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
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
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
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
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
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
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
cGAP-PNA MULTIVALENT PEPTIDE NUCLEIC ACID LIGAND DISPLAY
Appella, Daniel H. (Rockville, MD, US), Dix, Andrew V. (Eugene, OR, US), Englund, Ethan (Germantown, MD, US), Rosenker, Kara George (Rockville, MD, US)
 (2017)
Integrin Antagonists
Arnaout, Amin M. (Chestnut Hill, MA, US)
 (2017)
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
CCR2 ANTAGONIST PEPTIDES
Combadiere, Christophe (Magny Le Hongre, FR), Sennlaub, Florian (Paris, FR), Auvynet, Constance (Paris, FR), Chemtob, Sylvain (Cote St Luc, CA), Quiniou, Christiane (Montreal, CA)
 (2017)
The Development of CK2 Inhibitors: From Traditional Pharmacology to in Silico Rational Drug Design
Cozza, Giorgio
Pharmaceuticals 10 (1) (2017doi
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
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
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
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
MUTANT SMOOTHENED AND METHODS OF USING THE SAME
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)
 (2017)
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
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
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
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
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
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
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
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 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
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
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
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
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
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)
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
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
Monocyclic, Thieno, Pyrido, and Pyrrolo Pyrimidine Compounds and Methods of Use and Manufacture of the Same
Gangjee, Aleem (Allison Park, PA, US)
 (2017)
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
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
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
Expression, purification and characterization of human cytosolic sulfotransferase (SULT) 1C4
Guidry Amber, L.; Tibbs Zachary, E.; Runge-Morris, Melissa; Falany Charles, N.
 (2017doi
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
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
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
ENGINEERED CRY6A INSECTICIDAL PROTEINS
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)
 (2017)
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Classification and Lineage Tracing of SH2 Domains Throughout Eukaryotes
Machida, Kazuya; Liu, Bernard A.; Liu, Bernard A.
 (201759-75 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
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
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
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
Antibody H3 Structure Prediction
Marks, C.; Deane, C. M.
Computational and Structural Biotechnology Journal (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
Energy Harvesting in Nanonetworks
Suzuki, Junichi; Nakano, Tadashi; Moore, Michael John; Mohrehkesh, Shahram; Weigle, Michele C.; Das, Sajal K.
 (2017319-347 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
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
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
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
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
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
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
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
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
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
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
GLUCOSYLTRANSFERASE AMINO ACID MOTIFS FOR ENZYMATIC PRODUCTION OF LINEAR POLY ALPHA-1,3-GLUCAN
Payne, Mark S. (Wilmington, DE, US), Brun, Yefim (Wilmington, DE, US), Bott, Richard R. (Burlingame, CA, US)
 (2017)
MODIFIED GLUCOSYLTRANSFERASES FOR PRODUCING BRANCHED ALPHA-GLUCAN POLYMERS
Payne, Mark S. (WILMINGTON, DE, US), Brun, Yefim (WILMINGTON, DE, US), Bott, Richard R. (Burlingame, CA, US)
 (2017)
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
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
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
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
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
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
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
BINDING FUNCTION 3 (BF3) SITE COMPOUNDS AS THERAPEUTICS AND METHODS FOR THEIR USE
Rennie, Paul (Richmond, CA), Tcherkassov, Artem (Vancouver, CA), Young, Robert N. (Burnaby, US), Andre, Christophe M. (Laissac, FR)
 (2017)
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
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
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
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
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
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
FLAGELLAR AND NEEDLE COMPLEX (INJECTOSOME) LOOP AS ANTI BACTERIAL DRUG TARGET
Samatey, Fadel Alexis (Kunigami-gun, JP), Meshcheryakov, Vladimir A. (Kunigami-gun, JP), Matsunami, Hideyuki (Kunigami-gun, JP), Kitao, Akio (Tokyo, JP)
 (2017)
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
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
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
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
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
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
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
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
‘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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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