Identification of Novel Inhibitors of Mycobacterium tuberculosis PknG Using Pharmacophore Based Virtual Screening, Docking, Molecular Dynamics Simulation, and Their Biological Evaluation

Journal of Chemical Information and Modeling

Volumn 55, Issue 6, 2015, Pages 1120-1129

  Singh, Nidhi ^a   Tiwari, Sameer ^a   Srivastava, Kishore K ^a,b   Siddiqi, Mohammad Imran ^a,b  

^a CENTRAL DRUG RESEARCH INSTITUTE   (India)

^b ACADEMY OF SCIENTIFIC AND INNOVATIVE RESEARCH ACSIR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BIOINFORMATICS; CELL SIGNALING; MACROPHAGES; PHARMACODYNAMICS;

ANTIBIOTIC RESISTANCE; BIOLOGICAL EVALUATION; DESIGN AND OPTIMIZATION; MOLECULAR DYNAMICS SIMULATIONS; MYCOBACTERIAL CELLS; MYCOBACTERIUM TUBERCULOSIS; POTENTIAL INHIBITORS; SER/THR PROTEIN KINASE;

MOLECULAR DYNAMICS;

ADENOSINE TRIPHOSPHATE; BACTERIAL PROTEIN; PROTEIN KINASE G, MYCOBACTERIUM TUBERCULOSIS; PROTEIN KINASE INHIBITOR; PROTEIN SERINE THREONINE KINASE;

ANTAGONISTS AND INHIBITORS; BINDING SITE; CELL LINE; CHEMISTRY; COMPUTER INTERFACE; DRUG SCREENING; ENZYMOLOGY; HUMAN; MACROPHAGE; METABOLISM; MICROBIOLOGY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MYCOBACTERIUM TUBERCULOSIS; PHYSIOLOGY; PROCEDURES; PROTEIN CONFORMATION;

ADENOSINE TRIPHOSPHATE; BACTERIAL PROTEINS; BINDING SITES; CELL LINE; DRUG EVALUATION, PRECLINICAL; HUMANS; MACROPHAGES; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MYCOBACTERIUM TUBERCULOSIS; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; PROTEIN-SERINE-THREONINE KINASES; USER-COMPUTER INTERFACE;

EID: 84934903776     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00150     Document Type: Article

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