A.; Schepmann, Dirk; Frehland, Bastian; Lehmkuhl, Kirstin; Strutz-Seebohm, Nathalie; Seebohm, Guiscard; Wünsch, Bernhard
European Journal of Medicinal Chemistry 138 (2017552-564 doi
β-CD/CuI catalyzed regioselective synthesis of iodo substituted 1,2,3-triazoles, imidazo[1,2-a]-pyridines and benzoimidazo[2,1-b]thiazoles in water and their functionalization
Dheer, Divya; Rawal, Ravindra K.; Singh, Virender; Sangwan, P. L.; Das, Parthasarathi; Shankar, Ravi
Tetrahedron (2017doi
Dosimetry assessment of DNA damage by Auger-emitting radionuclides: experimental and Monte Carlo studies
Di Maria, S.; Belchior, A.; Pereira, E.; Quental, L.; Oliveira, M. C.; Mendes, F.; Lavrado, J.; Paulo, A.; Vaz, P.
Radiation Physics and Chemistry (2017doi
3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors
Ding, Lina; Wang, Zhi-Zheng; Sun, Xu-Dong; Yang, Jing; Ma, Chao-Ya; Li, Wen; Liu, Hong-Min
Bioorganic & Medicinal Chemistry Letters (2017doi
ADME/Tox Properties and Biochemical Interactions of Silybin
Diukendjieva, Antonia; Al Sharif, Merilin; Alov, Petko; Pencheva, Tania; Tsakovska, Ivanka
Natural Product Communications 12 (2017175-178
High-throughput automated preparation and simulation of membrane proteins with HTMD
Doerr, Stefan; Giorgino, Toni; Martinez-Rosell, Gerard; Damas, João M.; De Fabritiis, Gianni
Journal of Chemical Theory and Computation (2017doi
A Pseudo-Hypervalent Sulfur Intermediate As An Oxidative Protective Mechanism In The Archaea Peroxiredoxin Enzyme ApTPx
Dokainish, Hisham M.; Simard, Daniel J.; Gauld, James W.
The Journal of Physical Chemistry B (2017doi
Biochemical and structural investigations on phosphoribosylpyrophosphate synthetase from Mycobacterium smegmatis
Donini, Stefano; Garavaglia, Silvia; Ferraris, Davide M.; Miggiano, Riccardo; Mori, Shigetarou; Shibayama, Keigo; Rizzi, Menico
PLOS ONE 12 (4) (2017doi
3-Phenyl-7-Hydroxy-Isocoumarins as Macrophage Migration Inhibitory Factor (MIF) Inhibitors
Donnelly, Seamas (Mount Merrion, IE), Lloyd, David (Adelaide, AU), O'reilly, Ciaran (Dublin, 10, IE), Fayne, Darren (Dublin, 1, IE)
New Insights into the Catalytic Mechanism of Aldose Reductase: A QM/MM Study
Dréanic, Marie-Pierre; Edge, Colin M.; Tuttle, Tell
ACS Omega 2 (9) (20175737-5747 doi
Metal ions and phosphatidylinositol 4,5-bisphosphate as interacting effectors of α-type plant phospholipase D
Dreßler, Lars; Michel, Florian; Thondorf, Iris; Mansfeld, Johanna; Golbik, Ralph; Ulbrich-Hofmann, Renate
Phytochemistry (2017doi
Discovery of resveratrol derivatives as novel LSD1 inhibitors: Design, synthesis and their biological evaluation
Duan, Ying-Chao; Guan, Yuan-Yuan; Zhai, Xiao-Yu; Ding, Li-Na; Qin, Wen-Ping; Shen, Dan-Dan; Liu, Xue-Qi; Sun, Xu-Dong; Zheng, Yi-Chao; Liu, Hong-Min
European Journal of Medicinal Chemistry 126 (2017246-258 doi
Design and synthesis of tranylcypromine derivatives as novel LSD1/HDACs dual inhibitors for cancer treatment
Duan, Ying-Chao; Ma, Yong-Cheng; Qin, Wen-Ping; Ding, Li-Na; Zheng, Yi-Chao; Zhu, Ying-Li; Zhai, Xiao-Yu; Yang, Jing; Ma, Chao-Ya; Guan, Yuan-Yuan
European Journal of Medicinal Chemistry (2017doi
Steviol, an aglycone of steviol glycoside sweeteners, interacts with the pregnane X (PXR) and aryl hydrocarbon (AHR) receptors in detoxification regulation
Dusek, Jan; Carazo, Alejandro; Trejtnar, Frantisek; Hyrsova, Lucie; Holas, Ondřej; Smutny, Tomas; Micuda, Stanislav; Pavek, Petr
Food and Chemical Toxicology (2017doi
In silico design of fragment-based drug targeting host processing α-glucosidase i for dengue fever
Tambunan, E. P. Toepak & U S F
IOP Conference Series: Materials Science and Engineering 172 (1) (2017012017 doi
Substrate-specific screening for mutational hotspots using biased molecular dynamics simulations
Ebert, Maximilian C. C. J. C.; Guzman Espinola, Joaquin; Lamoureux, Guillaume; Pelletier, Joelle N.
ACS Catalysis (2017doi
Synthesis, characterization, DFT calculations and molecular docking studies of metal (II) complexes
Ekennia, Anthony C.; Osowole, Aderoju A.; Olasunkanmi, Lukman O.; Onwudiwe, Damian C.; Olubiyi, Olujide O.; Ebenso, Eno E.
Journal of Molecular Structure (2017doi
3D-QSAR Pharmacophore-based Ligand Alignment, Virtual Screening and
El Ashry, El Sayed H; Badawy, Mohamed E I; El-kilany, Yeldez; Nahas, Nariman M; Al-Ghamdi, Mariam A
Der Chemica Sinica 8   (4) (2017421-435
Exploring inhibitor structural features required to engage the 216-loop of human parainfluenza virus type-3 hemagglutinin-neuraminidase
El-Deeb, Ibrahim M.; Guillon, Patrice; Dirr, Larissa; von Itzstein, Mark
MedChemComm (2017doi
Synthesis, Biological Evaluation and Molecular Modeling Study of new (1,2,4-Triazole or 1,3,4-Thiadiazole)-methylthio- Derivatives of Quinazolin-4(3H)-one as DHFR Inhibitors
El-Gazzar, Yomna I.; Georgey, Hanan H.; El-Messery, Shahenda M.; Ewida, Heba A.; Hassan, Ghada S.; Raafat, Marwa M.; Ewida, Menna A.; El-Subbagh, Hussein I.
Bioorganic Chemistry (2017doi
New benzothiophene derivatives as dual COX-1/2 and 5-LOX inhibitors: synthesis, biological evaluation and docking study
El-Miligy, Mostafa M. M.; Hazzaa, Aly A.; El-Messmary, Hanan; Nassra, Rasha A.; El-Hawash, Soad A. M.
Future Medicinal Chemistry (2017doi
New hybrid molecules combining benzothiophene or benzofuran with rhodanine as dual COX-1/2 and 5-LOX inhibitors: Synthesis, biological evaluation and docking study
El-Miligy, Mostafa M. M.; Hazzaa, Aly A.; El-Messmary, Hanan; Nassra, Rasha A.; El-Hawash, Soad A. M.
Bioorganic Chemistry (2017doi
Synthesis and molecular docking of novel non-cytotoxic antiangiogenic
El-Sawy, Eslam R; Ebaid, Manal Sh; Rady, Hanaa M; Shalby, Aziza B; Ahmed, Khadiga M; Abo-Salem, Heba M
Journal of Applied Pharmaceutical Science 7 (201749-66 doi
Synthesis, Docking Studies and Anticancer Activity of New
El-Sayed, Wael A.; Mohamed, Ashraf M.; Khalaf, Hemat S.; El-Kady, Dina S.; Al-Manawaty, May
Journal of Applied Pharmaceutical Sciences 7 (9) (20171-11 doi
Thiadiazolodiazepine analogues as a new class of neuromuscular blocking agents: Synthesis, biological evaluation and molecular modeling study
El-Subbagh, Hussein I.; El-Azab, Adel S.; Hassan, Ghada S.; El-Messery, Shahenda M.; Abdel-Aziz, Alaa A. M.; El-Taher, Kamal E. H.
European Journal of Medicinal Chemistry 126 (201715-23 doi
Exploring the binding sites of Staphylococcus aureus phenylalanine tRNA synthetase: a homology model approach
Elbaramawi, Samar S.; Ibrahim, Samy M.; Lashine, El-Sayed M.; El-Sadek, Mohamed E.; Mantzourani, Efi; Simons, Claire
Journal of Molecular Graphics and Modelling (2017doi
Development of Selective Clk1 and -4 Inhibitors for Cellular Depletion of Cancer-Relevant Proteins
ElHady, Ahmed K.; Abdel-Halim, Mohammad; Abadi, Ashraf H.; Engel, Matthias
Journal of Medicinal Chemistry (2017doi
Design and Synthesis of Pyridazine Containing Compounds with Promising Anticancer Activity
Elmeligie, Salwa; Ahmed, Eman Mohamed; Abuel-Maaty, Suzan Mohamed; Zaitone, Sawsan Abo-Bakr; Mikhail, Demiana Samir
Chemical and Pharmaceutical Bulletin 65 (3) (2017236-247 doi
Design and synthesis of some new 2,3′-bipyridine-5-carbonitriles as potential anti-inflammatory/antimicrobial agents
Elzahhar, Perihan A; Elkazaz, Salwa; Soliman, Raafat; El-Tombary, Alaa A; Shaltout, Hossam A; El-Ashmawy, Ibrahim M; Abdel Wahab, Abeer E; El-Hawash, Soad A
Future Medicinal Chemistry 0 (0) (2017doi
Interference of Paraben Compounds with Estrogen Metabolism by Inhibition of 17β-Hydroxysteroid Dehydrogenases
Engeli, T. Roger; Rohrer, R. Simona; Vuorinen, Anna; Herdlinger, Sonja; Kaserer, Teresa; Leugger, Susanne; Schuster, Daniela; Odermatt, Alex
International Journal of Molecular Sciences 18 (9) (2017doi
Molecular basis of human CD22 function and therapeutic targeting
Ereño-Orbea, June; Sicard, Taylor; Cui, Hong; Mazhab-Jafari, Mohammad T.; Benlekbir, Samir; Guarné, Alba; Rubinstein, John L.; Julien, Jean-Philippe
Nature Communications 8 (2017764 doi
Chimeric hemagglutinin constructs induce broad protection against influenza B virus challenge in the mouse model
Ermler, Megan; Kirkpatrick, Ericka; Sun, Weina; Hai, Rong; Amanat, Fatima; Chromikova, Veronika; Palese, Peter; Krammer, Florian
Journal of Virology (2017doi
Identification of novel serotonin reuptake inhibitors targeting central and allosteric binding sites: A virtual screening and molecular dynamics simulations study
Erol, Ismail; Aksoydan, Busecan; Kantarcioglu, Isik; Salmas, Ramin E.; Durdagi, Serdar
Journal of Molecular Graphics and Modelling (2017doi
Extensive deamidation of RNase A inhibits its oligomerization through 3D domain swapping
Fagagnini, Andrea; Montioli, Riccardo; Caloiu, Andra; Ribó, Marc; Laurents, Douglas V.; Gotte, Giovanni
Biochimica et Biophysica Acta (BBA) 1865 (1) (201776-87 doi
The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the A2A Receptor Subtype
Falsini, Matteo; Squarcialupi, Lucia; Catarzi, Daniela; Varano, Flavia; Betti, Marco; Dal Ben, Diego; Marucci, Gabriella; Buccioni, Michela; Volpini, Rosaria; De Vita, Teresa; Cavalli, Andrea; Colotta, Vittoria
Journal of Medicinal Chemistry (2017doi
Chiral Indolylarylsulfone Non-Nucleoside Reverse Transcriptase Inhibitors as New Potent and Broad Spectrum anti-HIV-1 Agents
Famiglini, Valeria; La Regina, Giuseppe; Coluccia, Antonio; Masci, Domiziana; Brancale, Andrea; Badia, Roger; Riveira Muñoz, Eva; Este, Jose A.; Crespan, Emmanuele; Brambilla, Alessandro; Maga, Giovanni; Catalano, Myriam; limatola, cristina; Formica, Francesca Romana Romana; Cirilli, Roberto; Novellino, Ettore; Silvestri, Romano
Journal of Medicinal Chemistry (2017doi
Quantitative and Systems Pharmacology. 1. In Silico Prediction of Drug-Target Interaction of Natural Products to Enable of new Targeted Cancer Therapy
Fang, Jiansong; Wu, Zengrui; Cai, Chuipu; Wang, Qi; Tang, Yun; Cheng, Feixiong
Journal of Chemical Information and Modeling (2017doi
Design, synthesis and evaluation in an LPS rodent model of neuroinflammation of a novel 18F-labelled PET tracer targeting P2X7
Fantoni, Enrico Raffaele; Dal Ben, Diego; Falzoni, Simonetta; Di Virgilio, Francesco; Lovestone, Simon; Gee, Antony
EJNMMI Research 7 (1) (201731 doi
Molecular interactions and inhibition of the staphylococcal biofilm-forming protein SdrC
Feuillie, Cécile; Formosa-Dague, Cécile; Hays, Leanne M. C.; Vervaeck, Ophélie; Derclaye, Sylvie; Brennan, Marian P.; Foster, Timothy J.; Geoghegan, Joan A.; Dufrêne, Yves F.
Proceedings of the National Academy of Sciences (2017doi
Development of a Non-Hydroxamate Dual Matrix Metalloproteinase (MMP)-7/-13 Inhibitor
Fischer, Thomas; Riedl, Rainer
Molecules 22 (9) (2017doi
Polymer grafted-magnetic halloysite nanotube for controlled and sustained release of cationic drug
Fizir, Meriem; Dramou, Pierre; Zhang, Kai; Sun, Cheng; Pham-Huy, Chuong; He, Hua
Journal of Colloid and Interface Science (2017doi
Insensitivity to pain induced by a potent selective closed-state Nav1.7 inhibitor
Flinspach, M.; Xu, Q.; Piekarz, A. D.; Fellows, R.; Hagan, R.; Gibbs, A.; Liu, Y.; Neff, R. A.; Freedman, J.; Eckert, W. A.; Zhou, M.; Bonesteel, R.; Pennington, M. W.; Eddinger, K. A.; Yaksh, T. L.; Hunter, M.; Swanson, R. V.; Wickenden, A. D.
Scientific Reports 7 (201739662 doi
Synthesis, antiprotozoal activity, and chemoinformatic analysis of 2-(methylthio)-1H-benzimidazole-5-carboxamide derivatives: Identification of new selective giardicidal and trichomonicidal compounds
Flores-Carrillo, Paulina; Velázquez-López, José Miguel; Aguayo-Ortiz, Rodrigo; Hernández-Campos, Alicia; Trejo-Soto, Pedro Josué; Yépez-Mulia, Lilián; Castillo, Rafael
European Journal of Medicinal Chemistry 137 (2017211-220 doi
Coumarins and adenosine receptors: new perceptions in structure-affinity relationships
Fonseca, André; Matos, Maria João; Vilar, Santiago; Kachler, Sonja; Klotz, Karl-Norbert; Uriarte, Eugenio; Borges, Fernanda
Chemical Biology & Drug Design (2017n/a-n/a doi
Topological and quantum molecular descriptors as effective tools for analyzing cytotoxic activity achieved by a series of (diselanediyldibenzene-4,1-diylnide)biscarbamate derivatives
Font, María; Plano, Daniel; Sanmartín, Carmen; Palop, Juan Antonio
Journal of Molecular Graphics and Modelling (2017)
Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability
Ford, Melissa Coates; Babaoglu, Kerim
Journal of Chemical Information and Modeling (2017doi
Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016
Fradera, Xavier; Verras, Andreas; Hu, Yuan; Wang, Deping; Wang, Hongwu; Fells, James I.; Armacost, Kira A.; Crespo, Alejandro; Sherborne, Brad; Wang, Huijun; Peng, Zhengwei; Gao, Ying-Duo
Journal of Computer-Aided Molecular Design (2017doi
Synthesis, biological evaluation and molecular modeling of 1-oxa-4-thiaspiro- and 1,4-dithiaspiro[4.5]decane derivatives as potent and selective 5-HT1A receptor agonists
Franchini, Silvia; Manasieva, Leda Ivanova; Sorbi, Claudia; Battisti, Umberto M.; Fossa, Paola; Cichero, Elena; Denora, Nunzio; Iacobazzi, Rosa Maria; Cilia, Antonio; Pirona, Lorenza; Ronsisvalle, Simone; Aricò, Giuseppina; Brasili, Livio
European Journal of Medicinal Chemistry 125 (2017435-452 doi
Computational prediction of the heterodimericand higher order structure of gpE1/gpE2 envelope glycoproteins encoded by the hepatitis C virus 
Freedman, Holly; Logan, Michael R.; Hockman, Darren; Koehler Leman, Julia; Lok Man Law, John; Houghton, Michael
Journal of Virology (2017doi
Benchmarking Commercial Conformer Ensemble Generators
Friedrich, Nils-Ole; de Bruyn Kops, Christina; Flachsenberg, Florian; Sommer, Kai; Rarey, Matthias; Kirchmair, Johannes
Journal of Chemical Information and Modeling (2017doi
Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors
Fu, Chien-wei; Lin, Thy-Hou
PLOS ONE 12 (1) (2017e0169910 doi
Crystal structure and DNA-binding property of the ATPase domain of bacterial mismatch repair endonuclease MutL from Aquifex aeolicus
Fukui, Kenji; Iino, Hitoshi; Baba, Seiki; Kumasaka, Takashi; Kuramitsu, Seiki; Yano, Takato
Biochimica et Biophysica Acta (BBA) 1865 (9) (20171178-1187 doi
Identification of highly selective and potent orexin receptor 1 antagonists derived from a dual orexin receptor 1/2 antagonist based on the structural framework of pyrazoylethylbenzamide
Futamura, Aya; Nozawa, Dai; Araki, Yuko; Tamura, Yunoshin; Tokura, Seiken; Kawamoto, Hiroshi; Tokumaru, Yuichi; Kakihara, Sora; Aoki, Takeshi; Ohtake, Norikazu
Bioorganic & Medicinal Chemistry (2017doi
Identifying trends in hydration behavior for modifications to the hydrophobicity of poly(n-isopropylacrylamide)
Galbraith, Madeline L.; Madura, Jeffry D.
Journal of Molecular Graphics and Modelling (2017doi
VSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening
Gally, José-Manuel; Bourg, Stéphane; Do, Quoc-Tuan; Aci-Sèche, Samia; Bonnet, Pascal
Molecular Informatics (2017n/a-n/a doi
Synthesis and biological evaluation of new natural phenolic 2E, 4E, 6E octatrienoic esters
Gandolfi, Raffaella; Contini, Alessandro; Pinto, Daniela; Marzani, Barbara; Pandini, Stefano; Nava, Donatella; Pini, Elena
Chemistry & Biodiversity (2017n/a-n/a doi
Monocyclic, Thieno, Pyrido, and Pyrrolo Pyrimidine Compounds and Methods of Use and Manufacture of the Same
Gangjee, Aleem (Allison Park, PA, US)
Are induced fit protein conformational changes caused by ligand-binding predictable? A molecular dynamics investigation
Gao, Cen; Desaphy, Jeremy; Vieth, Michal
Journal of Computational Chemistry (2017n/a-n/a doi
A novel water soluble multifunctional fluorescent probe for highly sensitive and ultrafast detection of anionic surfactants and wash free imaging of Gram-positive bacteria strains
Gao, Tang; Cao, Xiaozheng; Dong, Jie; Liu, Yi; Lv, Wuwu; Li, Chengmin; Feng, Xueping; Zeng, Wenbin
Dyes and Pigments 143 (2017436-443 doi
A smart self-assembled organic nanoprobe for protein-specific detection: design, synthesis, application and mechanism studies
Gao, Tang; Yang, Shuqi; Cao, Xiaozheng; Dong, Jie; Zhao, Ning; Ge, Peng; Zeng, Wenbin; Cheng, Zhen
Analytical Chemistry (2017doi
Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort
Gao, Ying-Duo; Hu, Yuan; Crespo, Alejandro; Wang, Deping; Armacost, Kira A.; Fells, James I.; Fradera, Xavier; Wang, Hongwu; Wang, Huijun; Sherborne, Brad; Verras, Andreas; Peng, Zhengwei
Journal of Computer-Aided Molecular Design (2017doi
Obacunone causes sustained expression of MKP-1 thus inactivating p38 MAPK to suppress pro-inflammatory mediators through intracellular MIF
Gao, Yuan; Hou, Rui; Liu, Fen; Liu, Haibo; Fei, Qiaoling; Han, Yixin; Cai, Runlan; Peng, Cheng; Qi, Yun
Journal of Cellular Biochemistry (2017n/a-n/a doi
Computational Approaches in the Development of Phosphodiesterase Inhibitors
Kandemirli, Fatma; Gaurav, Anand; Xing, Ming; Al-Nema, Mayasah
Exploring Adenosine Receptor Ligands: Potential Role in the Treatment of Cardiovascular Diseases
Geldenhuys, J. Werner; Hanif, Ahmad; Yun, June; Nayeem, A. Mohammed
Molecules 22 (6) (2017doi
A comparison of the inclusion behavior of human serum albumin and holo transferrin with fluoxymesterone in the presence of three different cyclodextrins
Ghaderabad, Maryam; Mansouri, Mahdieh; Beigoli, Sima; Rad, Atena Sharifi; Mehrzad, Jamshid; Saberi, Mohammad Reza; Chamani, Jamshidkhan
Journal of the Iranian Chemical Society (20171-18 doi
Peptides for targeting βB2-crystallin fibrils
Ghaffari Sharaf, Mehdi; Cetinel, Sibel; Semenchenko, Valentyna; Damji, Karim F.; Unsworth, Larry; Montemagno, Carlo
Experimental Eye Research (2017doi
Synthesis and Biological Evaluation of Structurally Simplified Noscapine Analogues as Microtubule Binding Agents
Ghaly, Peter E.; Churchill, Cassandra D. M.; Abou El-Magd, Rabab M.; Hajkova, Zuzana; Draber, Pavel; West, F. G.; Tuszynski, Jack A.
Canadian Journal of Chemistry (2017doi
Computer-aided discovery of antimicrobial agents as
Ghattas, Mohammad A; Eissa, Nermin A; Bardaweel, Sanaa K; Abu Mellal, Abdallah; Atatreh, Noor
Tropical Journal of Pharmaceutical Research 16 (2017397-405
Antimicrobial and anticancer activity of some novel fluorinated thiourea derivatives carrying sulfonamide moieties: synthesis, biological evaluation and molecular docking
Ghorab, Mostafa M.; Alsaid, Mansour S.; El-Gaby, Mohamed S. A.; Elaasser, Mahmoud M.; Nissan, Yassin M.
Chemistry Central Journal 11 (1) (201732 doi
Synthesis, docking study and biological evaluation of some new thiourea derivatives bearing benzenesulfonamide moiety
Ghorab, Mostafa M.; El-Gaby, Mohamed S. A.; Soliman, Aiten M.; Alsaid, Mansour S.; Abdel-Aziz, Marwa M.; Elaasser, Mahmoud M.
Chemistry Central Journal 11 (1) (201742 doi
Anticancer and radio-sensitizing evaluation of some new sulfonamide derivatives bearing pyridone, thiophene, and hydrazone moieties
Ghorab, Mostafa M.; Ragab, Fatma A.; Heiba, Helmy I.; Soliman, Aiten M.
Research on Chemical Intermediates (20171-25 doi
Synthesis, antimicrobial activity and docking study of some novel 4-(4,4-dimethyl-2,6-dioxocyclohexylidene)methylamino derivatives carrying biologically active sulfonamide moiety
Ghorab, Mostafa M.; Soliman, Aiten M.; Alsaid, Mansour S.; Askar, Ahmed A.
Arabian Journal of Chemistry (2017doi
Insights on the interaction between transthyretin and Aβ in solution. A saturation transfer difference (STD) NMR analysis of the role of iododiflunisal
Gimeno, Ana; Santos, Luis M.; Alemi, Mobina; Rivas, Josep; Blasi, Daniel; Cotrina, Ellen Y.; Llop, Jordi; Valencia, Gregorio; Cardoso, Isabel; Quintana, Jordi R.; Arsequell, Gemma; Jimenez-Barbero, Jesus
Journal of Medicinal Chemistry (2017doi
Methods in protein engineering and screening:  From rational design to directed evolution and beyond
Gollihar Jr., Jimmy Dale
 PhD Thesis, University of Texas at Austin (2017)
Prediction of Blood-to-Brain Barrier Partitioning of Drugs and Organic Compounds Using a QSPR Approach
Golmohammadi Hassan, Dashtbozorgi Zahra Khooshechin Sajad
Acta Phys Chim Sin 33 (6) (20171160-1170
Prediction of Blood-to-Brain Barrier Partitioning of Drugs and Organic Compounds Using a QSPR Approach
Golmohammadi, Hassan; Dashtbozorgi, Zahra; Khooshechin, Sajad
Acta Phys. -Chim. Sin. 33 (20171-9 doi
Identification of Potential Small Molecule Binding Pockets in p38α MAP kinase
Gomez-Gutierrez, Patricia; Rubio-Martinez, Jaime; Perez, Juan Jesus
Journal of Chemical Information and Modeling (2017doi
In silico discovery of substituted pyrido[2,3-d]pyrimidines and pentamidine-like compounds with biological activity in myotonic dystrophy models
González, Àlex L.; Konieczny, Piotr; Llamusi, Beatriz; Delgado-Pinar, Estefanía; Borrell, José I.; Teixidó, Jordi; García-España, Enrique; Pérez-Alonso, Manuel; Estrada-Tejedor, Roger; Artero, Rubén
PLOS ONE 12 (6) (2017e0178931 doi
Platform for Unified Molecular Analysis: PUMA
González-Medina, Mariana; Medina-Franco, Jose Luis
Journal of Chemical Information and Modeling (2017doi
Rational Design Of Selective Adenine-Based Scaffolds For Inactivation Of Bacterial Histidine Kinases
Goswami, Manibarsha; Wilke, Kaelyn E.; Carlson, Erin E.
Journal of Medicinal Chemistry (2017doi
Daptomycin, a last-resort antibiotic, binds ribosomal protein S19 in humans
Gotsbacher, Michael P.; Cho, Sungmin; Kwon, Ho Jeong; Karuso, Peter
Proteome Science 15 (1) (201716 doi
Structure of human promyeloperoxidase (proMPO) and the role of the propeptide for processing and maturation
Grishkovskaya, Irina; Paumann-Page, Martina; Tscheliessnig, Rupert; Stampler, Johanna; Hofbauer, Stefan; Soudi, Monika; Sevcnikar, Benjamin; Oostenbrink, Chris; Furtmüller, Paul G.; Djinović-Carugo, Kristina; Nauseef, William M.; Obinger, Christian
Journal of Biological Chemistry (2017)
Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms
Grutsch, Sarina; Fuchs, E. Julian; Ahammer, Linda; Kamenik, S. Anna; Liedl, R. Klaus; Tollinger, Martin
International Journal of Molecular Sciences 18 (6) (2017doi
Expression, purification and characterization of human cytosolic sulfotransferase (SULT) 1C4
Guidry Amber, L.; Tibbs Zachary, E.; Runge-Morris, Melissa; Falany Charles, N.
Design, synthesis, in-silico and in-vitro evaluation of thiophene derivatives: A potent tyrosine phosphatase 1B inhibitor and anticancer activity
Gulipalli, Kali Charan; Bodige, Srinu; Ravula, Parameshwar; Endoori, Srinivas; Vanaja, G. R.; Sureshbabu, G.; Narendra Sharath Chandra, J. N.; Seelam, Nareshvarma
Bioorganic & Medicinal Chemistry Letters (2017doi
Substantial protection against MPTP-associated Parkinson's neurotoxicity in vitro and in vivo by anti-cancer agent SU4312 via activation of MEF2D and inhibition of MAO-B
Guo, Baojian; Hu, Shengquan; Zheng, Chengyou; Wang, Hongyu; Luo, Fangcheng; Li, Haitao; Cui, Wei; Yang, Xifei; Cui, Guozhen; Mak, Shinghung; Choi, Tony Chung-Lit; Ma, Edmond Dik-Lung; Wang, Yuqiang; Lee, Simon Ming Yuen; Zhang, Zaijun; Han, Yifan
Neuropharmacology (2017doi
Oral Immunization with a Multivalent Epitope-Based Vaccine, Based on NAP, Urease, HSP60, and HpaA, Provides Therapeutic Effect on H. pylori Infection in Mongolian gerbils
Guo, Le; Yang, Hua; Tang, Feng; Yin, Runting; Liu, Hongpeng; Gong, Xiaojuan; Wei, Jun; Zhang, Ying; Xu, Guangxian; Liu, Kunmei
Frontiers in Cellular and Infection Microbiology 7 (2017349 doi
Immunologic properties and therapeutic efficacy of a multivalent epitope-based vaccine against four Helicobacter pylori adhesins (urease, Lpp20, HpaA, and CagL) in Mongolian gerbils
Guo, Le; Yin, Runting; Xu, Guangxian; Gong, Xiaojuan; Chang, Zisong; Hong, Dantong; Liu, Hongpeng; Ding, Shuqin; Han, Xuebo; Li, Yuan; Tang, Feng; Liu, Kunmei
Helicobacter (2017e12428 doi
Self-assembled nanosensor based on squaraine dye for specific recognition and detection of human serum albumin
Guo, Yanyan; Chen, Yiping; Zhu, Xiaochan; Pan, Zhizhen; Zhang, Xiangyu; Wang, Jian; Fu, Nanyan
Sensors and Actuators B: Chemical (2017doi
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?
Gürsoy, Oya; Smieško, Martin
Journal of Cheminformatics 9 (1) (201729 doi
Structure-Based Rational Design of Adenosine Receptor Ligands
Gutiérrez-de-Terán, Hugo; Sallander, Jessica; Sotelo, Eddy
Current Topics in Medicinal Chemistry 17 (1) (201740-58
Curcumin alters the cytoskeleton and microtubule organization on trophozoites of Giardia lamblia
Gutiérrez-Gutiérrez, Filiberto; Palomo-Ligas, Lissethe; Hernández-Hernández, José Manuel; Pérez-Rangel, Armando; Aguayo-Ortiz, Rodrigo; Hernández-Campos, Alicia; Castillo, Rafael; González-Pozos, Sirenia; Cortés-Zárate, Rafael; Ramírez-Herrera, Mario Alberto; Mendoza-Magaña, María Luisa; Castillo-Romero, Araceli
Acta Tropica (2017doi
Computational prediction of new CYP17 inhibitors based on pharmacophore modeling, virtual screening and docking approach
Haidar, S.; Hartmann, R. W.
Die Pharmazie 72 (9) (2017529-536 doi
Development of Pharmacophore Model for Indeno[1,2-b]indoles as Human Protein Kinase CK2 Inhibitors and Database Mining
Haidar, Samer; Bouaziz, Zouhair; Marminon, Christelle; Laitinen, Tuomo; Poso, Antti; Le Borgne, Marc; Jose, Joachim
Pharmaceuticals 10 (1) (2017doi
MraY-antibiotic complex reveals details of tunicamycin mode of action
Hakulinen, Jonna K.; Hering, Jenny; Branden, Gisela; Chen, Hongming; Snijder, Arjan; Ek, Margareta; Johansson, Patrik
Nat Chem Biol advance online publication (2017doi
Synthesis, biological activity and molecular modeling study of new Schiff bases incorporated with indole moiety
Halawa Ahmed, H.; El-Gilil Shimaa Mohamed, Abd; Bedair Ahmed, H.; Shaaban, Mohamed; Frese, Marcel; Sewald, Norbert; Eliwa Essam, M.; El-Agrody Ahmed, M.
Discovery of BACE1 Inhibitors for the Treatment of Alzheimer’s Disease
Kandemirli, Fatma; Hamada, Yoshio; Kiso, Yoshiaki
Design of Anti-Alzheimer’s Disease Agents Focusing on a Specific Interaction with Target Biomolecules
Roy, Kunal; Hamada, Yoshio; Usui, Kenji
 (2017207-228 doi
Single amino acid substitution in LC-CDR1 induces Russell body phenotype that attenuates cellular protein synthesis through eIF2α phosphorylation and thereby downregulates IgG secretion despite operational secretory pathway traffic
Hasegawa, Haruki; Hsu, Ann; Tinberg, Christine E.; Siegler, Karen E.; Nazarian, Aaron A.; Tsai, Mei-Mei
mAbs (201700-00 doi
Synthesis and Anticancer Activity of New Thiazolo[3,2-a]Pyrimidines: DNA Binding and Molecular Modeling Study
Hassan, Ghada S.; El-Messery, Shahenda M.; Abbas, Ahmad
Bioorganic Chemistry (2017doi
Novel pyrazolopyrimidines: Synthesis, in vitro cytotoxic activity and mechanistic investigation
Hassan, Ghaneya S.; Abdel Rahman, Doaa E.; Nissan, Yassin M.; Abdelmajeed, Esraa A.; Abdelghany, Tamer M.
European Journal of Medicinal Chemistry 138 (2017565-576 doi
Synthesis and molecular docking of new imidazoquinazolinones as analgesic agents and selective COX-2 inhibitors
Hassanein, Hassanein H.; Georgey, Hanan H.; Fouad, Marwa A.; El Kerdawy, Ahmed M.; Said, Mona F.
Future Medicinal Chemistry (2017doi
Identification and Structure-Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli
Haynes, Keith M.; Abdali, Narges; Jhawar, Varsha; Zgurskaya, Helen I.; Parks, Jerry M.; Green, Adam T.; Baudry, Jerome Yves; Rybenkov, Valentin V.; Smith, Jeremy C.; Walker, John K.
Journal of Medicinal Chemistry (2017doi
Molecular mimicry of conformationally diverse beta-sheets by using alpha/beta-peptide foldamers
Hegedus, Zsofia
 PhD Thesis, University of Szeged (2017)
DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators
Heitel, Pascal; Achenbach, Janosch; Moser, Daniel; Proschak, Ewgenij; Merk, Daniel
Bioorganic & Medicinal Chemistry Letters (2017doi
Computer-Aided Drug Design Using Sesquiterpene Lactones as Sources of New Structures with Potential Activity against Infectious Neglected Diseases
Herrera Acevedo, Chonny; Scotti, Luciana; Feitosa Alves, Mateus; Formiga Melo Diniz, D. Margareth; Scotti, T. Marcus
Molecules 22 (1) (2017doi
Hey, Timothy D. (Zionsville, IN, US), Xiaoping, Xu (Jinfengqu, CN), Glancy, Todd P. (Fairmount, IN, US), Alabed, Diaa (Carmel, IN, US), Worden, Sarah E. (Indianapolis, IN, US), Wang X, Nick (Westfield, IN, US), Ausmus, Carla (Pasadena, MD, US), Hung, Shao-ching (Midland, MI, US)
Discovery of novel 5-oxa-2,6-diazaspiro[3.4]oct-6-ene derivatives as potent, selective, and orally available somatostatin receptor subtype 5 (SSTR5) antagonists for treatment of type 2 diabetes mellitus
Hirose, Hideki; Yamasaki, Takeshi; Ogino, Masaki; Mizojiri, Ryo; Tamura-Okano, Yumiko; Yashiro, Hiroaki; Muraki, Yo; Nakano, Yoshihide; Sugama, Jun; Hata, Akito; Iwasaki, Shinji; Watanabe, Masanori; Maekawa, Tsuyoshi; Kasai, Shizuo
Bioorganic & Medicinal Chemistry (2017doi
Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method
Hogues, Hervé; Sulea, Traian; Gaudreault, Francis; Corbeil, Christopher R.; Purisima, Enrico O.
Journal of Computer-Aided Molecular Design (2017doi
In silico ADME/T and 3D QSAR analysis of KDR inhibitors
Hosen, S M Zahid; Dash, Raju; Khatun, Mahmuda; Akter, Rashida; Bhuiyan, Md Habibur Rahman; Karim, Md Rezaul; Mouri, Nusrat Jahan; Ahamed, Forkan; Islam, Kazi Saiful; Afrin, Sadia
Journal of Applied Pharmaceutical Science 7 (2017120-128 doi
Computational Identification and Characterization of a Promiscuous T-Cell Epitope on the Extracellular Protein 85B of Mycobacterium spp. for Peptide-Based Subunit Vaccine Design
Hossain, Md. Saddam; Azad, Abul Kalam; Chowdhury, Parveen Afroz; Wakayama, Mamoru
BioMed Research International 2017 (201714 doi
Pharmacological effects of a synthetic quinoline, a hybrid
Hosseinzadeh, Hossein; Mazaheri, Fatemeh; Ghodsi, Razieh
Iranian Journal of Basic Medical Sciences 20 (2017446-450
An Exploration of the Effect and Interaction Mechanism of Bisphenol A on Waste Sludge Hydrolysis with Multi-spectra, Isothermal Titration Microcalorimetry and Molecule Docking
Hou, Guangying; Zhang, Rui; Hao, Xiaoyan; Liu, Chunguang
Journal of Hazardous Materials (2017doi
Deletion of a 197-Amino-Acid Region in the N-Terminal Domain of Spike Protein Attenuates Porcine Epidemic Diarrhea Virus in Piglets
Hou, Yixuan; Lin, Chun-Ming; Yokoyama, Masaru; Yount, Boyd L.; Marthaler, Douglas; Douglas, Arianna L.; Ghimire, Shristi; Qin, Yibin; Baric, Ralph S.; Saif, Linda J.; Wang, Qiuhong
Journal of Virology (2017doi
Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches
Hu, Xueping; Xie, Jin; Hu, Song; Zhang, Li; Dong, Yanhong
Journal of Molecular Modeling 23 (5) (2017166 doi
Guanylyl Cyclase Sensitivity to Nitric Oxide is Protected by a Thiol Oxidation-Driven Interaction with Thioredoxin1
Huang, Can; Alapa, Maryam; Shu, Ping; Nagarajan, Narayan; Wu, Changgong; Sadoshima, Junichi; Kholodovych, Vladyslav; Li, Hong; Beuve, Annie
Journal of Biological Chemistry (2017doi
The discovery, complex crystal structure, and recognition mechanism of a novel natural PDE4 inhibitor from Selaginella pulvinata
Huang, Yiyou; Liu, Xin; Wu, Deyan; Tang, Guihua; Lai, Zengwei; Zheng, Xuehua; Sheng, Yin; Luo, Hai-Bin
Biochemical Pharmacology (2017doi
Recent Progress Towards Clinically Relevant ATP-Competitive Akt Inhibitors
Huck, Bayard R.; Mochalkin, Igor
Bioorganic & Medicinal Chemistry Letters (2017doi
Novel N-hydroxybenzamides incorporating 2-oxoindoline with unexpected potent histone deacetylase inhibitory effects and antitumor cytotoxicity
Huong, Tran-Thi-Lan; Dung, Do-Thi-Mai; Huan, Nguyen-Van; Cuong, Le-Van; Hai, Pham-The; Huong, Le-Thi-Thu; Kim, Jisung; Kim, Yong-Guk; Han, Sang-Bae; Nam, Nguyen-Hai
Bioorganic Chemistry (2017doi
Binding of anti-Trypanosoma natural products from African flora against selected drug targets: a docking study
Ibezim, Akachukwu; Debnath, Biplab; Ntie-Kang, Fidele; Mbah, Chika John; Nwodo, Ngozi Justina
Medicinal Chemistry Research (20171-18 doi
Marine Inspired 2-(5-Halo-1H-indol-3-yl)-N,N-dimethylethanamines as Modulators of Serotonin Receptors: An Example Illustrating the Power of Bromine as Part of the Uniquely Marine Chemical Space
Ibrahim, A. Mohamed; El-Alfy, T. Abir; Ezel, Kelly; Radwan, O. Mohamed; Shilabin, G. Abbas; Kochanowska-Karamyan, J. Anna; Abd-Alla, I. Howaida; Otsuka, Masami; Hamann, T. Mark
Marine Drugs 15 (8) (2017doi
Design, Synthesis, In Vitro Evaluation and Docking Studies on Dihydropyrimidine-Based Urease Inhibitors
Iftikhar, Fatima; Ali, Yousaf; Ahmad Kiani, Farooq; Fahad Hassan, Syed; Fatima, Tabeer; Khan, Ajmal; Niaz, Basit; Hassan, Abbas; Latif Ansari, Farzana; Rashid, Umer
Bioorganic Chemistry (2017doi
Serotonin 2A receptor disulfide bridge integrity is crucial for ligand binding to different signalling states but not for its homodimerization
Iglesias, Alba; Cimadevila, Marta; la Fuente, Rocío Ailim de; Martí-Solano, María; Cadavid, María Isabel; Castro, Marián; Selent, Jana; Loza, María Isabel; Brea, José
European Journal of Pharmacology (2017doi
Rational design, synthesis, pharmacophore modeling, and docking studies for identification of novel potent DNA-PK inhibitors
Ihmaid, Saleh; Ahmed, Hany E. A.; Al-Sheikh Ali, Adeeb; Sherif, Yousery E.; Tarazi, Hamadeh M.; Riyadh, Sayed M.; Zayed, Mohamed F.; Abulkhair, Hamada S.; Rateb, Heba S.
Bioorganic Chemistry 72 (2017234-247 doi
Ferrichrome identified from Lactobacillus casei ATCC334 induces apoptosis through its iron-binding site in gastric cancer cells
Ijiri, Masami; Fujiya, Mikihiro; Konishi, Hiroaki; Tanaka, Hiroki; Ueno, Nobuhiro; Kashima, Shin; Moriichi, Kentaro; Sasajima, Junpei; Ikuta, Katsuya; Okumura, Toshikatsu
Tumor Biology 39 (6) (20171010428317711311 doi
Pyrazolobenzothiazine-based carbothioamides as new structural leads for the inhibition of monoamine oxidases: design, synthesis, in-vitro bioevaluation and molecular docking studies
Iqbal, Jamshed; Abid, Mobasher; Aslam, Sana; Zaib, Sumera; Bakht, Mahwish; Ahmad, Matloob; Athar, Muhammad Makshoof; Gardiner, John M.
MedChemComm (2017doi
Design, synthesis and in vitro evaluation of some small molecules malonyl CoA decarboxylase inhibitors containing pyrazoline scaffold and study of their binding interactions with malonyl CoA decarboxylase via preliminary docking simulation
Jagdale, Deepali M.; Ramaa, C. S.
Medicinal Chemistry Research (20171-14 doi
Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP
Jain, Sankalp; Grandits, Melanie; Richter, Lars; Ecker, Gerhard F.
Journal of Computer-Aided Molecular Design (20171-15 doi
Cheminformatics Approaches in Modern Drug Discovery
Grover, Abhinav; Jamal, Salma; Grover, Abhinav
 (2017135-148 doi
Design, Synthesis and Antibacterial Activities of New Azo-compounds: An Experimental and a Computational Approach
Jamshaid, Ashraf; Ehsan Ullah, Mughal; Shahzad, Murtaza; Amina, Sadiq; Sheraz Ahmad Khan, Tanoli; Amara, Mumtaz; Abdul, Hameed; Khalid Mohammed, Khan; Ishtiaq, Ahmed; Bilal Khalid & Asif, Javid
Letters in Drug Design & Discovery 14 (10) (20171145-1154 doi
Sulfonamides and carbamates of 3-fluoro-4-morpholinoaniline (linezolid intermediate): synthesis, antimicrobial activity and molecular docking study
Janakiramudu, Dasari Balija; Subba Rao, Devineni; Srikanth, Chilukuru; Madhusudhana, Saddala; Sreenivasa Murthy, Poojary; Nagalakshmidevamma, Mundla; Chalapathi, Ponne Venkata; Naga Raju, Chamarthi
Research on Chemical Intermediates (2017doi
Synthesis of Novel Pyrazinamide Derivatives Based on 3-Chloropyrazine-2-carboxamide and their Antimicrobial Evaluation
Jandourek, Ondrej; Tauchman, Marek; Paterova, Pavla; Konecna, Klara; Navratilova, Lucie; Kubicek, Vladimir; Holas, Ondrej; Zitko, Jan; Dolezal, Martin
Molecules 22 (2017doi
Human pregnane X receptor is activated by dibenzazepine carbamate-based inhibitors of constitutive androstane receptor
Jeske, Judith; Windshügel, Björn; Thasler, Wolfgang E.; Schwab, Matthias; Burk, Oliver
Archives of Toxicology (20171-16 doi
Polymeric SpyCatcher scaffold enables bioconjugation in a ratio-controllable manner
Jia, Lili; Minamihata, Kosuke; Ichinose, Hirofumi; Tsumoto, Kouhei; Kamiya, Noriho
Biotechnology Journal (20171700268-n/a doi
Fusion of a family 20 carbohydrate-binding module (CBM20) with cyclodextrin glycosyltransferase of Geobacillus sp. CHB1 improves catalytic efficiency
Jia, Xianbo; Guo, Yonghua; Lin, Xinjian; You, Minsheng; Lin, Chenqiang; Chen, Longjun; Chen, Jichen
Journal of Basic Microbiology (2017doi
EBNA1-targeted probe for the imaging and growth inhibition of tumours associated with the Epstein–Barr virus
Jiang, Lijun; Lan, Rongfeng; Huang, Tao; Chan, Chi-Fai; Li, Hongguang; Lear, Sam; Zong, Jingyi; Wong, Wing-Yan; Muk-Lan Lee, Magnolia; Dow Chan, Brandon; Chan, Wai-Lun; Lo, Wai-Sum; Mak, Nai-Ki; Li Lung, Maria; Lok Lung, Hong; Wah Tsao, Sai; Taylor, Graham S.; Bian, Zhao-Xiang; Tai, William C. S.; Law, Ga-Lai; Wong, Wing-Tak; Cobb, Steven L.; Wong, Ka-Leung
Nature Biomedical Engineering 1 (20170042 doi
Design and synthesis of neolamellarin a derivatives targeting heat shock protein 90
Jiang, Long; Yin, Ruijuan; Wang, Xueting; Dai, Jiajia; Li, Jing; Jiang, Tao; Yu, Rilei
European Journal of Medicinal Chemistry 135 (201724-33 doi
Thermophilic Enzyme or Mesophilic Enzyme with Enhanced Thermostability: Can We Draw a Line?
Jing, Xiaomin; Evangelista Falcón, Wilfredo; Baudry, Jerome Yves; Serpersu, Engin H.
The Journal of Physical Chemistry B (2017doi
A Combined Chemoinformatics Approach to Solvent Library Design using clusterSim and Multi-Dimensional Scaling
Johnston, Andrea; Miglani Bhardwaj, Rajni; Gurung, Rajesh; Vassileiou, Antony D.; Florence, Alastair J.; Johnston, Blair F.
Journal of Chemical Information and Modeling (2017doi
Synthesis and evaluation of 7-substituted coumarin derivatives as multimodal monoamine oxidase-B and cholinesterase inhibitors for the treatment of Alzheimer's disease
Joubert, Jacques; Foka, Germaine B.; Repsold, Benjamin P.; Oliver, Douglas W.; Kapp, Erika; Malan, Sarel F.
European Journal of Medicinal Chemistry 125 (2017853-864 doi
Efficient affinity maturation of antibody variable domains requires co-selection of compensatory mutations to maintain thermodynamic stability
Julian, Mark C.; Li, Lijuan; Garde, Shekhar; Wilen, Rebecca; Tessier, Peter M.
Scientific Reports 7 (201745259 doi
Identification of a novel putative inhibitor of the Plasmodium falciparum purine nucleoside phosphorylase: exploring the purine salvage pathway to design new antimalarial drugs
Kagami, Luciano Porto; das Neves, Gustavo Machado; Rodrigues, Ricardo Pereira; da Silva, Vinicius Barreto; Eifler-Lima, Vera Lucia; Kawano, Daniel Fábio
Molecular Diversity (20171-19 doi
Studies of the relationship structure-musky smell with G Protein-Coupled
Kamal, Benmiloud; Merad, Meriem; Larbi, Mostefaoui; Ghalem, Said
Der Pharmacia Lettre 9   (2017141-148
Study of the Enzyme-Substrate by Molecular Modeling Interaction; Cases of the Disease of Cancer
Kamal, Benmiloud; Merad, Meriem; Larbi, Mostefaoui; Ghalem, Said
International Journal of Pharmaceutical Sciences and Research 8 (20171363-1367
Selecting of a cytochrome P450cam SeSaM library with 3-Chloroindole and Endosulfan – Identification of mutants that Dehalogenate 3-Chloroindole
Kammoonah, Shaima; Prasad, Brinda; Balaraman, Priyadarshini; Mundhada, Hemanshu; Schwaneberg, Ulrich; Plettner, Erika
Biochimica et Biophysica Acta (BBA) (2017doi
P-gp and BCRP inhibition induced by some new 1,4-Dihydropyridine and Dihydropyrimidines
Kamrani, S. M. E.; Mosaffa, F.; Behravan, J.; Hadizadeh, F.
International Journal of Bioinformatics Research and Applications 13 (1) (201762-74 doi
Modifications of flexible nonyl chain and nucleobase head group of (+)-erythro-9-(2’s-hydroxy-3’s-nonyl)adenine [(+)-EHNA] as adenosine deaminase inhibitors
Kandalkar, Sachin R.; Ramaiah, Parimi Atchuta; Joshi, Manoj; Wavhal, Atul; Waman, Yogesh; Raje, Amol; Tambe, Ashwini; Ansari, Shariq; De, Siddhartha; Palle, Venkata P.; Mookhtiar, Kasim A.; Deshpande, Anil M.; Barawkar, Dinesh A.
Bioorganic & Medicinal Chemistry (2017doi
Novel sulfonamide-containing 2-indolinones that selectively inhibit tumor-associated alpha carbonic anhydrases
Karalı, Nilgün; Akdemir, Atilla; Göktaş, Füsun; Eraslan Elma, Pınar; Angeli, Andrea; Kızılırmak, Merih; Supuran, Claudiu T.
Bioorganic & Medicinal Chemistry (2017doi
Discovery of new indomethacin-based analogs with potentially selective cyclooxygenase-2 inhibition and observed diminishing to PGE2 activities
Kassab, Shaymaa E.; Khedr, Mohammed A.; Ali, Hamed I.; Abdalla, Mohamed M.
European Journal of Medicinal Chemistry (2017doi
Extensive Survey of Antibody Invariant Positions for Efficient Chemical Conjugation Using Expanded Genetic Codes
Kato, Akifumi; Kuratani, Mitsuo; Yanagisawa, Tatsuo; Ohtake, Kazumasa; Hayashi, Akiko; Amano, Yoshimi; Kimura, Kaname; Yokoyama, Shigeyuki; Sakamoto, Kensaku; Shiraishi, Yasuhisa
Bioconjugate Chemistry (2017doi
Structural Investigation of Vesnarinone at the Pore Domains of Open and Open-Inactivated States of hERG1 K+ Channel
Kayık, Gülru; Tüzün, Nurcan Ş; Durdagi, Serdar
Journal of Molecular Graphics and Modelling (2017doi
Exploration of aroyl/heteroaroyl iminothiazolines featuring 2,4,5-trichlorophenyl moiety as a new class of potent, selective, and in-vitro efficacious glucosidase inhibitors
Kazmi, Madiha; Zaib, Sumera; Tayyeba Amjad, Sayyeda; Khan, Imtiaz; Ibrar, Aliya; Saeed, Aamer; Iqbal, Jamshed
Bioorganic Chemistry (2017doi
Novel Selective Estrogen Receptor Ligand Conjugates Incorporating Endoxifen-Combretastatin and Cyclofenil-Combretastatin Hybrid Scaffolds: Synthesis and Biochemical Evaluation
Kelly, M. Patrick; Keely, O. Niall; Bright, A. Sandra; Yassin, Bassem; Ana, Gloria; Fayne, Darren; Zisterer, M. Daniela; Meegan, J. Mary
Molecules 22 (9) (2017doi
A genomic DNA reporter screen identifies squalene synthase inhibitors which act cooperatively with statins to upregulate the low-density lipoprotein receptor
Kerr, Alastair G.; Tam, Lawrence C. S.; Hale, Ashley B.; Cioroch, Milena; Douglas, Gillian; Agkatsev, Sarina; Hibbit, Olivia; Mason, Joseph; Holt-Martyn, James; Bataille, Carole J. R.; Wynne, Graham M.; Channon, Keith M.; Russell, Angela J.; Wade-Martins, Richard
Journal of Pharmacology and Experimental Therapeutics (2017)
Identification of Novel and Efficacious Chemical Compounds that Disturb Influenza A Virus Entry in vitro
Khalil, Hany; El Malah, Tamer; El Maksoud, Ahmed I. Abd; El Halfawy, Ibrahim; El Rashedy, Ahmed A.; El Hefnawy, Mahmoud
Frontiers in Cellular and Infection Microbiology 7 (2017304 doi
A novel mutation in homeobox DNA binding domain of HOXC13 gene underlies pure hair and nail ectodermal dysplasia (ECTD9) in a Pakistani family
Khan, Anwar Kamal; Muhammad, Noor; Aziz, Abdul; Khan, Sher Alam; Shah, Khadim; Nasir, Abdul; Khan, Muzammil Ahmad; Khan, Saadullah
BMC Medical Genetics 18 (1) (201742 doi
The in silico identification of small molecules for protein-protein interaction inhibition in AKAP-Lbc–RhoA signaling complex
Khan, Asifullah; Munir, Mehwish; Aiman, Sara; Wadood, Abdul; Khan, Arif-ullah
Computational Biology and Chemistry 67 (201784-91 doi
In-vitro antileishmanial potential of peptide drug hirudin
Khan, Hanif; Nadhman, Akhtar; Azam, Syed Sikander; Anees, Mariam; Khan, Imran; Ullah, Ikram; Sohail, Muhammad Farhan; Shahnaz, Gul; Yasinzai, Masoom
Chemical Biology & Drug Design 89 (1) (201767-73 doi
Functional analysis of the ABCs of eye color in Helicoverpa armigera with CRISPR/Cas9-induced mutations
Khan, Sher Afzal; Reichelt, Michael; Heckel, David G.
Scientific Reports 7 (201740025 doi
Anticancer screening of
Khan, Wajahat; Ashfaq, Usman Ali; Aslam, Sadia; Saif, Sidra; Aslam, Tehzeeb; Tusleem, Kishver; Maryam, Arooma; Tahir ul Qamar, Muhammad
Adv. Life. Sci. 4 (2017113-120
Design and Synthesis Pairing Between Xanthene and Tetrazole in Pentacyclic System Using Tetrachlorosilane with Aurora Kinase Inhibitor Validation
Khatab, Tamer K.; Mubarak, Ahmed Y.; Soliman, Hanan A.
Journal of Heterocyclic Chemistry (2017n/a-n/a doi
Design, synthesis, molecular docking and cytotoxicity evaluation
Khodair, Ahmed I.; Elbadawi, Mostafa M.; Elsaady, Mohammed T.; Abdellatif, Khaled R.A.
Journal of Applied Pharmaceutical Science 7 (9) (201758-68 doi
Synthesis of Some New 1(2H)-Phthalazinone Derivatives and Evaluation of Their Acetylcholinesterase and Butyrylcholinesterase Inhibitory Activities
Kilic, Burcu; Ozan Gulcan, Hayrettin; Yalcin, Mertcan; Aksakal, Fatma; Dimoglo, Anatoli; Fethi Sahin, Mustafa; Songul Dogruer, Deniz
Letters in Drug Design & Discovery 14 (2) (2017159-166
Aptabody-Aptatope Interactions in Aptablotting Assays
Kim, Yang-Hoon; Simranjeet, Singh Sekhon; Um, Hyun-Ju; Shin, Woo-Ri; Lee, Sang-Hee; Min, Jiho; Ahn, Ji-Young
Nanoscale (2017doi
Structural and molecular docking studies of biologically active mercaptopyrimidine Schiff bases
Kirubavathy, S. Jone; Velmurugan, R.; Karvembu, R.; Bhuvanesh, N. S. P.; Enoch, Israel V. M. V.; Selvakumar, P. Mosae; Premnath, D.; Chitra, S.
Journal of Molecular Structure 1127 (2017345-354 doi
Development of photoaffinity derivatives of the antitumor macrolide aplyronine A, a PPI-inducer between actin and tubulin
Kita, Masaki; Yamagishi, Kota; Tsuchiya, Kota; Seguchi, Yu; Nakane, Hiroki; Kigoshi, Hideo
Bioorganic & Medicinal Chemistry (2017doi
Efficiency of different measures for defining the applicability domain of classification models
Klingspohn, Waldemar; Mathea, Miriam; ter Laak, Antonius; Heinrich, Nikolaus; Baumann, Knut
Journal of Cheminformatics 9 (1) (201744 doi
A Dithiol Compound Binds to the Zinc Finger Protein TRAF6 and Suppresses its Ubiquitination
Koga, Ryoko; Radwan, Mohamed O.; Ejima, Tomohiko; Kanemaru, Yosuke; Tateishi, Hiroshi; Ali, Taha F. S.; Ciftci, Halil Ibrahim; Shibata, Yuri; Taguchi, Yuu; Inoue, Jun-ichiro; Otsuka, Masami; Fujita, Mikako
ChemMedChem (2017doi
Kolkman, Marc (Oegstgeest, NL), Hemmingsen Kellett-smith, Anja (Arhus, DK), Mejldal, Rie (Ostbirk, DK), Bott, Richard R. (Burlingame, CA, US), Babe, Lilia Maria (Emerald Hills, CA, US)
2,3-Butandione 2-monoxime inhibits skeletal myosin II by accelerating ATP cleavage
Komatsu, Hideyuki; Koseki, Yuji; Kanno, Takeshi; Aoki, Shunsuke; Kodama, Takao
Biochemical and Biophysical Research Communications (2017doi
QSAR models for predicting the bioactivity of Polo-like Kinase 1 inhibitors
Kong, Yue; Yan, Aixia
Chemometrics and Intelligent Laboratory Systems (2017doi
Semi-synthetic vNAR libraries screened against therapeutic antibodies primarily deliver anti-idiotypic binders
Könning, Doreen; Rhiel, Laura; Empting, Martin; Grzeschik, Julius; Sellmann, Carolin; Schröter, Christian; Zielonka, Stefan; Dickgießer, Stephan; Pirzer, Thomas; Yanakieva, Desislava; Becker, Stefan; Kolmar, Harald
Scientific Reports 7 (20179676 doi
Tetrahydro-2-furanyl-2,4(1H,3H)-pyrimidinedione derivatives as novel antibacterial compounds against Mycobacterium
Koseki, Yuji; Kanetaka, Hironori; Tsunosaki, Joji; Munier-Lehmann, Helene; Aoki, Shunsuke
 6 (1) (201761-69 doi
Around the macrolide – Impact of 3D structure of macrocycles on lipophilicity and cellular accumulation
Koštrun, Sanja; Munic Kos, Vesna; Matanović Škugor, Maja; Palej Jakopović, Ivana; Malnar, Ivica; Dragojević, Snježana; Ralić, Jovica; Alihodžić, Sulejman
European Journal of Medicinal Chemistry (2017doi
Curated human hyperbilirubinemia data and the respective OATP1B1 and 1B3 inhibition predictions
Kotsampasakou, Eleni; Escher, Sylvia E.; Ecker, Gerhard F.
Data in Brief (2017doi
Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity
Kotsampasakou, Eleni; Escher, Sylvia E.; Ecker, Gerhard F.
European Journal of Pharmaceutical Sciences (2017doi
Predicting drug-induced liver injury: the importance of data curation
Kotsampasakou, Eleni; Montanari, Floriane; Ecker, Gerhard F.
Toxicology (2017doi
Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data
Koutsoukas, Alexios; Monaghan, Keith J.; Li, Xiaoli; Huan, Jun
Journal of Cheminformatics 9 (1) (201742 doi
Engineering of the cytochrome P450 monooxygenase system for benzyl maltol hydroxylation
Kozono, Iori; Mihara, Kousuke; Minagawa, Kazuyuki; Hibi, Makoto; Ogawa, Jun
Applied Microbiology and Biotechnology (2017doi
How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1′ Pocket of Thermolysin
Krimmer, Stefan G.; Cramer, Jonathan; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard
Journal of the American Chemical Society (2017doi
Inhibitory Activity of Iron Chelators ATA and DFO on MCF-7 Breast Cancer Cells and Phosphatases PTP1B and SHP2
Kuban-Jankowska, Alicja; Sahu, Kamlesh K.; Gorska-Ponikowska, Magdalena; Tuszynski, Jack A.; Wozniak, Michal
Anticancer Research 37 (9) (20174799-4806
Chemoselective synthesis and biological evaluation of arylated 2-(Trifluoromethyl) quinolines as nucleotide pyrophosphatase (NPPs) inhibitors
Kuhrt, David; Ejaz, Syeda Abida; Afzal, Saira; Khan, Shafi Ullah; Lecka, Joanna; Sévigny, Jean; Ehlers, Peter; Spannenberg, Anke; Iqbal, Jamshed; Langer, Peter
European Journal of Medicinal Chemistry (2017doi
Thermodynamics of an aminoglycoside modifying enzyme with low substrate promiscuity: The aminoglycoside N3 acetyltransferase-VIa
Kumar, Prashasti; Serpersu, Engin H.
Proteins: Structure, Function, and Bioinformatics (2017n/a-n/a doi
Biopharmaceutical Informatics: supporting biologic drug development via molecular modelling and informatics
Kumar, Sandeep; Plotnikov, Nikolay V.; Rouse, Jason C.; Singh, Satish K.
Journal of Pharmacy and Pharmacology (2017doi
Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones
Kurasawa, Osamu; Oguro, Yuya; Miyazaki, Tohru; Homma, Misaki; Mori, Kouji; Iwai, Kenichi; Hara, Hideto; Skene, Robert; Hoffman, Isaac; Ohashi, Akihiro; Yoshida, Sei; Ishikawa, Tomoyasu; Cho, Nobuo
Bioorganic & Medicinal Chemistry (2017doi
Fluorescent silver nanoparticle based highly sensitive immunoassay for early detection of HIV infection
Kurdekar, Aditya Dileep; Chunduri, L. A. Avinash; Chelli, Sai Manohar; Haleyurgirisetty, Mohan Kumar; Bulagonda, Eswarappa Pradeep; Zheng, Jiwen; Hewlett, Indira K.; Kamisetti, Venkataramaniah
RSC Advances 7 (32) (201719863-19877 doi
Crystal structure of human proteasome assembly chaperone PAC4 involved in proteasome formation
Kurimoto, Eiji; Satoh, Tadashi; Ito, Yuri; Ishihara, Eri; Okamoto, Kenta; Yagi-Utsumi, Maho; Tanaka, Keiji; Kato, Koichi
Protein Science (2017n/a-n/a doi
A novel descriptor based on atom-pair properties
Kuroda, Masataka
Journal of Cheminformatics 9 (1) (20171 doi
Utilizing Computational Techniques to Accelerate Discovery in Peanut Allergenicity: A Case Study
L. R. Hollingsworth, IV; Brown, A. M.; Bevan, D. R.
 (20171-4 doi
The Discovery of Benzoxazine Sulfonamide Inhibitors of NaV1.7: Tools that Bridge Efficacy and Target Engagement
La, Daniel S.; Peterson, Emily A.; Bode, Christiane; Boezio, Alessandro A.; Bregman, Howard; Chu-Moyer, Margaret Y.; Coats, James; DiMauro, Erin F.; Dineen, Thomas A.; Du, Bingfan; Gao, Hua; Graceffa, Russell; Gunaydin, Hakan; Guzman-Perez, Angel; Fremeau Jr, Robert; Huang, Xin; Ilch, Christopher; Kornecook, Thomas J.; Kreiman, Charles; Ligutti, Joseph; Jasmine Lin, Min-Hwa; McDermott, Jeff S.; Marx, Isaac; Matson, David J.; McDonough, Stefan I.; Moyer, Bryan D.; Nho Nguyen, Hanh; Taborn, Kristin; Yu, Violeta; Weiss, Matthew M.
Bioorganic & Medicinal Chemistry Letters (2017doi
A Thermostable Alkaliphilic Protein-Disulfide Isomerase from Bacillus subtilis DR8806: Cloning, Expression, Biochemical Characterization and Molecular Dynamics Simulation
Lagzian, Milad; Shahraki, Ali; Besharatian, Mahdiyeh; Asoodeh, Ahmad
International Journal of Biological Macromolecules (2017doi
Development of a potent inhibitor of the Plasmodium proteasome with reduced mammalian toxicity
LaMonte, Gregory M.; Almaliti, Jehad; Bibo-Verdugo, Betsaida; Keller, Lena; Zou, Bing Yu; Yang, Jennifer; Antonova-Koch, Yevgeniya; Orjuela-Sanchez, Pamela; Boyle, Colleen A.; Vigil, Edgar; Wang, Lawrence; Goldgof, Gregory M.; Gerwick, Lena; O'Donoghue, Anthony J.; Winzeler, Elizabeth A.; Gerwick, William H.; Ottilie, Sabine
Journal of Medicinal Chemistry (2017doi
Design, synthesis and biological evaluation of novel coumarin-N-benzyl pyridinium hybrids as multi-target agents for the treatment of Alzheimer's disease
Lan, Jin-Shuai; Ding, Yue; Liu, Yun; Kang, Ping; Hou, Jian-Wei; Zhang, Xin-Yu; Xie, Sai-Sai; Zhang, Tong
European Journal of Medicinal Chemistry (2017doi
Design, synthesis and biological activity of novel donepezil derivatives bearing N-benzyl pyridinium moiety as potent and dual binding site acetylcholinesterase inhibitors
Lan, Jin-Shuai; Zhang, Tong; Liu, Yun; Yang, Jing; Xie, Sai-Sai; Liu, Jing; Miao, Ze-Yang; Ding, Yue
European Journal of Medicinal Chemistry (2017doi
Repurposing Suzuki coupling reagents as a directed fragment library targeting serine hydrolases and related enzymes
Lanier, Marion; Cole, Derek C.; Istratiy, Yelena; Klein, Michael G.; Schwartz, Phillip A.; Tjhen, Richard; Jennings, Andy; Hixon, Mark S.
Journal of Medicinal Chemistry (2017doi
Structural Determinants of the γ-8 TARP Dependent AMPA Receptor Antagonist
Lee, Matthew R.; Gardinier, Kevin M.; Gernert, Douglas L.; Schober, Douglas A.; Wright, Rebecca A.; Wang, He; Qian, Yuewei; Witkin, Jeffrey M.; Nisenbaum, Eric S.; Kato, Akihiko S.
ACS Chemical Neuroscience (2017doi
Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists
Lee, Sehan; Barron, Mace G.
PLOS ONE 12 (1) (2017e0169607 doi
A Novel Fully Human Agonistic Single Chain Fragment Variable Antibody Targeting Death Receptor 5 with Potent Antitumor Activity In Vitro and In Vivo
Lei, Gaoxin; Xu, Menglong; Xu, Zhipan; Gu, Lili; Lu, Chenchen; Bai, Zhengli; Wang, Yue; Zhang, Yongbo; Hu, Huajing; Jiang, Yiwei; Zhao, Wenfeng; Tan, Shuhua
International Journal of Molecular Sciences 18 (10) (2017doi
Structure-based Correlation of Light-induced Histidine Reactivity in A Model Protein
Lei, Ming; Carcelen, Toshiro; Walters, Benjamin Thomas; Zamiri, Camellia; Quan, Cynthia; Hu, Yuzhe; Nishihara, Julie; Yip, Holly; Woon, Nicholas; Zhang, Taylor Yonghua; Kao, Yung-Hsiang; Schoneich, Christian
Analytical Chemistry (2017doi
ADMET Evaluation in Drug Discovery. 17. Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity
Lei, Tailong; Chen, Fu; Liu, Hui; Sun, Huiyong; Kang, Yu; Li, Dan; Li, Youyong; Hou, Tingjun
Molecular Pharmaceutics (2017doi
Computer-Aided Drug Design Approaches to Study Key Therapeutic Targets in Alzheimer’s Disease
Roy, Kunal; Lemos, Agostinho; Melo, Rita; Moreira, Irina S.; Cordeiro, M. Natália D. S.
 (201761-106 doi
Synthesis and Pharmacological Evaluation of novel chromone derivatives as balanced multifunctional agents against Alzheimer's disease
Li, Fan; Wu, Jia-Jia; Wang, Jin; Yang, Xue-Lian; Cai, Pei; Liu, Qiao-Hong; Kong, Ling-Yi; Wang, Xiao-Bing
Bioorganic & Medicinal Chemistry (2017doi
Enhanced catalytic efficiency of nitrilase from Acidovorax facilis 72W and application in bioconversion of 3-cyanopyridine to nicotinic acid
Li, He; Dong, Weiliang; Zhang, Yue; Liu, Kuan; Zhang, Wenming; Zhang, Min; Ma, Jiangfeng; Jiang, Min
Journal of Molecular Catalysis B: Enzymatic (2017doi
Synthesis and bioevaluation of 1-phenyl-pyrazole-4-carboxylic acid derivatives as potent xanthine oxidoreductase inhibitors
Li, Jing; Wu, Fangping; Liu, Xingguo; Zou, Yake; Chen, Huixiong; Li, Zheng; Zhang, Lei
European Journal of Medicinal Chemistry (2017doi
Synthesis and Evaluation of Diphenyl Conjugated Imidazole Derivatives as Potential Glutaminyl Cyclase Inhibitors for Treatment of Alzheimer’s Disease
Li, Manman; Dong, Yao; Yu, Xi; Li, Yue; Zou, Yongdong; Zheng, Yizhi; He, Zhendan; Liu, Zhigang; Quan, Jun-Min; Bu, Xianzhang; Wu, Haiqiang
Journal of Medicinal Chemistry (2017doi
Development of Efficient Docking Strategies and Structure-activity Relationship Study of the c-Met Type II Inhibitors
Li, Ming-Jing; Wu, Guan-Zhao; Kaas, Quentin; Jiang, Tao; Yu, Ri-Lei
Journal of Molecular Graphics and Modelling (2017doi
Azacyclo-indoles and Phenolics from the Flowers of Juglans regia
Li, Qian; Deng, An-Jun; Li, Li; Wu, Lian-Qiu; Ji, Ming; Zhang, Hai-Jing; Li, Zhi-Hong; Ma, Lin; Zhang, Zhi-Hui; Chen, Xiao-Guang; Qin, Hai-Lin
Journal of Natural Products (2017doi
Novel Hsp90 inhibitor platycodin D disrupts Hsp90/Cdc37 complex and enhances the anticancer effect of mTOR inhibitor
Li, Ting; Chen, Xin; Dai, Xiao-Yang; Wei, Bin; Weng, Qin-Jie; Chen, Xiuping; Ouyang, De-Fang; Yan, Ru; Huang, Zhang-Jian; Jiang, Hu-Lin; Zhu, Hong; Lu, Jin-Jian
Toxicology and Applied Pharmacology (2017doi
Comparison of the toxicity of the dyes Sudan II and Sudan IV to catalase
Li, Tong; Hao, Minglu; Pan, Jie; Zong, Wansong; Liu, Rutao
Journal of Biochemical and Molecular Toxicology (2017e21943-n/a doi
LI, Xiaoling (Dublin, CA, US), Tsai, Jerry (Stockton, CA, US), Jasti, Bhaskara Rao (Stockton, CA, US), Joo, Hyun (Stockton, CA, US), Zheng, Yu (Stockton, CA, US), SU, Dan (Fremont, CA, US), Sachdeva, Sameer (Piscataway, NJ, US)
Study of Structure-Active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods
Li, Yang; Wu, Yanbin; Yan, Aixia
Molecular Informatics (2017n/a-n/a doi
Anti-inflammatory effects of Shufengjiedu capsule for upper respiratory infection via the ERK pathway
Li, Yanmei; Chang, Nianwei; Han, Yanqi; Zhou, Mengge; Gao, Jie; Hou, Yuanyuan; Jiang, Min; Zhang, Tiejun; Bai, Gang
Biomedicine & Pharmacotherapy 94 (2017758-766 doi
Discovery of phenylsulfonyl acetic acid derivatives with improved efficacy and safety as potent free fatty acid receptor 1 agonists for the treatment of type 2 diabetes
Li, Zheng; Liu, Chunxia; Xu, Xue; Qiu, Qianqian; Su, Xin; Dai, Yuxuan; Yang, Jianyong; Li, Huilan; Shi, Wei; Liao, Chen; Pan, Miaobo; Huang, Wenlong; Qian, Hai
European Journal of Medicinal Chemistry 138 (2017458-479 doi
DL0410 Ameliorates Memory and Cognitive Impairments Induced by Scopolamine via Increasing Cholinergic Neurotransmission in Mice
Lian, Wenwen; Fang, Jiansong; Xu, Lvjie; Zhou, Wei; Kang, De; Xiong, Wandi; Jia, Hao; Liu, Ai-Lin; Du, Guan-Hua
Molecules 22 (3) (2017doi
Comprehensive Interactions of ACE Inhibitors With Their Receptor by a Support Vector Machine Model and Molecular Docking
Liang, Ya'nan; Qin, Dongya; Zhang, Yonghong; Liu, Wanqian; Liang, Guizhao
Journal of the Chinese Chemical Society (2017n/a-n/a doi
A combinatorial screen of the CLOUD uncovers a synergy targeting the androgen receptor
Licciardello, Marco P.; Ringler, Anna; Markt, Patrick; Klepsch, Freya; Lardeau, Charles-Hugues; Sdelci, Sara; Schirghuber, Erika; Muller, Andre C.; Caldera, Michael; Wagner, Anja; Herzog, Rebecca; Penz, Thomas; Schuster, Michael; Boidol, Bernd; Durnberger, Gerhard; Folkvaljon, Yasin; Stattin, Par; Ivanov, Vladimir; Colinge, Jacques; Bock, Christoph; Kratochwill, Klaus; Menche, Jorg; Bennett, Keiryn L.; Kubicek, Stefan
Nat Chem Biol advance online publication (2017doi
SCRAMBLE’N’GAMBLE: a tool for fast and facile generation of random data for statistical evaluation of QSAR models
Lipiński, Piotr F. J.; Szurmak, Przemysław
Chemical Papers (20171-16 doi
Classification and Lineage Tracing of SH2 Domains Throughout Eukaryotes
Machida, Kazuya; Liu, Bernard A.; Liu, Bernard A.
 (201759-75 doi
Rhodoterpenoids A‒C, Three New Rearranged Triterpenoids from Rhododendron latoucheae by HPLC‒MS‒SPE‒NMR
Liu, Fei; Wang, Ya-Nan; Li, Yong; Ma, Shuang-Gang; Qu, Jing; Liu, Yun-Bao; Niu, Chang-Shan; Tang, Zhong-Hai; Zhang, Tian-Tai; Li, Yu-Huan; Li, Li; Yu, Shi-Shan
Scientific Reports 7 (20177944 doi
Nitric oxide inhibitory daphnane diterpenoids as potential anti-neuroinflammatory agents for AD from the twigs of Trigonostemon thyrsoideus
Liu, Feng; Yang, Xueyuan; Ma, Jun; Yang, Yuling; Xie, Chunfeng; Tuerhong, Muhetaer; Jin, Da-Qing; Xu, Jing; Lee, Dongho; Ohizumi, Yasushi; Guo, Yuanqiang
Bioorganic Chemistry (2017doi
Discovery of potent and selective acetylcholinesterase (AChE) inhibitors: acacetin 7-O-methyl ether Mannich base derivatives synthesised from easy access natural product naringin
Liu, Hao-ran; Men, Xue; Gao, Xiao-hui; Liu, Lin-bo; Fan, Hao-qun; Xia, Xin-hua; Wang, Qiu-an
Natural Product Research (20171-5 doi
Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations
Liu, Kai; Watanabe, Etsurou; Kokubo, Hironori
Journal of Computer-Aided Molecular Design (20171-11 doi
Synthesis and Pharmacological Evaluation of Multi-Functional Homoisoflavonoid Derivatives as Potent Inhibitors of Monoamine Oxidase B and Cholinesterase for the Treatment of Alzheimer's Disease
Liu, Qiao-hong; Wu, Jia-jia; Li, Fan; Cai, Pei; Yang, Xue-lian; Kong, Ling-Yi; Wang, Xiao-bing
MedChemComm (2017doi
Efficient removal and trace determination of chlorophenols from water by mixed hemi/ad-micelle ionic liquid-coated magnetic graphene oxide and adsorption mechanism
Liu, Wei; Zha, Jun; Meng, Xiaoyan; Wu, Jianrong; Sun, Cheng; Qiu, panzi; Fizir, Meriem; He, Hua
Analytical Methods (2017doi
Phillygenin attenuates inflammatory responses and influences glucose metabolic parameters by inhibiting Akt activity
Liu, Wenjuan; Chu, Guangcui; Chang, Nianwei; Ma, Xiaoyao; Jiang, Min; Bai, Gang
RSC Advances 7 (64) (201740418-40426 doi
Interaction rule and mechanism of perfluoroalkyl sulfonates containing different carbon chains with human serum albumin
Liu, Yang; Cao, Zhaozhen; Zong, Wansong; Liu, Rutao
RSC Advances 7 (40) (201724781-24788 doi
Curcumin Activates AMPK Pathway and Regulates Lipid Metabolism in Rats Following Prolonged Clozapine Exposure
Liu, Zhen; Cui, Changmeng; Xu, Pengfei; Dang, Ruili; Cai, Hualin; Liao, Dehua; Yang, Mengqi; Feng, Qingyan; Yan, Xin; Jiang, Pei
Frontiers in Neuroscience 11 (2017558
Design, synthesis and biological evaluation of multifunctional tacrine-curcumin hybrids as new cholinesterase inhibitors with metal ions-chelating and neuroprotective property
Liu, Zhikun; fang, Lei; Zhang, Huan; Gou, Shaohua; Chen, Li
Bioorganic & Medicinal Chemistry (2017doi
Chemical composition, antimicrobial and anti-quorum sensing activities of pummelo peel flavonoid extract
Liu, Zunying; Pan, Yurong; Li, Xiaoshuang; Jie, Jinxin; Zeng, Mingyong
Industrial Crops and Products 109 (2017862-868 doi
Structural basis for the cooperative allosteric activation of the free fatty acid receptor GPR40
Lu, Jun; Byrne, Noel; Wang, John; Bricogne, Gerard; Brown, Frank K.; Chobanian, Harry R.; Colletti, Steven L.; Di Salvo, Jerry; Thomas-Fowlkes, Brande; Guo, Yan; Hall, Dawn L.; Hadix, Jennifer; Hastings, Nicholas B.; Hermes, Jeffrey D.; Ho, Thu; Howard, Andrew D.; Josien, Hubert; Kornienko, Maria; Lumb, Kevin J.; Miller, Michael W.; Patel, Sangita B.; Pio, Barbara; Plummer, Christopher W.; Sherborne, Bradley S.; Sheth, Payal; Souza, Sarah; Tummala, Srivanya; Vonrhein, Clemens; Webb, Maria; Allen, Samantha J.; Johnston, Jennifer M.; Weinglass, Adam B.; Sharma, Sujata; Soisson, Stephen M.
Nat Struct Mol Biol advance online publication (2017doi
Synthesis and cytotoxicity of a novel series of saframycin-ecteinascidin analogs containing tetrahydro-β-carboline moieties
Lu, Xiangran; Pan, Xuan; Yang, Ying; Ji, Ming; Chen, Xiaoguang; Xiao, Zhiyan; Liu, Zhanzhu
European Journal of Medicinal Chemistry 135 (2017260-269 doi
Acteoside and Acyl-Migrated Acteoside, Compounds in Chinese Kudingcha Tea, Inhibit α-Amylase In Vitro
Lu, Yuqin; Zhou, Wenyu; Feng, Yue; Li, Yao; Liu, Ke; Liu, Lizhong; Lin, Dongxu; He, Zhendan; Wu, Xuli
Journal of Medicinal Food (2017doi
Phytochemicals with NO inhibitory effects and interactions with iNOS protein from Trigonostemon howii
Ma, Jun; Yang, Xueyuan; Wang, Peixia; Dong, Bangjian; Su, Guochen; Tuerhong, Muhetaer; Jin, Da-Qing; Xu, Jing; Lee, Dongho; Ohizumi, Yasushi; Lin, Jianping; Guo, Yuanqiang
Bioorganic Chemistry (2017doi
Exploring the Relationship between Nicotinic Acetylcholine Receptor Ligand Size, Efficiency, Efficacy and C-loop Opening
Ma, Qianyun; Tae, Han-Shen; Wu, Guanzhao; Jiang, Tao; Yu, Rilei
Journal of Chemical Information and Modeling (2017doi
Ursolic Acid, A Natural Nutraceutical Agent, Targets Caspase3 and Alleviates Inflammation-Associated Downstream Signal Transduction
Ma, Xiaoyao; Zhang, Yuan; Wang, Zengyong; Shen, Yunbing; Zhang, Man; Nie, Quandeng; Hou, Yuanyuan; Bai, Gang
Molecular Nutrition & Food Research (20171700332-n/a doi
Stabilization of the cyclodecadiene derivative isofuranodiene by silver (I) coordination. Mechanistic and biological aspects
Maggi, F.; Papa, F.; Pucciarelli, S.; Bramucci, M.; Quassinti, L.; Barboni, Luciano; Ben, Diego Dal; Ramadori, A. T.; Graiff, C.; Galassi, R.
Fitoterapia (2017doi
Mixed ligand complexes of the novel nanoferrocene based Schiff base ligand (HL): Synthesis, spectroscopic characterization, MOE studies and antimicrobial/anticancer activities
Mahmoud, W. H.; Mahmoud, N. F.; Mohamed, Gehad G.
Journal of Organometallic Chemistry (2017doi
Spectroscopic characterization, thermal, antimicrobial and molecular docking studies on nano-size mixed ligand complexes based on sudan III azodye and 1,10-phenanthroline
Mahmoud, Walaa H.; Mohamed, Gehad G.; Mohamedin, Sabrine Y. A.
Journal of Thermal Analysis and Calorimetry (2017doi
Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets
Maia, Eduardo Habib Bechelane; Campos, Vinícius Alves; dos Reis Santos, Bianca; Costa, Marina Santos; Lima, Iann Gabriel; Greco, Sandro J.; Ribeiro, Rosy I. M. A.; Munayer, Felipe M.; da Silva, Alisson Marques; Taranto, Alex Gutterres
Journal of Molecular Modeling 23 (1) (201726 doi
Insight into the 3D structure and substrate specificity of previously uncharacterized GNAT superfamily acetyltransferases from pathogenic bacteria
Majorek, Karolina A.; Osinski, Tomasz; Tran, David T.; Revilla, Alina; Anderson, Wayne F.; Minor, Wladek; Kuhn, Misty L.
Biochimica et Biophysica Acta (BBA) 1865 (1) (201755-64 doi
Design, synthesis and biological evaluation of 7-(aryl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline derivatives as potential Hsp90 inhibitors and anticancer agents
Malayeri, Sina Omid; Abnous, Khalil; Arab, Atefeh; Akaberi, Maryam; Mehri, Soghra; Zarghi, Afshin; Ghodsi, Razieh
Bioorganic & Medicinal Chemistry (2017doi
β-Lactam analogues of combretastatin A-4 prevent metabolic inactivation by glucuronidation in chemoresistant HT-29 colon cancer cells
Malebari, Azizah M.; Greene, Lisa M.; Nathwani, Seema M.; Fayne, Darren; O'Boyle, Niamh M.; Wang, Shu; Twamley, Brendan; Zisterer, Daniela M.; Meegan, Mary J.
European Journal of Medicinal Chemistry (2017doi
Novel Quinuclidinone Derivatives Induced Apoptosis in Human Breast Cancer via Targeting P53
Malki, Ahmed; Elbayaa, Rasha Y.; Ali, Omnia; Sultan, Ahmed; Youssef, Amal M.
Bioorganic Chemistry (2017doi
Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies
Mandal, Suman Kumar; Saha, Pinaki; Munshi, Parthapratim; Sukumar, N.
Structural Chemistry (2017doi
Computational Modeling of Gamma-Secretase Inhibitors as Anti-Alzheimer Agents
Roy, Kunal; Manoharan, Prabu; Ghoshal, Nanda
 (2017283-303 doi
Fragment-based virtual screening approach and molecular dynamics simulation studies for identification of BACE1 inhibitor leads
Manoharan, Prabu; Ghoshal, Nanda
Journal of Biomolecular Structure and Dynamics (20171-15 doi
Characterization of the interaction of glycyrrhizin and glycyrrhetinic acid with bovine serum albumin by spectrophotometric-gradient flow injection titration technique and molecular modeling simulations
Manouchehri, Firouzeh; Izadmanesh, Yahya; Ghasemi, Jahan B.
International Journal of Biological Macromolecules (2017doi
Antibody H3 Structure Prediction
Marks, C.; Deane, C. M.
Computational and Structural Biotechnology Journal (2017doi
Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist
Marmolejo-Valencia, A. F.; Martínez-Mayorga, K.
Journal of Computer-Aided Molecular Design (20171-16 doi
Peppermint and Its Functionality: A Review
Masomeh, L; Narges, M; Hassan, R; Hadi, A
Archives of Clinical Microbiology 8 (201754
Vitamin D Affects Neuronal Peptides in Neurodegenerative Disease: Differences of V-D2 and V-D3 for Affinity to Amyloid-β and Scrapie Prion Protein In Vitro
Gowder, Sivakumar; Matsunaga, Yoichi; Suenaga, Midori; Takahashi, Hironobu; Furuta, Akiko
 (2017Ch. 05
Development of a New Structural Class of Broadly Acting HCV Non-Nucleoside Inhibitors Leading to the Discovery of MK-8876
McComas, Casey C.; Palani, Anandan; Chang, Wei; Holloway, M. Katharine; Lesburg, Charles A.; Li, Peng; Liverton, Nigel; Meinke, Peter T.; Olsen, David B.; Peng, Xuanjia; Soll, Richard M.; Ummat, Ajay; Wu, Jie; Wu, Jin; Zorn, Nicolas; Ludmerer, Steven W.
ChemMedChem (2017doi
Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors
McCoull, William; Abrams, Roman D.; Anderson, Erica; Blades, Kevin; Barton, Peter; Box, Matthew; Burgess, Jonathan; Byth, Kate; Cao, Qing; Chuaqui, Claudio; Carbajo, Rodrigo J.; Cheung, Tony; Code, Erin; Ferguson, Andrew D.; Fillery, Shaun; Fuller, Nathan O.; Gangl, Eric; Gao, Ning; Grist, Matthew; Hargreaves, David; Howard, Martin R.; Hu, Jun; Kemmitt, Paul D.; Nelson, Jennifer E.; O’Connell, Nichole; Prince, D. Bryan; Raubo, Piotr; Rawlins, Philip B.; Robb, Graeme R.; Shi, Junjie; Waring, Michael J.; Whittaker, David; Wylot, Marta; Zhu, Xiahui
Journal of Medicinal Chemistry (2017doi
Mcmaster, Christopher (Halifax, CA)
Isatindigodiphindoside, an alkaloid glycoside with a new diphenylpropylindole skeleton from the root of Isatis indigotica
Meng, Ling-Jie; Guo, Qing-Lan; Zhu, Cheng-Gen; Xu, Cheng-Bo; Shi, Jian-Gong
Chinese Chemical Letters (2017doi
Indole alkaloid sulfonic acids from an aqueous extract of Isatis indigotica roots and their antiviral activity
Meng, Lingjie; Guo, Qinglan; Liu, Yufeng; Chen, Minghua; Li, Yuhuan; Jiang, Jiandong; Shi, Jiangong
Acta Pharmaceutica Sinica B (2017doi
Correlation between calculated molecular descriptors of excipient amino acids and experimentally observed thermal stability of lysozyme
Meng-Lund, Helena; Friis, Natascha; van de Weert, Marco; Rantanen, Jukka; Poso, Antti; Grohganz, Holger; Jorgensen, Lene
International Journal of Pharmaceutics (2017doi
Novel Bipharmacophoric Inhibitors of the Cholinesterases with Affinity to the Muscarinic Receptors M1 and M2
Messerer, Regina; Dallanoce, Clelia; Matera, Carlo; Wehle, Sarah; Flammini, Lisa; Chirinda, Brian; Bock, Andreas; Irmen, Matthias; Trankle, Christian; Barocelli, Elisabetta; Decker, Michael; Sotriffer, Christophe; De Amici, Marco; Holzgrabe, Ulrike
MedChemComm (2017doi
Fluorocarbons Enhance Intracellular Delivery of Short
Metelev, Valeriy; Zhang, Surong; Zheng, Shaokuan; Kumar, Anand T N; Bogdanov Jr, Alexei
Theranostics 7 (13) (20173354-3368 doi
Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures
Meyder, Agnes; Nittinger, Eva; Lange, Gudrun; Klein, Robert; Rarey, Matthias
Journal of Chemical Information and Modeling (2017doi
Synthesis, alkaline phosphatase inhibition studies and molecular docking of novel derivatives of 4-quinolones
Miliutina, Mariia; Ejaz, Syeda Abida; Khan, Shafi Ullah; Iaroshenko, Viktor O.; Villinger, Alexander; Iqbal, Jamshed; Langer, Peter
European Journal of Medicinal Chemistry 126 (2017408-420 doi
Dissecting the Specificity of Adenosyl Sulfamate Inhibitors Targeting the Ubiquitin-Activating Enzyme
Misra, Mohit; Kuhn, Maximilian; Löbel, Mark; An, Heeseon; Statsyuk, Alexander V.; Sotriffer, Christoph; Schindelin, Hermann
Structure (2017doi
Melatonin charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Molecular structure, DFT studies, thermal analyses, evaluation of biological activity and utility for determination of melatonin in pure and dosage forms
Mohamed, Gehad G.; Hamed, Maher M.; Zaki, Nadia G.; Abdou, Mohamed M.; Mohamed, Marwa El-Badry; Abdallah, Abanoub M.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2017doi
Design, synthesis, docking studies and biological evaluation of novel chalcone derivatives as potential histone deacetylase inhibitors
Mohamed, Mamdouh F. A.; Shaykoon, Montaser Sh A.; Abdelrahman, Mostafa H.; Elsadek, Bakheet E. M.; Aboraia, Ahmed S.; Abuo-Rahma, Gamal El-Din A. A.
Bioorganic Chemistry (2017doi
Synthesis, antitumor evaluation and molecular modeling study of
Mohameda, Ahmed AB; Badriab, Farid A; Maaroufa, Azza R; Abdel-Aziza, Naglaa I; ElSendunyc, Fardous; Abdel-Aziza, Alaa AM; Bayomia, Said M
Journal of Applied Pharmaceutical Science 7 (2017206-214 doi
Energy Harvesting in Nanonetworks
Suzuki, Junichi; Nakano, Tadashi; Moore, Michael John; Mohrehkesh, Shahram; Weigle, Michele C.; Das, Sajal K.
 (2017319-347 doi
Mechanisms Responsible for ω-Pore Currents in Cav Calcium Channel Voltage-Sensing Domains
Monteleone, Stefania; Lieb, Andreas; Pinggera, Alexandra; Negro, Giulia; Fuchs, Julian E.; Hofer, Florian; Striessnig, Jörg; Tuluc, Petronel; Liedl, Klaus R.
Biophysical Journal 113 (7) (20171485-1495 doi
Recombinant plant-derived human IgE glycoproteomics
Montero-Morales, Laura; Maresch, Daniel; Castilho, Alexandra; Turupcu, Aysegül; Ilieva, Kristina; Crescioli, Silvia; Karagiannis, Sophia; Lupinek, Christian; Oostenbrink, Chris; Altmann, Friedrich; Steinkellner, Herta
Journal of Proteomics (2017doi
Oligomeric State and Thermal Stability of Apo- and Holo- Human Ornithine δ-Aminotransferase
Montioli, Riccardo; Zamparelli, Carlotta; Borri Voltattorni, Carla; Cellini, Barbara
The Protein Journal (20171-12 doi
Classification of Carcinogenic and Mutagenic Properties Using Machine Learning Method
Moorthy, N. S. Hari Narayana; Kumar, Surendra; Poongavanam, Vasanthanathan
Computational Toxicology (2017doi
Discovery of Key Physicochemical, Structural, and Spatial Properties of RNA-targeted Bioactive Ligands
Morgan, Brittany S.; Forte, Jordan E.; Culver, Rebecca N.; Zhang, Yuqi; Hargrove, Amanda E.
Angewandte Chemie International Edition (2017doi
Gilteritinib, a FLT3/AXL inhibitor, shows antileukemic activity in mouse models of FLT3 mutated acute myeloid leukemia
Mori, Masamichi; Kaneko, Naoki; Ueno, Yoko; Yamada, Masaki; Tanaka, Ruriko; Saito, Rika; Shimada, Itsuro; Mori, Kenichi; Kuromitsu, Sadao
Investigational New Drugs (20171-10 doi
Synthesis, Molecular Modeling and Anticancer Activity of New Coumarin Containing Compounds
Morsy, Shaimaa A.; Farahat, Abdelbasset A.; Nasr, Magda N. A.; Tantawy, Atif S.
Saudi Pharmaceutical Journal (2017doi
Using affinity capillary electrophoresis and computational models for binding studies of heparinoids with p-selectin and other proteins
Mozafari, Mona; Balasupramaniam, Shantheya; Preu, Lutz; El Deeb, Sami; Reiter, Christian G.; Wätzig, Hermann
ELECTROPHORESIS (2017n/a-n/a doi
Synthesis, crystal structure, DNA binding and molecular docking studies of zinc(II) carboxylates
Muhammad, Niaz; Ikram, Muhammad; Wadood, Abdul; Rehman, Sadia; Shujah, Shaukat; Erum; Ghufran, Mehreen; Rahim, Shahnaz; Shah, Muzamil; Schulzke, Carola
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2017doi
Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors
Mukherjee, Prasenjit; Bentzien, Joerg; Bosanac, Todd; Mao, Wang; Burke, Michael; Muegge, Ingo
Journal of Chemical Information and Modeling (2017doi
Molecular docking simulations and GRID-independent molecular descriptor (GRIND) analysis to probe stereoselective interactions of CYP3A4 inhibitors
Mukhtar, Sadia; Sajid Kiani, Yusra; Jabeen, Ishrat
Medicinal Chemistry Research (20171-14 doi
Enhanced immunostimulatory activity of in silico discovered agonists of Toll-like receptor 2 (TLR2)
Murgueitio, M. S.; Ebner, S.; Hörtnagl, P.; Rakers, C.; Bruckner, R.; Henneke, P.; Wolber, G.; Santos-Sierra, S.
Biochimica et Biophysica Acta (BBA) (2017doi
Identification of a heterozygous p.Gly568Val missense mutation in the TRPV3 gene in a Japanese patient with Olmsted syndrome: In silico analysis of TRPV3
Nagai, Hiroshi; Takaoka, Yutaka; Sugano, Aki; Nakamachi, Yuji; Kawano, Seiji; Nishigori, Chikako
The Journal of Dermatology (2017n/a-n/a doi
A Continuous Intestinal Absorption Model Based on the Convection-Diffusion Equation
Nagar, Swati; Korzekwa, Richard C.; Korzekwa, Ken
Molecular Pharmaceutics (2017doi
Application of Computer Modeling to Drug Discovery: Case Study of PRK1 Kinase Inhibitors as Potential Drugs in Prostate Cancer Treatment
Latosinska, Jolanta Natalia; Latosinska, Magdalena; Najjar, Abdulkarim; Ntie-Kang, Fidele; Sippl, Wolfgang
 (2017Ch. 02 doi
An Interaction-Based Approach for Affinity Prediction between Antigen Peptide and Human Leucocyte Antigen Using COMBINE Analysis
Nakamura, Shinya; Ohmura, Rie; Nakanishi, Isao
Chem-Bio Informatics Journal 17 (201793-102
Computational Study on the Comparative
Nakamura, Shinya; Shimada, Kazuko; Tanabe, Genzoh; Muraoka, Osamu; Nakanishi, Isao
Open Journal of Medicinal Chemistry 7 (201719-28 doi
Integrating Molecular Networking and Biological Assays To Target the Isolation of a Cytotoxic Cyclic Octapeptide, Samoamide A, from an American Samoan Marine Cyanobacterium
Naman, C. Benjamin; Rattan, Ramandeep; Nikoulina, Svetlana E.; Lee, John; Miller, Bailey W.; Moss, Nathan A.; Armstrong, Lorene; Boudreau, Paul D.; Debonsi, Hosana M.; Valeriote, Frederick A.; Dorrestein, Pieter C.; Gerwick, William H.
Journal of Natural Products (2017doi
Homology Model of the Human tRNA Splicing Ligase RtcB
Nandy, Argha; Saenz-Mendez, Patricia; Gorman, Adrienne M.; Samali, Afshin; Eriksson, Leif A.
Proteins: Structure, Function, and Bioinformatics (2017n/a-n/a doi
Novel Insights into the Transport Mechanism of the human amino acid transporter LAT1 (SLC7A5). Probing critical residues for substrate translocation
Napolitano, Lara; Galluccio, Michele; Scalise, Mariafrancesca; Parravicini, Chiara; Palazzolo, Luca; Eberini, Ivano; Indiveri, Cesare
Biochimica et Biophysica Acta (BBA) (2017doi
Potent inhibitors of human LAT1 (SLC7A5) transporter based on dithiazole and dithiazine compounds for development of anticancer drugs
Napolitano, Lara; Scalise, Mariafrancesca; Koyioni, Maria; Koutentis, Panayotis; Catto, Marco; Eberini, Ivano; Parravicini, Chiara; Palazzolo, Luca; Pisani, Leonardo; Galluccio, Michele; Console, Lara; Carotti, Angelo; Indiveri, Cesare
Biochemical Pharmacology doi
Molecular interaction study of commercial cyclic peptides and MERS-COV papain-like protease as novel drug candidate for MERS-COV
Nasution, M. A. F.; Azzuhdi, M. G.; Tambunan, U. S. F.
AIP Conference Proceedings 1862 (1) (2017030078 doi
Virtual screening of commercial cyclic peptides as NS2B-NS3
Nasution, M.A.F.; Aini, R.N.; Tambunan, U.S.F.
IOP Conf. Series: Materials Science and Engineering 188 (2017012017 doi
Reconstitution of vanadium haloperoxidase's catalytic activity by boric acid
Natalio, Filipe; Wiese, Stefanie; Brandt, Wolfgang; Wessjohann, Ludger
Chemistry – A European Journal (2017n/a-n/a doi
A novel prediction approach for antimalarial activities of Trimethoprim, Pyrimethamine, and Cycloguanil analogues using extremely randomized trees
Nattee, Cholwich; Khamsemanan, Nirattaya; Lawtrakul, Luckhana; Toochinda, Pisanu; Hannongbua, Supa
Journal of Molecular Graphics and Modelling 71 (201713-27 doi
Aldehyde dehydrogenase 2 activation and coevolution of its εPKC-mediated phosphorylation sites
Nene, Aishwarya; Chen, Che-Hong; Disatnik, Marie-Hélène; Cruz, Leslie; Mochly-Rosen, Daria
Journal of Biomedical Science 24 (1) (20173 doi
Broad-spectrum non-nucleoside inhibitors for caliciviruses
Netzler, Natalie E.; Enosi Tuipulotu, Daniel; Eltahla, Auda A.; Lun, Jennifer H.; Ferla, Salvatore; Brancale, Andrea; Urakova, Nadya; Frese, Michael; Strive, Tanja; Mackenzie, Jason M.; White, Peter A.
Antiviral Research (2017doi
Quinoliniumolate and 2H-1,2,3-Triazole Derivatives from the Stems of Paramignya trimera and Their α-Glucosidase Inhibitory Activities: In Vitro and in Silico Studies
Nguyen, Nhan T.; Dang, Phu H.; Vu, Ngoc X. T.; Le, Tho H.; Nguyen, Mai T. T.
Journal of Natural Products (2017doi
Unsaturated fatty acyl recognition by Frizzled receptors mediates dimerization upon Wnt ligand binding
Nile, Aaron H.; Mukund, Susmith; Stanger, Karen; Wang, Weiru; Hannoush, Rami N.
Proceedings of the National Academy of Sciences (2017doi
A review of quantitative structure-property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps
Nolte, Tom M.; Ragas, Ad M. J.
Environmental Science: Processes & Impacts (2017doi
High-accuracy modeling of antibody structures by a search for minimum-energy recombination of backbone fragments
Norn, Christoffer H.; Lapidoth, Gideon; Fleishman, Sarel J.
Proteins: Structure, Function, and Bioinformatics 85 (1) (201730-38 doi
Design and Synthesis of Novel Pyrazole-Substituted
Nossier, Eman S; Fahmy, Hoda H; Khalifa, Nagy M; El-Eraky, Wafaa I; Baset, Marawan A
Molecules 22 (2017512-527 doi
Experimental and In-Silico Investigation of Anti-Microbial Activity of 1-Chloro-2-Isocyanatoethane Derivatives of Thiomorpholine, Piperazine and Morpholine
Nwuche, Charles O.; Ujam, Oguejiofo T.; Ibezim, Akachukwu; Ujam, Ifeoma B.
PLOS ONE 12 (1) (2017e0170150 doi
Synthesis, characterization, antimicrobial screening and in silico studies of Schiff bases derived from trans-para-methoxycinnamaldehyde
Obasi, N. L.; Kaior, G. U.; Ibezim, A.; Ochonogor, Alfred E.; Rhyman, Lydia; Uahengo, Veikko; Lutter, Michael; Jurkschat, Klaus; Ramasami, Ponnadurai
Journal of Molecular Structure 1149 (20178-16 doi
Incorporation of a Biguanide Scaffold Enhances Drug Uptake by Organic Cation Transporters 1 and 2
Obianom, Obinna N.; Coutinho, Ana L.; Yang, Wei; Yang, Hong; Xue, Fengtian; Shu, Yan
Molecular Pharmaceutics (2017doi
Palmitoylation of cysteine 415 of CB1 receptor affects ligand-stimulated internalization and selective interaction with membrane cholesterol and caveolin 1
Oddi, Sergio; Stepniewski, Tomasz Maciej; Totaro, Antonio; Selent, Jana; Scipioni, Lucia; Dufrusine, Beatrice; Fezza, Filomena; Dainese, Enrico; Maccarrone, Mauro
Biochimica et Biophysica Acta (BBA) (2017doi
Funiculosin variants and phosphorylated derivatives promote innate immune responses via the Toll-like receptor 4/myeloid differentiation factor-2 complex
Okamoto, Naoki; Mizote, Keisuke; Honda, Hiroe; Saeki, Akinori; Watanabe, Yasuharu; Yamaguchi-Miyamoto, Tomomi; Fukui, Ryutaro; Tanimura, Natsuko; Motoi, Yuji; Akashi-Takamura, Sachiko; Kato, Tatsuhisa; Fujishita, Shigeto; Kimura, Takahito; Ohto, Umeharu; Shimizu, Toshiyuki; Hirokawa, Takatsugu; Miyake, Kensuke; Fukase, Koichi; Fujimoto, Yukari; Nagai, Yoshinori; Takatsu, Kiyoshi
Journal of Biological Chemistry (2017doi
Alternative Formation of Red-Shifted Channelrhodopsins: Noncovalent Incorporation with Retinal-Based Enamine-Type Schiff Bases and Mutated Channelopsin
Okitsu, Takashi; Matsuyama, Take; Yamashita, Takahiro; Ishizuka, Toru; Yawo, Hiromu; Imamoto, Yasushi; Shichida, Yoshinori; Wada, Akimori
Chemical and Pharmaceutical Bulletin 65 (4) (2017356-358 doi
Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors
Olazarán, Fabian E.; García-Pérez, Carlos A.; Bandyopadhyay, Debasish; Balderas-Rentería, Isaias; Reyes-Figueroa, Angel D.; Henschke, Lars; Rivera, Gildardo
Journal of Molecular Modeling 23 (3) (201785 doi
Cheminformatic characterization of natural products from Panama
Olmedo, Dionisio A.; González-Medina, Mariana; Gupta, Mahabir P.; Medina-Franco, José L.
Molecular Diversity (2017doi
Design, facile synthesis and anthelmintic activity of new O-substituted 6-methoxybenzothiazole-2-carbamates. Part II[dagger]
Omar, A. Mohsen M. E.; Aboulwafa, Omaima M.; Issa, Doaa A. E.; El-Shoukrofy, Mai S. M.; Amr, May E.; El-Ashmawy, Ibrahim M.
MedChemComm (2017doi
Structural and stereochemical elucidation of new hygrophorones from Hygrophorus abieticola (basidiomycetes)
Otto, Alexander; Porzel, Andrea; Westermann, Bernhard; Brandt, Wolfgang; Wessjohann, Ludger; Arnold, Norbert
Tetrahedron (2017doi
Diversity selection, screening and quantitative structure–activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody
Oyetayo, Olubukayo-Opeyemi; Méndez-Lucio, Oscar; Bender, Andreas; Kiefer, Hans
European Journal of Pharmaceutical Sciences 97 (2017151-157 doi
Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling
Oyetayo, Olubukayo-Opeyemi; Méndez-Lucio, Oscar; Bender, Andreas; Kiefer, Hans
International Journal of Pharmaceutics (2017doi
Novel multi-targeted agents for Alzheimer's disease: Synthesis, biological evaluation, and molecular modeling of novel 2-[4-(4-substitutedpiperazin-1-yl)phenyl]benzimidazoles
Ozadali-Sari, Keriman; Tüylü Küçükkılınç, Tuba; Ayazgok, Beyza; Balkan, Ayla; Unsal-Tan, Oya
Bioorganic Chemistry 72 (2017208-214 doi
Synthesis and in vitro evaluation of zerumbone pendant derivatives: Potent candidates for anti-diabetic and anti-proliferative activities
P, Dhanya B.; Gopalan, Greeshma; T. R, Reshmitha; Saranya, Jayaram; P, Sharathna; I.G, Shibi; P, Nisha; K. V, Radhakrishnan
New Journal of Chemistry (2017doi
The compound (3-{5-[(2,5-dimethoxyphenyl)amino]-1,3,4-thiadiazolidin-2-yl}-5,8-methoxy-2H-chromen-2-one) inhibits the prion protein conversion from PrPC to PrPSc with lower IC50 in ScN2a cells
Pagadala, Nataraj S.; Bjorndahl, Trent C.; Joyce, Michael; Wishart, David S.; Syed, Khajamohiddin; Landi, Abdolamir
Bioorganic & Medicinal Chemistry (2017doi
Chemoselective fluorination and chemoinformatic analysis of griseofulvin: natural vs fluorinated fungal metabolites
Paguigan, Noemi D.; Al-Huniti, Mohammed; Raja, Huzefa A.; Czarnecki, Austin; Burdette, Joanna E.; González-Medina, Mariana; Medina-Franco, José L.; Polyak, Stephen J.; Pearce, Cedric J.; Croatt, Mitchell P.; Oberlies, Nicholas H.
Bioorganic & Medicinal Chemistry (2017doi
Mefloquine inhibits voltage dependent Nav1.4 channel by overlapping the local anaesthetic binding site
Paiz-Candia, Bertin; Islas, Angel A.; Sánchez-Solano, Alfredo; Mancilla-Simbro, Claudia; Scior, Thomas; Millan-PerezPeña, Lourdes; Salinas-Stefanon, Eduardo M.
European Journal of Pharmacology 796 (2017215-223 doi
Click Chemistry-Mediated Synthesis of Selective Melanocortin Receptor-4 Agonists
Palmer, Daniel; Gonçalves, Juliana Pereira Lopes; Hansen, Louise Valentin; Wu, Boqian; Hald, Helle; Schoffelen, Sanne; Diness, Frederik; Le Quement, Sebastian Thordal; Nielsen, Thomas E.; Meldal, Morten
Journal of Medicinal Chemistry (2017doi
QSAR modeling and in silico design of small-molecule inhibitors targeting the interaction between E3 ligase VHL and HIF-1 $$\alpha $$ α
Pan, Jing; Zhang, Yanmin; Ran, Ting; Xu, Anyang; Qiao, Xin; Yin, Lingfeng; Zhou, Weineng; Zhu, Lu; Zhao, Junnan; Lu, Tao; Chen, Yadong; Jiang, Yulei
Molecular Diversity (2017doi
PxAPN5 serves as a functional receptor of Cry2Ab in Plutella xylostella (L.) and its binding domain analysis
Pan, Zhi-Zhen; Xu, Lian; Liu, Bo; Zhang, Jing; Chen, Zheng; Chen, Qing-Xi; Zhu, Yu-Jing
International Journal of Biological Macromolecules (2017doi
The β1’-β2’ motif of the RNase H domain of HIV-1 RT is responsible for conferring open conformation to p66 subunit by displacing the connection domain from the polymerase cleft
Pandey, Ashutosh K.; Dixit, Updesh; Kholodovych, Vladyslav; Comollo, Thomas W.; Pandey, Virendra N.
Biochemistry (2017doi
A C-terminal Tail Region in the Rous Sarcoma Virus Integrase Provides High Plasticity of Functional Integrase Oligomerization during Intasome Assembly
Pandey, Krishan K.; Bera, Sibes; Shi, Ke; Aihara, Hideki; Grandgenett, Duane P.
Journal of Biological Chemistry (2017doi
miRNases: Novel peptide-oligonucleotide bioconjugates that silence miR-21 in lymphosarcoma cells
Patutina, Olga A.; Bichenkova, Elena V.; Miroshnichenko, Svetlana K.; Mironova, Nadezhda L.; Trivoluzzi, Linda T.; Burusco, Kepa K.; Bryce, Richard A.; Vlassov, Valentin V.; Zenkova, Marina A.
Biomaterials (2017doi
Payne, Mark S. (Wilmington, DE, US), Brun, Yefim (Wilmington, DE, US), Bott, Richard R. (Burlingame, CA, US)
Payne, Mark S. (WILMINGTON, DE, US), Brun, Yefim (WILMINGTON, DE, US), Bott, Richard R. (Burlingame, CA, US)
Plant organellar DNA primase-helicase synthesizes RNA primers for organellar DNA polymerases using a unique recognition sequence
Peralta-Castro, Antolin; Baruch-Torres, Noe; Brieba, Luis G
Nucleic Acids Research (2017doi
Evaluation of Acridine Orange Derivatives as DNA-Targeted Radiopharmaceuticals for Auger Therapy: Influence of the Radionuclide and Distance to DNA
Pereira, Edgar; do Quental, Letícia; Palma, Elisa; Oliveira, Maria Cristina; Mendes, Filipa; Raposinho, Paula; Correia, Isabel; Lavrado, João; Di Maria, Salvatore; Belchior, Ana; Vaz, Pedro; Santos, Isabel; Paulo, António
Scientific Reports 7 (201742544 doi
Systematic investigation and molecular modelling of complexation between several groups of flavonoids and HP-β-cyclodextrins
Pérez-Abril, Maravillas; Lucas-Abellán, Carmen; Castillo-Sánchez, Julián; Pérez-Sánchez, Horacio; Cerón-Carrasco, José P.; Fortea, Isabel; Gabaldón, José A.; Núñez-Delicado, Estrella
Journal of Functional Foods 36 (2017122-131 doi
Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor
Pérez-Benito, Laura; Doornbos, Maarten L. J.; Cordomí, Arnau; Peeters, Luc; Lavreysen, Hilde; Pardo, Leonardo; Tresadern, Gary
Structure 25 (7) (20171153-1162.e4 doi
Fuzzy clustering as rational partition method for QSAR
Pérez-Garrido, Alfonso; Girón-Rodríguez, Francisco; Bueno-Crespo, Andrés; Soto, Jesús; Pérez-Sánchez, Horacio; Helguera, Aliuska Morales
Chemometrics and Intelligent Laboratory Systems (2017doi
Frizzled-5: a high affinity receptor for secreted frizzled-related protein-2 activation of nuclear factor of activated T-cells c3 signaling to promote angiogenesis
Peterson, Yuri K.; Nasarre, Patrick; Bonilla, Ingrid V.; Hilliard, Eleanor; Samples, Jennifer; Morinelli, Thomas A.; Hill, Elizabeth G.; Klauber-DeMore, Nancy
Angiogenesis (2017doi
Rational Design of Membrane-Pore-Forming Peptides
Pillong, Max; Hiss, Jan A.; Schneider, Petra; Lin, Yen-Chu; Posselt, Gernot; Pfeiffer, Bernhard; Blatter, Markus; Müller, Alex T.; Bachler, Simon; Neuhaus, Claudia S.; Dittrich, Petra S.; Altmann, Karl-Heinz; Wessler, Silja; Schneider, Gisbert
Small (2017doi
Quantifying Risks of Asparagine Deamidation and Aspartate Isomerization in Biopharmaceuticals by Computing Reaction Free Energy Surfaces
Plotnikov, Nikolay V.; Singh, Satish Kumar; Rouse, Jason C.; Kumar, Sandeep
The Journal of Physical Chemistry B (2017doi
Imidazo[1,2-a]pyrazin-8-amine core for the design of new adenosine receptor antagonists: Structural exploration to target the A3 and A2A subtypes
Poli, Daniela; Falsini, Matteo; Varano, Flavia; Betti, Marco; Varani, Katia; Vincenzi, Fabrizio; Pugliese, Anna Maria; Pedata, Felicita; Dal Ben, Diego; Thomas, Ajiroghene; Palchetti, Ilaria; Bettazzi, Francesca; Catarzi, Daniela; Colotta, Vittoria
European Journal of Medicinal Chemistry 125 (2017611-628 doi
Optimization of production conditions and 3D-structure modeling of novel antibacterial peptide of lantibiotic family
Polyudova, T. V.; Lemkina, L. M.; Likhatskaya, G. N.; Korobov, V. P.
Applied Biochemistry and Microbiology 53 (1) (201740-46 doi
Structural and functional characterization of the triticale (x Triticosecale Wittm.) phytocystatin TrcC-8 and its dimerization-dependent inhibitory activity
Prabucka, Beata; Mielecki, Marcin; Chojnacka, Magdalena; Bielawski, Wiesław; Czarnocki-Cieciura, Mariusz; Orzechowski, Sławomir
Phytochemistry 142 (20171-10 doi
A systematic evaluation of analogs and automated read-across prediction of estrogenicity: A case study using hindered phenols
Pradeep, Prachi; Mansouri, Kamel; Patlewicz, Grace; Judson, Richard
Computational Toxicology (2017doi
Monomeric Polyglutamine Structures that Evolve into Fibrils
Punihaole, David; Jakubek, Ryan S.; Workman, Riley James; Marbella, Lauren E.; Campbell, Patricia; Madura, Jeffry D.; Asher, Sanford A.
The Journal of Physical Chemistry B (2017doi
L-type amino acid transporter 1 utilizing prodrugs: How to achieve effective brain delivery and low systemic exposure of drugs
Puris, Elena; Gynther, Mikko; Huttunen, Johanna; Petsalo, Aleksanteri; Huttunen, Kristiina M.
Journal of Controlled Release 261 (201793-104 doi
QSAR studies of the Bioactivity of Hepatitis C Virus (HCV) NS3/4A Protease Inhibitors by Multiple Linear Regression (MLR) and Support Vector Machine (SVM)
Qin, Zijian; Wang, Maolin; Yan, Aixia
Bioorganic & Medicinal Chemistry Letters (2017doi
Synthesis and biological evaluation of dihydropyrano-[2,3-c]pyrazoles as a new class of PPARγ partial agonists
Qvortrup, Katrine; Jensen, Jakob F.; Sørensen, Mikael S.; Kouskoumvekaki, Irene; Petersen, Rasmus K.; Taboureau, Olivier; Kristiansen, Karsten; Nielsen, Thomas E.
PLOS ONE 12 (2) (2017e0162642 doi
Molecular recognition of agonists and antagonists by the nucleotide-activated G protein-coupled P2Y2 receptor
Rafehi, Muhammad; Neumann, Alexander; Baqi, Younis; Malik, Enas M.; Wiese, Michael; Namasivayam, Vigneshwaran; Müller, Christa E.
Journal of Medicinal Chemistry (2017doi
Facile synthesis, biological evaluation and molecular docking studies of novel substituted azole derivatives
Rafiq, Muhammad; Saleem, Muhammad; Jabeen, Farukh; Hanif, Muhammad; Seo, Sung-Yum; Kang, Sung Kwon; Lee, Ki Hwan
Journal of Molecular Structure 1138 (2017177-191 doi
Design, synthesis and anticancer activity of new monastrol analogues bearing 1,3,4-oxadiazole moiety
Ragab, Fatma A. F.; Abou-Seri, Sahar M.; Abdel-Aziz, Salah A.; Alfayomy, Abdallah M.; aboelmagd, Mohamed
European Journal of Medicinal Chemistry (2017doi
Lipophilicity estimation of statins as a decisive physicochemical parameter for their hepato-selectivity using reversed-phase thin layer chromatography
Rageh, Azza H.; Atia, Noha N.; Abdel-Rahman, Hamdy M.
Journal of Pharmaceutical and Biomedical Analysis (2017doi
New pyridazinone-4-carboxamides as new cannabinoid receptor type-2 inverse agonists: Synthesis, pharmacological data and molecular docking
Ragusa, Giulio; Gómez-Cañas, María; Morales, Paula; Rodríguez-Cueto, Carmen; Pazos, María R.; Asproni, Battistina; Cichero, Elena; Fossa, Paola; Pinna, Gerard A.; Jagerovic, Nadine; Fernández-Ruiz, Javier; Murineddu, Gabriele
European Journal of Medicinal Chemistry (2017doi
Conserved Fever Pathways across Vertebrates: A Herpesvirus Expressed Decoy TNF-α Receptor Delays Behavioral Fever in Fish
Rakus, Krzysztof; Ronsmans, Maygane; Forlenza, Maria; Boutier, Maxime; Piazzon, M. Carla; Jazowiecka-Rakus, Joanna; Gatherer, Derek; Athanasiadis, Alekos; Farnir, Frédéric; Davison, Andrew J.; Boudinot, Pierre; Michiels, Thomas; Wiegertjes, Geert F.; Vanderplasschen, Alain
Cell Host & Microbe 21 (2) (2017244-253 doi
Drug Discovery
Wei, Dong-Qing; Ma, Yilong; Cho, William C. S.; Xu, Qin; Zhou, Fengfeng; Ramakrishnan, Geetha
 (20173-28 doi
Membrane cholesterol effect on the 5-HT2A receptor: Insights into the lipid-induced modulation of an antipsychotic drug target
Ramírez-Anguita, Juan Manuel; Rodríguez-Espigares, Ismael; Guixà-González, Ramon; Bruno, Agostino; Torrens-Fontanals, Mariona; Varela-Rial, Alejandro; Selent, Jana
Biotechnology and Applied Biochemistry (2017n/a-n/a doi
Ethyl phosphoramidates of acyclovir: design, synthesis, molecular docking (HN Protein), and evaluation of antiviral and antioxidant activities
Rao Devineni, Subba; Golla, Madhava; Basha Shaik, Thaslim; Avilala, Janardhan; Sudhana Saddala, Madhu; Golla, Narasimha; Raju Chamarthi, Naga
Medicinal Chemistry Research (20171-11 doi
Tracking Binding Modes of 1,2,4-trisubstituted imidazolinone P38 MAP Kinase and ERK-2 Inhibitors
Rao, Shashidhar N.
Journal of Molecular Graphics and Modelling (2017doi
99mTc-hexoprenaline and 131I-dapoxetine: preparation, in silico modeling and biological evaluation as promising lung scintigraphy radiopharmaceuticals
Rashed, H. M.; Ibrahim, I. T.; Motaleb, M. A.
Journal of Radioanalytical and Nuclear Chemistry (2017doi
Differential [small alpha]-amylase/[small alpha]-glucosidase inhibitory activities of plant-derived phenolic compounds: A virtual screening perspective for the treatment of obesity and diabetes
Rasouli, Hassan; Hosseini-Ghazvini, Seyed Mohammad-Bagher; Adibi, Hadi; khodarahmi, reza
Food & Function (2017doi
Sedative and muscle relaxant activities of diterpenoids from Phlomidoschema parviflorum
Rauf, Abdur; Farooq, Umar; Khan, Ajmal; Hadda, Taibi Ben; Naz, Sadia; Ibrar, Aliya; Jehan, Noor; Cerón-Carrasco, José P.; Haan, Helena den; Peña-García, Jorge; Pérez-Sánchez, Horacio; Khan, Haroon; Ramadan, Mohamed Fawzy; Abu-Izneid, Tareq; Bawazeer, Saud
Revista Brasileira de Farmacognosia (2017doi
Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model
Rauf, Abdur; Hadda, Taibi Ben; Uddin, Ghias; Cerón-Carrasco, José P.; Peña-García, Jorge; Pérez-Sánchez, Horacio; Khan, Haroon; Bawazeer, Saud; Patel, Seema; Mubarak, Mohammad S.; Abu-Izneid, Tareq; Mabkhot, Yahia Nasser
Biomedicine & Pharmacotherapy 88 (2017109-113 doi
Synthesis and biological evaluation of α-methyl-chalcone for anti-cervical cancer activity
Ren, Bing-zhao; Ablise, Mourboul; Yang, Xu-chao; Liao, Bo-er; Yang, Zheng
Medicinal Chemistry Research (20171-13 doi
Rennie, Paul (Richmond, CA), Tcherkassov, Artem (Vancouver, CA), Young, Robert N. (Burnaby, US), Andre, Christophe M. (Laissac, FR)
Topliss Batchwise Schemes Reviewed in the Era of Open Data Reveal Significant Differences between Enzymes and Membrane Receptors
Richter, Lars
Journal of Chemical Information and Modeling (2017doi
Predictive compound accumulation rules yield a broad-spectrum antibiotic
Richter, Michelle F.; Drown, Bryon S.; Riley, Andrew P.; Garcia, Alfredo; Shirai, Tomohiro; Svec, Riley L.; Hergenrother, Paul J.
Nature 545 (7654) (2017299-304 doi
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2
Rifai, Eko Aditya; van Dijk, Marc; Vermeulen, Nico P. E.; Geerke, Daan P.
Journal of Computer-Aided Molecular Design (2017doi
Discovering Selective Diguanylate Cyclase Inhibitors: From PleD to Discrimination of the Active Site of Cyclic-di-GMP Phosphodiesterases
Sauer, Karin; Rinaldo, S.; Giardina, G.; Mantoni, F.; Paiardini, A.; Paone, Alessio; Cutruzzolà, Francesca
 (2017431-453 doi
Novel arylazothiazoles and arylazo[1,3,4]thiadiazoles as potential antimicrobial and anticancer agents: synthesis, molecular modeling, and biological screening
Riyadh, Sayed M.; Deawaly, Anwar A.; Ahmed, Hany E. A.; Afifi, Tarek H.; Ihmaid, Saleh
Medicinal Chemistry Research (20171-13 doi
Synthesis and Biological Evaluation of 2-Methyl-4,5-Disubstituted Oxazoles as a Novel Class of Highly Potent Antitubulin Agents
Romagnoli, Romeo; Baraldi, Pier Giovanni; Prencipe, Filippo; Oliva, Paola; Baraldi, Stefania; Salvador, Maria Kimatrai; Lopez-Cara, Luisa Carlota; Brancale, Andrea; Ferla, Salvatore; Hamel, Ernest; Ronca, Roberto; Bortolozzi, Roberta; Mariotto, Elena; Porcù, Elena; Basso, Giuseppe; Viola, Giampietro
Scientific Reports 7 (201746356 doi
Heterologous expression and characterization of plant taxadiene-5α-Hydroxylase (CYP725A4) in Escherichia coli
Rouck, John Edward; Biggs, Bradley Walters; Kambalyal, Amogh; Arnold, William R.; De Mey, Marjan; Ajikumar, Parayil Kumaran; Das, Aditi
Protein Expression and Purification (2017doi
In silico methods for design of biological therapeutics
Roy, Ankit; Nair, Sanjana; Sen, Neeladri; Soni, Neelesh; Madhusudhan, M. S.
Methods (2017doi
Advances in QSAR modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences
Roy, K.
In Advances in QSAR modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences; Springer International Publishing (2017)
Design, synthesis, anticancer activity and docking studies of theophylline containing 1,2,3-triazoles with variant amide derivatives
Ruddarraju, Radhakrishnam Raju; Murugulla, Adharvana Chari; Kotla, Ravindar; Tirumalasetty, Muni Chandra Babu; Wudayagiri, Rajendra; Donthabakthuni, Shobha; Maroju, Ravichandar
MedChemComm (2017doi
Inhibition of calcium dependent protein kinase 1 (CDPK1) by pyrazolopyrimidine analogs decreases establishment and reoccurrence of central nervous system disease by Toxoplasma gondii
Rutaganira, Florentine U.; Barks, Jennifer; Dhason, Mary Savari; Wang, Qiuling; Lopez, Michael Steven; Long, Shaojun; Radke, Joshua B.; Jones, Nathaniel G.; Maddirala, Amarendar R.; Janetka, James W.; El Bakkouri, Majida; Hui, Raymond; Shokat, Kevan M.; Sibley, L. David
Journal of Medicinal Chemistry (2017doi
Homology Modelling, Structure-Based Pharmacophore Modelling, High-Throughput Virtual Screening and Docking Studies of L-Type Calcium Channel for Cadmium Toxicity
Wei, Dong-Qing; Ma, Yilong; Cho, William C. S.; Xu, Qin; Zhou, Fengfeng; Saddala, Madhu Sudhana; Usha Rani, A.
 (2017153-175 doi
Structural and Functional Basis of C-Methylation of Coumarin Scaffolds by NovO
Sadler, Joanna C.; Chung, Chun-wa H.; Mosley, Julie E.; Burley, Glenn A.; Humphreys, Luke D.
ACS Chemical Biology (2017doi
Design, Synthesis, Molecular docking studies of organotin-drug derivatives as multi-target agents against antibacterial, antifungal, a-amylase, a-glucosidase and buytyrlcholinesterase
Saeed, Aamer; Channar, Pervaiz Ali; Larik, Fayaz Ali; Jabeen, Farukh; Muqadar, Urooj; Saeed, Shomaila; Flörke, Ulrich; Ismail, Hammad; Dilshad, Erum; Mirza, Bushra
Inorganica Chimica Acta (2017doi
Structural insights into human microsomal epoxide hydrolase by combined homology modeling, molecular dynamics simulations and molecular docking calculations
Saenz-Méndez, Patricia; Katz, Aline; Pérez-Kempner, María Lucía; Ventura, Oscar N.; Vázquez, Marta
Proteins: Structure, Function, and Bioinformatics (2017n/a-n/a doi
Interaction of vasicine with calf thymus DNA: Molecular docking, spectroscopic and differential scanning calorimetric insights
Sai Murali, R. S.; Sai Siddhardha, R. S.; Rajesh Babu, D.; Venketesh, S.; Basavaraju, R.; Nageswara Rao, G.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2017doi
Prediction of the char formation of polybenzoxazines: The effect of heterogeneities in the crosslinked network to the prediction accuracy in quantitative structure-properties relationship (QSPR) model
Sairi, M.; Howlin, B. J.; Watson, D. J.; Hamerton, I.
Reactive and Functional Polymers (2017doi
Competitive Fragment Assay for the Selective Inhibitor of WNKs Kinase
Saito, Nae; Tada, Yukio; Okabe, Takayoshi; Nagano, Tetsuo
Chem-Bio Informatics Journal 17 (201734-37 doi
Docking simulation of fragment library compounds to find new leads for specific WNK kinase inhibitors
Saito, Nae; Tada, Yukio; Okabe, Takayoshi; Nagano, Tetsuo
Chem-Bio Informatics Journal 17 (201730-33
Quantitative Structure–Cytotoxicity Relationship of Chalcones
Sakagami, Hiroshi; Masuda, Yoshiko; Tomomura, Mineko; Yokose, Satoshi; Uesawa, Yoshihiro; Ikezoe, Naruhiko; Asahara, Daiki; Takao, Koichi; Kanamoto, Taisei; Terakubo, Shigemi; Kagaya, Hajime; Nakashima, Hideki; Sugita, Yoshiaki
Anticancer Research 37 (3) (20171091-1098
Molecular docking simulation and anticancer assessment on human breast carcinoma cell line using novel bis(1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile) and bis(1,4-dihydropyrazolo[4',3':5,6]pyrano[2,3-b]pyridine-6-carbonitrile) derivatives
Salama, Soad K.; Mohamed, Magda F.; Darweesh, Ahmed F.; H.M. Elwahy, Ahmed; Abdelhamid, Ismail A.
Bioorganic Chemistry (2017doi
Biology-oriented drug synthesis (BIODS): In vitro β-glucuronidase inhibitory and in silico studies on 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl aryl carboxylate derivatives
Salar, Uzma; Khan, Khalid Mohammed; Taha, Muhammad; Ismail, Nor Hadiani; Ali, Basharat; Qurat ul, Ain; Perveen, Shahnaz; Ghufran, Mehreen; Wadood, Abdul
European Journal of Medicinal Chemistry 125 (20171289-1299 doi
Inhibition of Alpha-Amylase Activity by Gymnocarpos decandrus
Sallam, Amal; Galala, Amal A
International Journal of Pharmacognosy and Phytochemical Research 9 (2017873-879 doi
Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2
Salmaso, Veronica; Sturlese, Mattia; Cuzzolin, Alberto; Moro, Stefano
Journal of Computer-Aided Molecular Design (2017doi
Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach
Salmaso, Veronica; Sturlese, Mattia; Cuzzolin, Alberto; Moro, Stefano
Structure (2017doi
WHSC1L1-mediated EGFR mono-methylation enhances the cytoplasmic and nuclear oncogenic activity of EGFR in head and neck cancer
Saloura, Vassiliki; Vougiouklakis, Theodore; Zewde, Makda; Deng, Xiaolan; Kiyotani, Kazuma; Park, Jae-Hyun; Matsuo, Yo; Lingen, Mark; Suzuki, Takehiro; Dohmae, Naoshi; Hamamoto, Ryuji; Nakamura, Yusuke
Scientific Reports 7 (201740664 doi
Samatey, Fadel Alexis (Kunigami-gun, JP), Meshcheryakov, Vladimir A. (Kunigami-gun, JP), Matsunami, Hideyuki (Kunigami-gun, JP), Kitao, Akio (Tokyo, JP)
Immune Network Technology on the Basis of Random Forest Algorithm for Computer-Aided Drug Design
Rojas, Ignacio; Ortuño, Francisco; Samigulina, Galina; Zarina, Samigulina
 (201750-61 doi
Design and Synthesis of Novel Indolizine Analogues as COX-2 Inhibitors: Computational Perspective and in vitro Screening
Sandeep, Chandrashekharappa; Venugopala, Katharigatta Narayanaswamy; Khedr, Mohammed A.; Padmashali, Basavaraj; Kulkarni, Rashmi Sanganna; Venugopala, Rashmi; Odhav, Bharti
Indian Journal of Pharmaceutical Education and Research 51 (2017452-460 doi
The Discovery of Novel Antimalarial Aminoxadiazoles as a Promising Nonendoperoxide Scaffold
Sandoval, Elena; Lafuente-Monasterio, María José; Almela, María J.; Castañeda, Pablo; Jiménez Díaz, María Belén; Martínez-Martínez, María S.; Vidal, Jaume; Angulo-Barturen, Íñigo; Bamborough, Paul; Burrows, Jeremy; Cammack, Nicholas; Chaparro, María J.; Coterón, José M.; de Cozar, Cristina; Crespo, Benigno; Díaz, Beatriz; Drewes, Gerard; Fernández, Esther; Ferrer-Bazaga, Santiago; Fraile, María Teresa; Gamo, Francisco J.; Ghidelli-Disse, Sonja; Gómez, Rubén; Haselden, John; Huss, Sophie; León, María Luisa; de Mercado, Jaime; Macdonald, Simon J. F.; Martín Hernando, José Ignacio; Prats, Sara; Puente, Margarita; Rodríguez, Anne; de la Rosa, Juan C.; Rueda, Lourdes; Selenski, Carolyn; Willis, Paul; Wilson, David M.; Witty, Michael; Calderón, Félix
Journal of Medicinal Chemistry (2017doi
Targeted nanoparticles encapsulating (−)-epigallocatechin-3-gallate for prostate cancer prevention and therapy
Sanna, Vanna; Singh, Chandra K.; Jashari, Rahime; Adhami, Vaqar M.; Chamcheu, Jean Christopher; Rady, Islam; Sechi, Mario; Mukhtar, Hasan; Siddiqui, Imtiaz A.
Scientific Reports 7 (201741573 doi
Insights into the interaction of high potency inhibitor IRC-083864 with phosphatase CDC25
Sarkis, Manal; Miteva, Maria A.; Dasso Lang, Maria Chiara; Jaouen, Maryse; Sari, Marie-Agnès; Galcéra, Marie-Odile; Ethève-Quelquejeu, Mélanie; Garbay, Christiane; Bertho, Gildas; Braud, Emmanuelle
Proteins: Structure, Function, and Bioinformatics (2017n/a-n/a doi
Prediction of the site of CYP3A4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP3A4-tolterodine complex
Sato, Atsuko; Yuki, Hitomi; Watanabe, Chiduru; Saito, Jun-ichi; Konagaya, Akihiko; Honma, Teruki
Chem-Bio Informatics Journal 17 (201738-52
Rational Design of a Potent Pan-Pim Kinases Inhibitor with a Rhodanine–Benzoimidazole Structure
Sawaguchi, Yuichi; Yamazaki, Ryuta; Nishiyama, Yukiko; Sasai, Toshio; Mae, Masayuki; Abe, Atsuhiro; Yaegashi, Takashi; Nishiyama, Hiroyuki; Matsuzaki, Takeshi
Anticancer Research 37 (8) (20174051-4057
Exploring the impact of the side-chain length on peptide/RNA binding events
Sbicca, Lola; Gonzalez, Alejandro Lopez; Gresika, Alexandra; Di Giorgio, Audrey; Closa, Jordi Teixido; Tejedor, Roger Estrada; Andreola, Marie-Line; Azoulay, Stephane; Patino, Nadia
Physical Chemistry Chemical Physics (2017doi
Evolutionary relationships among protein lysine deacetylases of parasites causing neglected diseases
Scholte, Larissa L. S.; Mourão, Marina M.; Pais, Fabiano Sviatopolk-Mirsky; Melesina, Jelena; Robaa, Dina; Volpini, Angela C.; Sippl, Wolfgang; Pierce, Raymond J.; Oliveira, Guilherme; Nahum, Laila A.
Infection, Genetics and Evolution (2017doi
Discovery of a potent inhibitor class with high selectivity towards clostridial collagenases
Schönauer, Esther; Kany, Andreas Martin; Haupenthal, Jörg; Hüsecken, Kristina; Hoppe, Isabel Josephin; Voos, Katrin; Yahiaoui, Samir; Elsässer, Brigitta; Ducho, Christian; Brandstetter, Hans; Hartmann, Rolf W.
Journal of the American Chemical Society (2017doi
Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations
Sciortino, Giuseppe; Sanna, Daniele; Ugone, Valeria; Micera, Giovanni; Lledós, Agustí; Maréchal, Jean-Didier; Garribba, Eugenio
Inorganic Chemistry (2017doi
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments
Sellers, Benjamin D.; James, Natalie C.; Gobbi, Alberto
Journal of Chemical Information and Modeling (2017doi
Design, Synthesis, Antimycobacterial Evaluation, and In Silico Studies of 3-(Phenylcarbamoyl)-pyrazine-2-carboxylic Acids
Semelková, Lucia; Janošcová, Petra; Fernandes, Carlos; Bouz, Ghada; Janďourek, Ondřej; Konečná, Klára; Paterová, Pavla; Navrátilová, Lucie; Kuneš, Jiří; Doležal, Martin; Zitko, Jan
Molecules 22 (9) (2017doi
Selective in vitro and in silico butyrylcholinesterase inhibitory activity of diterpenes and rosmarinic acid isolated from Perovskia atriplicifolia Benth. and Salvia glutinosa L
Senol, F. Sezer; Ślusarczyk, Sylwester; Matkowski, Adam; Pérez-Garrido, Alfonso; Girón-Rodríguez, Francisco; Cerón-Carrasco, José P.; den-Haan, Helena; Peña-García, Jorge; Pérez-Sánchez, Horacio; Domaradzki, Krzysztof; Orhan, Ilkay Erdogan
Phytochemistry 133 (201733-44 doi
Plasmon Field-Enhanced Fluorescence Energy Transfer for Hairpin Aptamer Assay Readout
Sergelen, Khulan; Fossati, Stefan; Turupcu, Aysegül; Oostenbrink, Chris; Liedberg, Bo; Knoll, Wolfgang; Dostálek, Jakub
ACS Sensors (2017doi
Natural Products as New Treatment Options for Trichomaniasis: A Molecular Docking Investigation
Setzer, Mary Snow; Byler, Kendall G.; Ogungbe, Ifedayo Victor; Setzer, William N.
Scientia Pharmaceutica 85 (5) (2017doi
Overexpression and characterization of the 100K protein of Fowl adenovirus-4 as an antiviral target
Shah, Majid Ali; Ullah, Raheem; March, Matteo De; Shah, Muhammad Salahuddin; Ismat, Fouzia; Habib, Mudasser; Iqbal, Mazhar; Onesti, Silvia; Rahman, Moazur
Virus Research (2017doi
Novel Noncatalytic Substrate-Selective p38α-Specific MAPK Inhibitors with Endothelial-Stabilizing and Anti-Inflammatory Activity
Shah, Nirav G.; Tulapurkar, Mohan E.; Ramarathnam, Aparna; Brophy, Amanda; Martinez, Ramon; Hom, Kellie; Hodges, Theresa; Samadani, Ramin; Singh, Ishwar S.; MacKerell, Alexander D.; Shapiro, Paul; Hasday, Jeffrey D.
The Journal of Immunology (2017)
Novel allosteric pathway of Eg5 regulation identified through multivariate statistical analysis of HX-MS ligand screening data
Sheff, Joey G.; Farshidfar, Farshad; Bathe, Oliver F.; Kopciuk, Karen; Gentile, Francesco; Tuszynski, Jack; Barakat, Khaled; Schriemer, David C.
Molecular & Cellular Proteomics (2017doi
Cytotoxicity of novel fluorinated alternatives to long-chain perfluoroalkyl substances to human liver cell line and their binding capacity to human liver fatty acid binding protein
Sheng, Nan; Cui, Ruina; Wang, Jinghua; Guo, Yong; Wang, Jianshe; Dai, Jiayin
Archives of Toxicology (2017doi
Synthesis, crystal structure and biological evaluation of novel 2-phenylthiazole derivatives as multi-targeting agents to treat Alzheimer's disease
Shi, Da-Hua; Tang, Zong-ming; Ma, Xiao-Dong; Min, Wei; Xu, Xiang-Jian; Liu, Yu-Wei; Song, Xiao-Kai; Liu, Wei-Wei; Song, Meng-Qiu
Journal of Chemical Research 41 (9) (2017551-555 doi
Discovery and characterization of a novel tryptophan hydroxylase 1 inhibitor as a prodrug
Shi, Hailong; Cui, Yaya; Qin, Yifei
Chemical Biology & Drug Design (2017n/a-n/a doi
Hinge-deficient IgG1 Fc fusion: Application to human lactoferrin
Shiga, Yuki; Murata, Daisuke; Sugimoto, Akinori; Oshima, Yuta; Tada, Minoru; Ishii-Watabe, Akiko; Imai, Kenichiro; Tomii, Kentaro; Takeuchi, Takashi; Kagaya, Shinji; Sato, Atsushi
Molecular Pharmaceutics (2017doi
Oxidation of 1-Chloropyrene by Human CYP1 Family and CYP2A Subfamily Cytochrome P450 Enzymes: Catalytic Roles of Two CYP1B1 and Five CYP2A13 Allelic Variants
Shimada, Tsutomu; Murayama, Norie; Kakimoto, Kensaku; Takenaka, Shigeo; Lim, Young-Ran; Yeom, Sora; Kim, Donghak; Yamazaki, Hiroshi; Guengerich, F. Peter; Komori, Masayuki
Xenobiotica (20171-42 doi
In Silico Structure-Based Approaches to Discover Protein-Protein Interaction-Targeting Drugs
Shin, Woong-Hee; Christoffer, Charles W.; Kihara, Daisuke
Methods (2017doi
Clinical Isolates of Human Coronavirus 229E Bypass the Endosome for Cell Entry
Shirato, Kazuya; Kanou, Kazuhiko; Kawase, Miyuki; Matsuyama, Shutoku
Journal of Virology 91 (1) (2017e01387-16
Synthesis, Molecular Docking Studies, and Anticonvulsant Evaluation of Novel bis-Phenylhydrazones against Chemically induced Seizures in Mice
Siddiqi, Humaira Masood; Tabasum, Aneela; Qasim, Sumera; Akhtar, Muhammad Shoaib; Kalsoom, Saima; Ansari, Farzana Latif
Journal of the Chinese Chemical Society (2017n/a-n/a doi
DNA intercalators as amyloid assembly modulators: mechanistic insights
Singh, Jasdeep; Srivastava, Ankit; Sharma, Pankaj; Pradhan, Prashant; Kundu, Bishwajit
RSC Advances 7 (1) (2017493-506 doi
Conjugates between minor groove binders and Zn(II)-tach complexes: Synthesis, characterization, and interaction with plasmid DNA
Sissi, Claudia; Dovigo, Luca; Greco, Maria Laura; Ciancetta, Antonella; Moro, Stefano; Trzciński, Jakub W.; Mancin, Fabrizio; Rossi, Paola; Spalluto, Giampiero; Tecilla, Paolo
Tetrahedron (2017doi
Smith, Dirk E. (Bainbridge Island, WA, US), Foltz, Ian (Burnaby, CA), King, Chadwick T. (North Vancouver, CA), Lim, Ai Ching (Mercer Island, WA, US), Clark, Rutilio (Bainbridge Island, WA, US), Comeau, Michael R. (Bainbridge, WA, US), Ketchem, Randal R. (Snohomish, WA, US), Shi, Donghui (Thousand Oaks, CA, US), Min, Xiaoshan (Burlingame, CA, US), Wang, Zhulun (Palo Alto, CA, US)
A rare IL33 loss-of-function mutation reduces blood eosinophil counts and protects from asthma
Smith, Dirk; Helgason, Hannes; Sulem, Patrick; Bjornsdottir, Unnur Steina; Lim, Ai Ching; Sveinbjornsson, Gardar; Hasegawa, Haruki; Brown, Michael; Ketchem, Randal R.; Gavala, Monica; Garrett, Logan; Jonasdottir, Adalbjorg; Jonasdottir, Aslaug; Sigurdsson, Asgeir; Magnusson, Olafur T.; Eyjolfsson, Gudmundur I.; Olafsson, Isleifur; Onundarson, Pall Torfi; Sigurdardottir, Olof; Gislason, David; Gislason, Thorarinn; Ludviksson, Bjorn Runar; Ludviksottir, Dora; Boezen, H. Marike; Heinzmann, Andrea; Krueger, Marcus; Porsbjerg, Celeste; Ahluwalia, Tarunveer S.; Waage, Johannes; Backer, Vibeke; Deichmann, Klaus A.; Koppelman, Gerard H.; Bønnelykke, Klaus; Bisgaard, Hans; Masson, Gisli; Thorsteinsdottir, Unnur; Gudbjartsson, Daniel F.; Johnston, James A.; Jonsdottir, Ingileif; Stefansson, Kari
PLOS Genetics 13 (3) (2017e1006659 doi
Albizia harveyi: phytochemical profiling, antioxidant, antidiabetic and hepatoprotective activities of the bark extract
Sobeh, Mansour; Mahmoud, Mona F.; Abdelfattah, Mohamed A. O.; El-Beshbishy, Hesham A.; El-Shazly, Assem M.; Wink, Michael
Medicinal Chemistry Research (2017doi
Modeling the Colchicum autumnale Tubulin and a Comparison of Its Interaction with Colchicine to Human Tubulin
Spasevska, Ivana; Ayoub, T. Ahmed; Winter, Philip; Preto, Jordane; Wong, K. Gane; Dumontet, Charles; Tuszynski, A. Jack
International Journal of Molecular Sciences 18 (8) (2017doi
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery
Spyrakis, Francesca; Ahmed, Mostafa H.; Bayden, Alexander S.; Cozzini, Pietro; Mozzarelli, Andrea; Kellogg, Glen E.
Journal of Medicinal Chemistry (2017doi
Modulation of prion polymerization and toxicity by rationally designed peptidomimetics
Srivastava, Ankit; Sharma, Sakshi; Sadanandan, Sandhya; Gupta, Sakshi; Singh, Jasdeep; Gupta, Sarika; Haridas, V.; Kundu, Bishwajit
Biochemical Journal 474 (1) (2017123
Modulating the selectivity of Matriptase-2 inhibitors with unnatural amino acids
St-Georges, Catherine; Désilets, Antoine; Béliveau, François; Ghinet, Mariana; Dion, Sébastien P.; Éloic, Colombo; Boudreault, Pierre-Luc; Najmanovich, Rafael J.; Leduc, Richard; Marsault, Éric
European Journal of Medicinal Chemistry (2017doi
Studies on the contributions of smoke constituents, individually and in mixtures, in a range of in vitro bioactivity assays
Stabbert, Regina; Dempsey, Ruth; Diekmann, Joerg; Euchenhofer, Christian; Hagemeister, Timo; Haussmann, Hans-Juergen; Knorr, Arno; Mueller, Boris P.; Pospisil, Pavel; Reininghaus, Wolf; Roemer, Ewald; Tewes, Franz J.; Veltel, Detlef J.
Toxicology in Vitro (2017doi
‘Dual’ peptidyl-oligonucleotide conjugates: Role of conformational flexibility in catalytic cleavage of RNA
Staroseletz, Yaroslav; Williams, Aled; Burusco, Kepa K.; Alibay, Irfan; Vlassov, Valentin V.; Zenkova, Marina A.; Bichenkova, Elena V.
Biomaterials 112 (201744-61 doi
Isophthalic Acid-Based HDAC Inhibitors as Potent Inhibitors of HDAC8 from Schistosoma mansoni
Stenzel, Katharina; Chakrabarti, Alokta; Melesina, Jelena; Hansen, Finn K.; Lancelot, Julien; Herkenhöhner, Simon; Lungerich, Beate; Marek, Martin; Romier, Christophe; Pierce, Raymond J.; Sippl, Wolfgang; Jung, Manfred; Kurz, Thomas
Archiv der Pharmazie (20171700096-n/a doi
Inhibition of homologous phosphorolytic ribonucleases by citrate may represent an evolutionarily conserved communicative link between RNA degradation and central metabolism
Stone, Carlanne M.; Butt, Louise E.; Bufton, Joshua C.; Lourenco, Daniel C.; Gowers, Darren M.; Pickford, Andrew R.; Cox, Paul A.; Vincent, Helen A.; Callaghan, Anastasia J.
Nucleic Acids Research 45 (8) (20174655-4666 doi
Xanthates As Useful Probes for Testing the Active Sites of Cytochromes P450 4A11 and 2E1
Stoyanova, Tsveta; Lessigiarska, Iglika; Mikov, Momir; Pajeva, Ilza; Yanev, Stanislav
Frontiers in Pharmacology 8 (672) (2017doi
Biological evaluation and molecular docking of Rhein as a multi-targeted radiotherapy sensitization agent of nasopharyngeal carcinoma
Su, Zhengying; Tian, Wei; Li, Jing; Wang, Chunmiao; Pan, Zhiyu; Li, Danrong; Hou, Huaxin
Journal of Molecular Structure 1147 (2017462-468 doi
Implementation of 3D proteochemometrics: Using three-dimensional information of proteins and ligands to address aspects of the selectivity of serine proteases
Subramanian, Vigneshwari; Ain, Qurrat Ul; Henno, Helena; Pietila, Lars-Olof; Fuchs, Julian; Prusis, Peteris; Bender, Andreas; Wohlfahrt, Gerd
MedChemComm (2017doi
In vitro antibacterial activity of [alpha]-methoxyimino acylide derivatives against macrolide-resistant pathogens and mutation analysis in 23S rRNA
Sugiyama, Hiroyuki; Yoshida, Ippei; Ueki, Mayumi; Tanabe, Katsuhiko; Manaka, Akira; Hiramatsu, Keiichi
J Antibiot (2017doi
Docking Studies of the Derivatives of 3-oxamoyl(succinoyl)amides of N-Phenylanthranilic
Suleiman, MM; Gritsenko, IS; Alferova, DA; Drugovina, VV; Sergienko, EM
Der Pharma Chemica 9 (12) (201714-23
Design, synthesis and activity evaluation study of novel substituted N-sulfonyl homoserine lactone derivatives as bacterial quorum sensing inhibitors
Sun, Qi; Zhao, Mingming; Liang, Jingwei; Xiao, Junhai; Meng, Fanhao
Medicinal Chemistry Research (2017doi
Polymer type and molecular weight dictate the encapsulation efficiency and release of Quercetin from polymeric micelles
Sunoqrot, Suhair; Alsadi, Aya; Tarawneh, Ola; Hamed, Rania
Colloid and Polymer Science (2017doi
Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: homology modelling, molecular dynamics simulations and identification of key binding requirements
Taban, Ismail M.; Zhu, Jinge; DeLuca, Hector F.; Simons, Claire
Bioorganic & Medicinal Chemistry (2017doi
Molecular modeling study of the thymidine phosphorylase inhibitor by SBDD and classical QSAR analysis
Tada, Yukio; Kazuno, Hideki; Sato, Tsutomu; Suzuki, Norihiko; Emura, Tomohiro; Yano, Shingo
Chem-Bio Informatics Journal 17 (201719-29
In silico structure-based drug screening of novel antimycobacterial pharmacophores by DOCK-GOLD tandem screening
Taira, Junichi; Ito, Takashi; Nakatani, Hitomi; Umei, Tomohiro; Baba, Hiroki; Kawashima, Shotaro; Maruoka, Taira; Komatsu, Hideyuki; Sakamoto, Hiroshi; Aoki, Shunsuke
The International Journal of Mycobacteriology 6 (2) (2017142-148 doi
Identification of compounds with cytotoxic activity from the leaf of the Nigerian medicinal plant, Anacardium occidentale L. (Anacardiaceae)
Taiwo, Bamigboye J.; Fatokun, Amos A.; Olubiyi, Olujide O.; Bamigboye-Taiwo, Olukemi T.; van Herdeen, Fanie R.; Wright, Colin W.
Bioorganic & Medicinal Chemistry (2017doi
Discovery of Novel Cyclic Peptide Inhibitors of Dengue Virus NS2B-NS3 Protease with Antiviral Activity
Takagi, Youhei; Matsui, Kouhei; Nobori, Haruaki; Maeda, Haruka; Sato, Akihiko; Kurosu, Takeshi; Orba, Yasuko; Sawa, Hirofumi; Hattori, Kazunari; Higashino, Kenichi; Numata, Yoshito; Yoshida, Yutaka
Bioorganic & Medicinal Chemistry Letters (2017doi
Identification of novel Ebola virus (EBOV) VP24 inhibitor from Indonesian natural products through in silico drug design approach
Tambunan, U. S. F.; Nasution, M. A. F.
AIP Conference Proceedings 1862 (1) (2017030091 doi
Screening of Commercial Cyclic Peptide Conjugated to HIV-1 Tat Peptide as Inhibitor of N-Terminal Heptad Repeat Glycoprotein-2 Ectodomain Ebola Virus Through In Silico Analysis
Tambunan, Usman Sumo Friend; Alkaff, Ahmad Husein; Nasution, Mochammad Arfin Fardiansyah; Parikesit, Arli Aditya; Kerami, Djati
Journal of Molecular Graphics and Modelling (2017doi
A novel inhibitor of farnesyltransferase with a zinc site recognition moiety and a farnesyl group
Tanaka, Ayumi; Radwan, Mohamed O.; Hamasaki, Akiyuki; Ejima, Asumi; Obata, Emiko; Koga, Ryoko; Tateishi, Hiroshi; Okamoto, Yoshinari; Fujita, Mikako; Nakao, Mitsuyoshi; Umezawa, Kazuo; Tamanoi, Fuyuhiko; Otsuka, Masami
Bioorganic & Medicinal Chemistry Letters (2017doi
Structural basis for the broad substrate specificity of the human tyrosylprotein sulfotransferase-1
Tanaka, Shinnosuke; Nishiyori, Toshiaki; Kojo, Hidetaka; Otsubo, Reo; Tsuruta, Moe; Kurogi, Katsuhisa; Liu, Ming-Cheh; Suiko, Masahito; Sakakibara, Yoichi; Kakuta, Yoshimitsu
Scientific Reports 7 (20178776 doi
Structurally simplified biphenyl combretastatin A4 derivatives retain in vitro anti-cancer activity dependent on mitotic arrest
Tarade, Daniel; Ma, Dennis; Pignanelli, Christopher; Mansour, Fadi; Simard, Daniel; van den Berg, Sean; Gauld, James; McNulty, James; Pandey, Siyaram
PLOS ONE 12 (3) (2017e0171806 doi
Analysis of the binding mode of the analogues of Emodin against
Teimouri, Mohammad; Kamrani, Hamidreza; Muhammad, Junaid
Advances in Bioresearch 8 (2017218-228 doi
Tacrine, Trolox and Tryptoline as Lead Compounds for the Design
Tepponou, Gerard A K; Joubert, Jacques; Malan, Sarel F
The Open Medicinal Chemistry Journal 11 (201724-37 doi
Computational design of a symmetrical β-trefoil lectin with cancer cell binding activity
Terada, Daiki; Voet, Arnout R. D.; Noguchi, Hiroki; Kamata, Kenichi; Ohki, Mio; Addy, Christine; Fujii, Yuki; Yamamoto, Daiki; Ozeki, Yasuhiro; Tame, Jeremy R. H.; Zhang, Kam Y. J.
Scientific Reports 7 (20175943 doi
Correlation of Pheromone-Binding Protein-Ligand Equilibrium Dissociation Constants with Electroantennogram Response Patterns
Terrado, Mailyn; Yu, Yang; Plettner, Erika
Canadian Journal of Chemistry (2017doi
Synthesis and biological evaluation of chemokine receptor ligands with 2-benzazepine scaffold
Thum, Simone; Kokornaczyk, Artur; Seki, Tomoaki; De Maria, Monica; Ortiz Zacarias, Natalia V.; de Vries, Henk; Weiss, Christina; Koch, Michael; Schepmann, Dirk; Kitamura, Masato; Tschammer, Nuska; Heitman, Laura H.; Junker, Anna; Wünsch, Bernhard
European Journal of Medicinal Chemistry (2017doi
Design, synthesis, and pharmacological evaluation of 4-azolyl-benzamide derivatives as novel GPR52 agonists
Tokumaru, Kazuyuki; Ito, Yoshiteru; Nomura, Izumi; Nakahata, Takashi; Shimizu, Yuji; Kurimoto, Emi; Aoyama, Kazunobu; Aso, Kazuyoshi
Bioorganic & Medicinal Chemistry (2017doi
In-silico prediction of concentration-dependent  viscosity curves for monoclonal antibody solutions
Tomar, Dheeraj S; Li, Li; Broulidakis, Matthew P; Luksha, Nicholas G; Burns, Christopher T; Singh, Satish K; Kumar, Sandeep
mAbs 9 (3) (2017476-489 doi
Indispensable residue for uridine binding in the uridine-cytidine kinase family
Tomoike, Fumiaki; Nakagawa, Noriko; Fukui, Kenji; Yano, Takato; Kuramitsu, Seiki; Masui, Ryoji
Biochemistry and Biophysics Reports (2017doi
Host dihydrofolate reductase (DHFR)-directed cycloguanil analogues endowed with activity against influenza virus and respiratory syncytial virus
Tonelli, Michele; Naesens, Lieve; Gazzarrini, Sabrina; Santucci, Matteo; Cichero, Elena; Tasso, Bruno; Moroni, Anna; Costi, Maria Paola; Loddo, Roberta
European Journal of Medicinal Chemistry (2017doi
Quantitative structure − skin permeability relationships
Tsakovska, Ivanka; Pajeva, Ilza; Al Sharif, Merilin; Alov, Petko; Fioravanzo, Elena; Kovarich, Simona; Worth, Andrew P.; Richarz, Andrea-Nicole; Yang, Chihae; Mostrag-Szlichtyng, Aleksandra; Cronin, Mark T. D.
Toxicology (2017doi
Prediction of ligand effects in platinum-amyloid-β coordination
Turner, Matthew; Deeth, Robert J.; Platts, James A.
Journal of Inorganic Biochemistry 173 (201744-51 doi
Modeling of oligosaccharides within glycoproteins from free-energy landscapes
Turupcu, Aysegül; Oostenbrink, Chris
Journal of Chemical Information and Modeling (2017doi
Recent advances on CDK inhibitors: An insight by means of in silico methods
Tutone, Marco; Almerico, Anna Maria
European Journal of Medicinal Chemistry (2017doi
Inhibition of human endogenous retrovirus-K by antiretroviral drugs
Tyagi, Richa; Li, Wenxue; Parades, Danelvis; Bianchet, Mario A.; Nath, Avindra
Retrovirology 14 (1) (201721 doi
Brigatinib combined with anti-EGFR antibody overcomes osimertinib resistance in EGFR-mutated non-small-cell lung cancer
Uchibori, Ken; Inase, Naohiko; Araki, Mitsugu; Kamada, Mayumi; Sato, Shigeo; Okuno, Yasushi; Fujita, Naoya; Katayama, Ryohei
Nature Communications 8 (201714768 doi
Structural and functional characterization of a unique hypothetical protein (WP_003901628.1) of Mycobacterium tuberculosis: a computational approach
Uddin, Reaz; Rafi, Sidra
Medicinal Chemistry Research (20171-13 doi
Frontiers in Computational Chemistry: Volume: 3
Ul-Haq, Z.; Madura, J.D.
In Frontiers in Computational Chemistry: Volume: 3; Bentham Science Publishers (2017)
Atom and Receptor Based 3D QSAR Models for Generating New Conformations from Pyrazolopyrimidine as IL-2 Inducible Tyrosine Kinase Inhibitors
Ul-Haq, Zaheer; Effendi, Juweria Shahrukh; Ashraf, Sajda
Journal of Molecular Graphics and Modelling (2017doi
Novel 2-Arylbenzimidazole derivatives as multi-targeting agents to treat Alzheimer’s disease
Unsal-Tan, Oya; Ozadali-Sari, Keriman; Ayazgok, Beyza; Küçükkılınç, Tuba Tüylü; Balkan, Ayla
Medicinal Chemistry Research (20171-10 doi
Pharmacologically safe nano-micelles of Amphotericin B with lipids: NMR and molecular docking approach
Usman, Faisal; ul-Haq, Zaheer; Khalil, Ruqaiya; Tinpun, Kittiya; Srichana, Teerapol
Journal of Pharmaceutical Sciences (2017doi
Insights into ligand binding to a glutathione S-transferase from mango: Structure, thermodynamics and kinetics
Valenzuela-Chavira, Ignacio; Contreras-Vergara, Carmen A.; Arvizu-Flores, Aldo A.; Serrano-Posada, Hugo; Lopez-Zavala, Alonso A.; García-Orozco, Karina D.; Hernandez-Paredes, Javier; Rudiño-Piñera, Enrique; Stojanoff, Vivian; Sotelo-Mundo, Rogerio R.; Islas-Osuna, Maria A.
Biochimie 135 (201735-45 doi
Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5
Välimäki, Mika J.; Tölli, Marja A.; Kinnunen, Sini M.; Aro, Jani; Serpi, Raisa; Pohjolainen, Lotta; Talman, Virpi; Poso, Antti; Ruskoaho, Heikki J.
Journal of Medicinal Chemistry (2017doi
Prediction and reduction of the aggregation of monoclonal antibodies
van der Kant, Rob; Karow-Zwick, Anne R.; Van Durme, Joost; Blech, Michaela; Gallardo, Rodrigo; Seeliger, Daniel; Aßfalg, Kerstin; Baatsen, Pieter; Compernolle, Griet; Gils, Ann; Studts, Joey M.; Schulz, Patrick; Garidel, Patrick; Schymkowitz, Joost; Rousseau, Frederic
Journal of Molecular Biology (2017doi
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
van Dijk, Marc; ter Laak, Antonius; Wichard, Joerg; Capoferri, Luigi; Vermeulen, Nico P. E.; Geerke, Daan P.
Journal of Chemical Information and Modeling (2017doi
Tutorials in Chemoinformatics
Varnek, A.
In Tutorials in Chemoinformatics; Wiley (2017)
Improved synthesis and comparative analysis of the tool properties of new and existing D-ring modified (S)-blebbistatin analogs
Verhasselt, Sigrid; Roman, Bart I.; Bracke, Marc E.; Stevens, Christian V.
European Journal of Medicinal Chemistry (2017doi
Design, synthesis, computational and biological evaluation of new benzodiazepines as CNS Agents
Verma, Shweta; Kumar, Surendra; Kumar, Sushil
Arabian Journal of Chemistry (2017doi
Computational insights into the oxidation of mono- and 1,4 disubstituted arenes by the Toluene Dioxygenase enzymatic complex
Vila, Ma Agustina; Umpiérrez, Diego; Seoane, Gustavo; Rodríguez, Sonia; Carrera, Ignacio; Veiga, Nicolás
Journal of Molecular Catalysis B: Enzymatic (2017doi
Advanced Protein Alignments Based on Sequence, Structure and Hydropathy Profiles; The Paradigm of the Viral Polymerase Enzyme
Vlachakis, Dimitrios; Armaos, Alexandros; Kossida, Sophia
Mathematics in Computer Science (20171-12 doi
Three-Component Aminoalkylations Yielding Dihydronaphthoxazine-Based Sirtuin Inhibitors: Scaffold Modification and Exploration of Space for Polar Side-Chains
Vojacek, Steffen; Beese, Katja; Alhalabi, Zayan; Swyter, Sören; Bodtke, Anja; Schulzke, Carola; Jung, Manfred; Sippl, Wolfgang; Link, Andreas
Archiv der Pharmazie (2017e201700097-n/a doi
Structural analysis and interaction studies of acyl-carrier protein (acpP) of Staphylococcus aureus, an extraordinarily thermally stable protein
Volk, Kathrin; Breunig Sven, D.; Rid, Raphaela; Herzog, Julia; Bräuer, Maria; Hundsberger, Harald; Klein, Christian; Müller, Norbert; Önder, Kamil
 (2017125 doi
Attachment site cysteine thiol pKa is a key driver for site-dependent stability of THIOMABTM antibody-drug conjugates
Vollmar, Breanna S.; Wei, Binqing; Ohri, Rachana; Zhou, Jianhui; He, Jintang; Yu, Shang-Fan; Leipold, Douglas; Cosino, Ely; Yee, Sharon; Fourie-O'Donohue, Aimee; Li, Guangmin; Lewis Phillips, Gail D.; Kozak, Katherine Ruth; Kamath, Amrita; Xu, Keyang; Lee, Genee; Lazar, Greg A.; Erickson, Hans K.
Bioconjugate Chemistry (2017doi
Total Biosynthesis of the Pyrrolo[4,2]benzodiazepine Scaffold Tomaymycin on an In Vitro Reconstituted NRPS System
von Tesmar, Alexander; Hoffmann, Michael; Pippel, Jan; Fayad, Antoine Abou; Dausend-Werner, Stefan; Bauer, Armin; Blankenfeldt, Wulf; Müller, Rolf
Cell Chemical Biology (2017doi
Discovery of a Novel Hedgehog Signaling Pathway Inhibitor by Cell-based Compound Discovery and Target Prediction
Waldmann, Herbert; Kremer, Lea; Schultz-Fademrecht, Carsten; Baumann, Matthias; Habenberger, Peter; Choidas, Axel; Klebl, Bert; Kordes, Susanne; Schöler, Hans J.; Sterneckert, Jared; Ziegler, Slava; Schneider, Gisbert
Angewandte Chemie International Edition (2017n/a-n/a doi
Rational Engineering of Diol Dehydratase Enables 1,4-Butanediol Biosynthesis From Xylose
Wang, Jia; Jain, Rachit; Shen, Xiaolin; Sun, Xinxiao; Cheng, Mengyin; Liao, James C.; Yuan, Qipeng; Yan, Yajun
Metabolic Engineering (2017doi
DBZ (Danshensu Bingpian Zhi), a Novel Natural Compound Derivative, Attenuates Atherosclerosis in Apolipoprotein E–Deficient Mice
Wang, Jing; Xu, Pengfei; Xie, Xinni; Li, Jiao; Zhang, Jun; Wang, Jialin; Hong, Fan; Li, Jian; Zhang, Youyi; Song, Yao; Zheng, Xiaohui; Zhai, Yonggong
Journal of the American Heart Association 6 (10) (2017doi
Novel cinnamamide-dibenzylamine hybrids: Potent neurogenic agents with antioxidant, cholinergic, and neuroprotective properties as innovative drugs for Alzheimer's disease
Wang, Jin; Cai, Pei; Yang, Xue-Lian; Li, Fan; Wu, Jia-Jia; Kong, Ling-Yi; Wang, Xiao-Bing
European Journal of Medicinal Chemistry (2017doi
Self-assembled hemoglobin nanoparticles for improved oral photosensitizer delivery and oral photothermal therapy in vivo
Wang, Kaikai; Chen, Gang; Hu, Qi; Zhen, Yuqian; Li, Huipeng; Chen, Jiao; Di, Bin; Hu, Yiqiao; Sun, Minjie; Oupický, David
Nanomedicine (2017doi
ADME properties evaluation in drug discovery: Prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling
Wang, Ning-Ning; Deng, Zhen-Ke; Huang, Chen; Dong, Jie; Zhu, Min-Feng; Yao, Zhi-Jiang; Chen, Alex F.; Lu, Ai-Ping; Mi, Qi; Cao, Dong-Sheng
Chemometrics and Intelligent Laboratory Systems (2017doi
Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues
Wang, Ning-Ning; Huang, Chen; Dong, Jie; Yao, Zhi-Jiang; Zhu, Min-Feng; Deng, Zhen-Ke; Lv, Ben; Lu, Ai-Ping; Chen, Alex F.; Cao, Dong-Sheng
RSC Advances 7 (31) (201719007-19018 doi
A novel NMDA receptor positive allosteric modulator that acts via the transmembrane domain
Wang, Tzu-Ming; Brown, Brandon M.; Deng, Lunbin; Sellers, Benjamin D.; Lupardus, Patrick J.; Wallweber, Heidi J. A.; Gustafson, Amy; Wong, Evera; Volgraf, Matthew; Schwarz, Jacob B.; Hackos, David H.; Hanson, Jesse E.
Neuropharmacology (2017doi
Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis
Wang, Wei; Wan, Minghui; Liao, Dongjiang; Peng, Guilin; Xu, Xin; Yin, Weiqiang; Guo, Guixin; Jiang, Funeng; Zhong, Weide; He, Jianxing
BioMed Research International 2017 (201710 doi
Inhibition of enterovirus 71 replication by an α-hydroxy-nitrile derivative NK-1.9k
Wang, Yaxin; Cao, Lin; Zhai, Yangyang; Ma, Jiaming; Nie, Quandeng; Li, Ting; Yin, Zheng; Sun, Yuna; Shang, Luqing
Antiviral Research (2017doi
Study of the Interactions of Bovine Serum Albumin with the New Anti-Inflammatory Agent 4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N′-[(4-ethoxy-phenyl)methylidene]benzohydrazide Using a Multi-Spectroscopic Approach and Molecular Docking
Wani, A. Tanveer; Bakheit, H. Ahmed; Al-Majed, A. Abdul-Rahman; Bhat, A. Mashooq; Zargar, Seema
Molecules 22 (8) (2017doi
Spectrophotometric and molecular modelling studies on in vitro interaction of tyrosine kinase inhibitor linifanib with bovine serum albumin
Wani, Tanveer A.; Bakheit, Ahmed H.; Zargar, Seema; Hamidaddin, Mohammed A.; Darwish, Ibrahim A.
PLOS ONE 12 (4) (2017e0176015 doi
Accurate Structure Prediction of CDR H3 Loops Enabled by a Novel Structure-Based C-Terminal Constraint
Weitzner, Brian D.; Gray, Jeffrey J.
The Journal of Immunology 198 (1) (2017505-515 doi
Multivalent Small-Molecule Pan-RAS Inhibitors
Welsch, Matthew E.; Kaplan, Anna; Chambers, Jennifer M.; Stokes, Michael E.; Bos, Pieter H.; Zask, Arie; Zhang, Yan; Sanchez-Martin, Marta; Badgley, Michael A.; Huang, Christine S.; Tran, Timothy H.; Akkiraju, Hemanth; Brown, Lewis M.; Nandakumar, Renu; Cremers, Serge; Yang, Wan Seok; Tong, Liang; Olive, Kenneth P.; Ferrando, Adolfo; Stockwell, Brent R.
Cell 168 (5) (2017878-889.e29 doi
Enantioseparation of novel chiral sulfoxides on chlorinated polysaccharide stationary phases in supercritical fluid chromatography
West, Caroline; Konjaria, Mari-Luiza; Shashviashvili, Natia; Lemasson, Elise; Bonnet, Pascal; Kakava, Rusudan; Volonterio, Alessandro; Chankvetadze, Bezhan
Journal of Chromatography A (2017doi
Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR
Westermaier, Yvonne; Ruiz-Carmona, Sergio; Theret, Isabelle; Perron-Sierra, Françoise; Poissonnet, Guillaume; Dacquet, Catherine; Boutin, Jean A.; Ducrot, Pierre; Barril, Xavier
Journal of Computer-Aided Molecular Design (2017doi
Endolysosomal Degradation of Allergenic Ole e 1-Like Proteins: Analysis of Proteolytic Cleavage Sites Revealing T Cell Epitope-Containing Peptides
Wildner, Sabrina; Elsässer, Brigitta; Stemeseder, Teresa; Briza, Peter; Soh, Wai Tuck; Villalba, Mayte; Lidholm, Jonas; Brandstetter, Hans; Gadermaier, Gabriele
International Journal of Molecular Sciences 18 (8) (2017doi
The longevity gene INDY (I’m Not Dead Yet) in metabolic control: Potential as pharmacological target
Willmes, Diana M.; Kurzbach, Anica; Henke, Christine; Zahn, Grit; Heifetz, Alexander; Jordan, Jens; Helfand, Stephen L.; Birkenfeld, Andreas L.
Pharmacology & Therapeutics (2017doi
Computational Studies of UV-B Induced
Wu, Min
 PhD Thesis, University of Gothenburg (2017)
Preparation and evaluation of mixed-mode resins with tryptophan analogues as functional ligands for human serum albumin separation
Wu, Qici; Zhang, Qilei; Xu, Shiwen; Ge, Chengyong; Yao, Shanjing; Lin, Dongqiang
Chinese Journal of Chemical Engineering (2017doi
Stereoselective synthesis of conformationally restricted KOR agonists based on the 2,5-diazabicyclo[2.2.2]octane scaffold
Wuensch, Bernhard; Wittig, Christian; Schepmann, Dirk; Soeberdt, Michael; Daniliuc, Constantin Gabriel
Organic & Biomolecular Chemistry (2017doi
Photochromic histone deacetylase inhibitors based on dithienylethenes and fulgimides
Wutz, Daniel-Fabian; Gluhacevic, Dino; Chakrabarti, Alokta; karin.schmidtkunz, Karin; Robaa, Dina; Erdmann, Frank; Romier, Christophe; Sippl, Wolfgang; Jung, Manfred; Koenig, Burkhard
Organic & Biomolecular Chemistry (2017doi
Wynne, Graham Michael (Oxford, GB), Russell, Angela Jane (Oxford, GB), Mason, Joseph (Oxford, GB), Bataille, Carole Jeanne Rachele (Oxford, GB), Wade-martins, Richard (Oxford, GB), Kerr, Alastair (Oxford, GB), Hibbitt, Olivia (Oxford, GB), Tam, Lawrence (Oxford, GB)
The Development of Target-Specific Pose Filter Ensembles to Boost Ligand Enrichment for Structure-Based Virtual Screening
Xia, Jie; Hsieh, Jui-Hua; Hu, Huabin; Wu, Song; Wang, Xiang Simon
Journal of Chemical Information and Modeling (2017doi
Hepatoprotective hemiterpene glycosides from the rhizome of Cibotium barometz (L.) J. Sm
Xie, Mei-Ping; Li, Lan; Sun, Hua; Lu, An-Qi; Zhang, Bo; Shi, Jian-Gong; Zhang, Dan; Wang, Su-Juan
Phytochemistry (2017doi
Discovery of DNA Topoisomerase I Inhibitors with Low-Cytotoxicity Based on Virtual Screening from Natural Products
Xin, Lan-Ting; Liu, Lu; Shao, Chang-Lun; Yu, Ri-Lei; Chen, Fang-Ling; Yue, Shi-Jun; Wang, Mei; Guo, Zhong-Long; Fan, Ya-Chu; Guan, Hua-Shi; Wang, Chang-Yun
Marine Drugs 15 (7) (2017doi
Development of Novel Selective Pharmacophore for Tankyrase Inhibitors
Xin, Qiao; Ting, Ran; Yan-Min, Zhang; Jing, Pan; Ling-Feng, Yin; Wei-Neng, Zhou; Lu, Zhu; Jun-Nan, Zhao; Hai-Chun, Liu; Shuai, Lu; Tao, Lu; Ya-Dong Chen & Yu-Lei, Jiang
Letters in Drug Design & Discovery 14 (10) (20171164-1175 doi
1-Phenyl-1H-Indole Derivatives as a New Class of Bcl-2/Mcl-1 Dual Inhibitors: Design, Synthesis, and Preliminary Biological Evaluation
Xu, Guangsen; Liu, Tingting; Zhou, Yi; Yang, Xinying; Fang, Hao
Bioorganic & Medicinal Chemistry (2017doi
PDC-SGB: Prediction of effective drug combinations using a stochastic gradient boosting algorithm
Xu, Qian; Xiong, Yi; Dai, Hao; Kumari, Kotni Meena; Xu, Qin; Ou, Hong-Yu; Wei, Dong-Qing
Journal of Theoretical Biology 417 (20171-7 doi
Design, synthesis, and biological evaluation of NAD(P)H: Quinone oxidoreductase (NQO1)-targeted oridonin prodrugs possessing indolequinone moiety for hypoxia-selective activation
Xu, Shengtao; Yao, Hong; Pei, Lingling; Hu, Mei; Li, Dahong; Qiu, Yangyi; Wang, Guangyu; Wu, Liang; Yao, Hequan; Zhu, Zheying; Xu, Jinyi
European Journal of Medicinal Chemistry (2017doi
Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking
Yadav, Dharmendra K.; Saloni; Sharma, Praveen; Misra, Sanjeev; Singh, Harpreet; Mancera, Ricardo L.; Kim, Kang; Jang, Cheongyun; Kim, Mi-hyun; Pérez-Sánchez, Horacio; Choi, Eun Ha; Kumar, Surendra
Archives of Pharmacal Research (2017doi
Designing better diffracting crystals of biotin
Yamada, Kazunori D; Kunishima, Naoki; Matsuura, Yoshinori; Nakai, Koshiro; Naitow, Hisashi; Fukasawaa, Yoshinori; Tomii, Kentaro
Acta Cryst. D (Structural Biology) 73 (2017doi
Synthesis and pharmacological evaluation of glycine amide derivatives as novel Vascular Adhesion Protein-1 inhibitors without CYP3A4 and CYP2C19 inhibition
Yamaki, Susumu; Koga, Yuji; Nagashima, Akira; Kondo, Mitsuhiro; Shimada, Yoshiaki; Kadono, Keitaro; Moritomo, Ayako; Yoshihara, Kosei
Bioorganic & Medicinal Chemistry (2017doi
Computation-Assisted Disconnection Approach for the Synthesis of Neoantimycins, 15-Membered Macrocyclic Depsipeptides
Yamakoshi, Shuhei; Okamoto, Masako; Sawamoto, Hiroaki; Arai, Yuuki; Kawanishi, Eiji; Sasaki, Michiko; Takeda, Kei
Current Organic Synthesis 14 (2) (2017299-308
Discovery of novel somatostatin receptor subtype 5 (SSTR5) antagonists: Pharmacological studies and design to improve pharmacokinetic profiles and human Ether-a-go-go-related gene (hERG) inhibition
Yamasaki, Takeshi; Hirose, Hideki; Yamashita, Tohru; Takakura, Nobuyuki; Morimoto, Sachie; Nakahata, Takashi; Kina, Asato; Nakano, Yoshihide; Okano Tamura, Yumiko; Sugama, Jun; Odani, Tomoyuki; Shimizu, Yuji; Iwasaki, Shinji; Watanabe, Masanori; Maekawa, Tsuyoshi; Kasai, Shizuo
Bioorganic & Medicinal Chemistry (2017doi
Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast
Yan, Qi; Machalz, David; Zöllner, Andy; Sorensen, Erik J.; Wolber, Gerhard; Bureik, Matthias
Biochemical Pharmacology (2017doi
Spectroscopic analysis and docking simulation on the recognition and binding of TEM-1 β-lactamase with β-lactam antibiotics
Yang, Jianting; Li, Qian; Bian, Liujiao
Experimental and Therapeutic Medicine (2017doi
Design, Synthesis and Structure−Activity Relationship Studies of Novel Free Fatty Acid Receptor 1 Agonists Bearing Amide Linker
Yang, Jianyong; Li, Zheng; Li, Huilan; Liu, Chunxia; Wang, Nasi; Shi, Wei; Liao, Chen; Cai, Xingguang; Huang, Wenlong; Qian, Hai
Bioorganic & Medicinal Chemistry (2017doi
Design and Synthesis of Non-Peptide Mimetics Mapping the Immunodominant Myelin Basic Protein (MBP83–96) Epitope to Function as T-Cell Receptor Antagonists
Yannakakis, Mary-Patricia; Simal, Carmen; Tzoupis, Haralambos; Rodi, Maria; Dargahi, Narges; Prakash, Monica; Mouzaki, Athanasia; Platts, A. James; Apostolopoulos, Vasso; Tselios, V. Theodore
International Journal of Molecular Sciences 18 (6) (2017doi
Identification and functional characterization of a p-coumaroyl CoA 2′-hydroxylase involved in the biosynthesis of coumarin skeleton from Peucedanum praeruptorum Dunn
Yao, Ruolan; Zhao, Yucheng; Liu, Tingting; Huang, Chuanlong; Xu, Sheng; Sui, Ziwei; Luo, Jun; Kong, Lingyi
Plant Molecular Biology (2017doi
In vitro modulatory effects of functionalized pyrimidines and piperidine derivatives on aryl hydrocarbon receptor (AhR) and glucocorticoid receptor (GR) activities
Yar, Muhammad; Shahzadi, Lubna; Farooq, Ariba; Jalil Imran, Saima; Cerón-Carrasco, José P.; den-Haan, Helena; Kumar, Sanjay; Peña-García, Jorge; Pérez-Sánchez, Horacio; Grycova, Aneta; Dvorak, Zdenek; Vrzal, Radim
Bioorganic Chemistry (2017doi
Discovery of a novel B-cell lymphoma 6 (BCL6)–corepressor interaction inhibitor by utilizing structure-based drug design
Yasui, Takeshi; Yamamoto, Takeshi; Sakai, Nozomu; Asano, Kouhei; Takai, Takafumi; Yoshitomi, Yayoi; Davis, Melinda; Takagi, Terufumi; Sakamoto, Kotaro; Sogabe, Satoshi; Kamada, Yusuke; Lane, Weston; Snell, Gyorgy; Iwata, Masashi; Goto, Masayuki; Inooka, Hiroshi; Sakamoto, Jun-ichi; Nakada, Yoshihisa; Imaeda, Yasuhiro
Bioorganic & Medicinal Chemistry (2017doi
Design and Optimization of Highly-Selective, Broad Spectrum Fungal CYP51 Inhibitors
Yates, Christopher M.; Garvey, Edward P.; Shaver, Sammy R.; Schotzinger, Robert J.; Hoekstra, William J.
Bioorganic & Medicinal Chemistry Letters (2017doi
Synthesis and Functional Investigations of Computer Designed Novel Cladribine-Like Compounds for the Treatment of Multiple Sclerosis
Yavuz, Serkan; Çetin, Aysu; Akdemir, Atilla; Doyduk, Doğukan; Dişli, Ali; Çelik Turgut, Gurbet; Şen, Alaattin; Yıldırır, Yılmaz
Archiv der Pharmazie (20171700185-n/a doi
TREM2, Microglia, and Neurodegenerative Diseases
Yeh, Felix L.; Hansen, David V.; Sheng, Morgan
Trends in Molecular Medicine (2017doi
Structure based design, synthesis and biological evaluation of amino phosphonate derivatives as human glucokinase activators
Yellapu, Nanda Kumar; Kilaru, Raveendra Babu; Chamarthi, Nagaraju; Sarma, Pvgk; Matcha, Bhaskar
Computational Biology and Chemistry (2017doi
Exonuclease processivity of archaeal replicative DNA polymerase in association with PCNA is expedited by mismatches in DNA
Yoda, Takuya; Tanabe, Maiko; Tsuji, Toshiyuki; Yoda, Takao; Ishino, Sonoko; Shirai, Tsuyoshi; Ishino, Yoshizumi; Takeyama, Haruko; Nishida, Hirokazu
Scientific Reports 7 (201744582 doi
A Proposal for a Structural Model of the Feline Calicivirus Protease Bound to the Substrate Peptide under Physiological Conditions
Yokoyama, Masaru; Oka, Tomoichiro; Takagi, Hirotaka; Kojima, Hirotatsu; Okabe, Takayoshi; Nagano, Tetsuo; Tohya, Yukinobu; Sato, Hironori
Frontiers in Microbiology 8 (20171383
Protein lysine methyltransferase SMYD3 is involved in tumorigenesis through regulation of HER2 homodimerization
Yoshioka, Yuichiro; Suzuki, Takehiro; Matsuo, Yo; Tsurita, Giichiro; Watanabe, Toshiaki; Dohmae, Naoshi; Nakamura, Yusuke; Hamamoto, Ryuji
Cancer Medicine 6 (7) (20171665-1672 doi
Classification of Cytochrome P450 1A2 Inhibitors and Noninhibitors based on Deep Belief Network
Yu, Long; Shi, Xinyu; Tian, Shengwei; Gao, Shuangyin; Li, Li
International Journal of Computational Intelligence and Applications (20171750002 doi
Computer-Aided Drug Design Methods
Sass, Peter; Yu, Wenbo; MacKerell, Alexander D.
 (201785-106 doi
The Search for Potent, Small-Molecule HDACIs in Cancer Treatment: A Decade After Vorinostat
Zagni, Chiara; Floresta, Giuseppe; Monciino, Giulia; Rescifina, Antonio
Medicinal Research Reviews (2017n/a-n/a doi
An Amino Acid in the Stalk Domain of N1 Neuraminidase Is Critical for Enzymatic Activity
Zanin, Mark; Duan, Susu; Wong, Sook-San; Kumar, Gyanendra; Baviskar, Pradyumna; Collin, Emily; Russell, Charles; Barman, Subrata; Hause, Benjamin; Webby, Richard
Journal of Virology 91 (2) (2017doi
Indexing Natural Products for Their Potential Anti-Diabetic Activity: Filtering and Mapping Discriminative Physicochemical Properties
Zeidan, Mouhammad; Rayan, Mahmoud; Zeidan, Nuha; Falah, Mizied; Rayan, Anwar
Molecules 22 (9) (2017doi
Discovery of Novel Phosphodiesterase-2A Inhibitors by Structure-based Virtual Screening, Structural Optimization, and Bioassay
Zhang, Chen; Feng, Ling-Jun; Huang, Yiyou; Wu, Deyan; Li, Zhe; Zhou, Qian; Wu, Yinuo; Luo, Hai-Bin
Journal of Chemical Information and Modeling (2017doi
Structure-based discovery of LpxC inhibitors
Zhang, Jing; Chan, Audrey; Lippa, Blaise; Cross, Jason B.; Liu, Christopher; Yin, Ning; Romero, Jan Antoinette C.; Lawrence, Jonathan; Heney, Ryan; Herradura, Prudencio; Goss, Jennifer; Clark, Cynthia; Abel, Cassandra; Zhang, Yanzhi; Poutsiaka, Katherine M.; Epie, Felix; Conrad, Mary; Mahamoon, Azard; Nguyen, Kien; Chavan, Ajit; Clark, Edward; Li, Tong-chuan; Cheng, Robert K.; Wood, Michael; Andersen, Ole A.; Brooks, Mark; Kwong, Jason; Barker, John; Parr, Ian Barrie; Gu, Yugui; Ryan, M. Dominic; Coleman, Scott; Metcalf Iii, Chester A.
Bioorganic & Medicinal Chemistry Letters (2017doi
Optimization Enhanced Genetic Algorithm-Support Vector Regression for the Prediction of Compound Retention Indices in Gas Chromatography
Zhang, Jun; Zheng, Chun-Hou; Xia, Yi; Wang, Bing; Chen, Peng
Neurocomputing (2017doi
Design, synthesis and biological evaluation of 4-piperazinyl-containing Chidamide derivatives as HDACs inhibitors
Zhang, Qingwei; Lu, Bingliu; Li, Jianqi
Bioorganic & Medicinal Chemistry Letters (2017doi
Characterization of an L-phosphinothricin resistant glutamine synthetase from Exiguobacterium sp. and its improvement
Zhang, Shaowei; Han, Yingkun; Kumar, Ashok; Gao, Haofeng; Liu, Ziduo; Hu, Nan
Applied Microbiology and Biotechnology (20171-9 doi
Design, synthesis and biological evaluation of N-(4-alkoxy-3-cyanophenyl)isonicotinamide/nicotinamide derivatives as novel xanthine oxidase inhibitors
Zhang, Ting-jian; Li, Song-ye; Wang, Lin; Sun, Qi; Wu, Qing-xia; Zhang, Yi; Meng, Fan-hao
European Journal of Medicinal Chemistry (2017doi
Discovery and biological evaluation of some (1H-1,2,3-triazol-4-yl)methoxybenzaldehyde derivatives containing an anthraquinone moiety as potent xanthine oxidase inhibitors
Zhang, Ting-jian; Li, Song-ye; Yuan, Wei-yan; Wu, Qing-xia; Wang, Lin; Yang, Su; Sun, Qi; Meng, Fan-hao
Bioorganic & Medicinal Chemistry Letters (2017doi
Design, synthesis and biological evaluation of 5-(4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl)benzonitrile derivatives as xanthine oxidase inhibitors
Zhang, Ting-jian; Li, Song-ye; Zhang, Yi; Wu, Qing-xia; Meng, Fan-hao
Chemical Biology & Drug Design (2017doi
Synthesis and evaluation of 1-phenyl-1H-1,2,3-triazole-4-carboxylic acid derivatives as xanthine oxidase inhibitors
Zhang, Ting-jian; Wu, Qing-xia; Li, Song-ye; Wang, Lin; Sun, Qi; Zhang, Yi; Meng, Fan-hao; Gao, Hua
Bioorganic & Medicinal Chemistry Letters (2017doi
Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues
Zhang, Weilin; Pei, Jianfeng; Lai, Luhua
Journal of Chemical Information and Modeling (2017doi
A high-performance liquid chromatography-electronic circular dichroism online method for assessing the absolute enantiomeric excess and conversion ratio of asymmetric reactions
Zhang, Xiang; Wang, Mingchao; Li, Li; Yin, Dali
Scientific Reports 7 (201743278 doi
In Silico Modeling on ADME Properties of Natural Products: Classification Models for Blood-Brain Barrier Permeability; its Application to Traditional Chinese Medicine and In Vitro Experimental Validation
Zhang, Xiuqing; Liu, Ting; Fan, Xiaohui; Ai, Ni
Journal of Molecular Graphics and Modelling (2017doi
Transport of anionic azo dyes from aqueous solution to gemini surfactant-modified wheat bran: Synchrotron infrared, molecular interaction and adsorption studies
Zhang, Yan; Huang, Guohe; An, Chunjiang; Xin, Xiaying; Liu, Xia; Raman, Maya; Yao, Yao; Wang, Wenxia; Doble, Mukesh
Science of The Total Environment 595 (2017723-732 doi
Characterization of a novel modification of a CHO-produced mAb: Evidence for the presence of tyrosine sulfation
Zhao, Jia; Saunders, Jason; Schussler, Svetlana Dukleska; Rios, Sandra; Insaidoo, Francis Kobina; Fridman, Aleksandr L.; Li, Huijuan; Liu, Yan-Hui
mAbs (201700-00 doi
α-Mangostin decreases β-amyloid peptides production via modulation of amyloidogenic pathway
Zhao, Lan-Xue; Wang, Yan; Liu, Ting; Wang, Yan-Xia; Chen, Hong-Zhuan; Xu, Jian-Rong; Qiu, Yu
CNS Neuroscience & Therapeutics (2017n/a-n/a doi
Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do
Zhao, Linlin; Wang, Wenyi; Sedykh, Alexander; Zhu, Hao
ACS Omega 2 (6) (20172805-2812 doi
Multipotent AChE and BACE-1 inhibitors for the treatment of Alzheimer's disease: Design, synthesis and bio-analysis of 7-amino-1,4-dihydro-2H-isoquilin-3-one derivates
Zhao, Xiong-jie; Jiang, Yu-ren; Guo, Dong; Gong, Da-min; Zhu, Yao; Deng, You-chao
European Journal of Medicinal Chemistry (2017doi
High-level extracellular expression of κ-carrageenase in Brevibacillus choshinensis for the production of a series of κ-carrageenan oligosaccharides
Zhao, Yujuan; Chi, Zhe; Xu, Yanyan; Shi, Nianci; Chi, Zhenming; Liu, Guanglei
Process Biochemistry (2017doi
Docking-assisted 3D-QSAR studies on xanthones as α-glucosidase inhibitors
Zheng, Xuehua; Zhou, Siyuan; Zhang, Chen; Wu, Deyan; Luo, Hai-Bin; Wu, Yinuo
Journal of Molecular Modeling 23 (9) (2017272 doi
Intrinsic Dynamics of Binding Rail and its Allosteric Effect in the Class I HDACs
Zhou, Jingwei; Huang, Yue; Cheng, Chunyan; Wang, Kai; Wu, Ruibo
Journal of Chemical Information and Modeling (2017doi
Mice species-specific control of hepatocarcinogenesis and metabolism by FGF19/FGF15
Zhou, Mei; Luo, Jian; Chen, Michael; Yang, Hong; Learned, R. Marc; DePaoli, Alex M.; Tian, Hui; Ling, Lei
Journal of Hepatology (2017doi
Design, synthesis and biological evaluation of dual acetylcholinesterase and phosphodiesterase 5A inhibitors in treatment for Alzheimer’s disease
Zhu, Yao; Zhou, Li-yun; Jiang, Yu-ren; Zhao, Xiong-jie; Guo, Dong
Bioorganic & Medicinal Chemistry Letters (2017doi
Virtual screening, SAR and discovery of 5-(indole-3-yl)-2-[(2-nitrophenyl)amino] [1,3,4]-oxadiazole as a novel Bcl-2 inhibitor
Ziedan, Noha I.; Hamdy, Rania; Cavaliere, Alessandra; Kourti, Malamati; Prencipe, Filippo; Brancale, Andrea; Jones, Arwyn T.; Westwell, Andrew D.
Chemical Biology & Drug Design (2017n/a-n/a doi
Phenolic 1,3-diketones attenuate lipopolysaccharide-induced inflammatory response by an alternative magnesium-mediated mechanism
Zusso, Morena; Mercanti, Giulia; Belluti, Federica; Di Martino, Rita Maria Concetta; Pagetta, Andrea; Marinelli, Carla; Brun, Paola; Ragazzi, Eugenio; Lo, Rita; Stifani, Stefano; Giusti, Pietro; Moro, Stefano
British Journal of Pharmacology (2017n/a-n/a doi