Computer-aided identification of novel DprE1 inhibitors as potential anti-TB lead compounds: A hybrid virtual-screening and molecular dynamics approach

Letters in Drug Design and Discovery

Volumn 12, Issue 4, 2015, Pages 302-313

  Maharaj, Yushir ^a   Bhakat, Soumendranath ^a   Soliman, Mahmoud E S ^a,b  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b UNIVERSITY OF BATH   (United Kingdom)

Author keywords

Computer aided drug design; DprE1 inhibitors; Hybrid virtual screening; Molecular dynamics

Indexed keywords

BACTERIAL ENZYME; CT 319; DPRE1 ENZYME; ENZYME INHIBITOR; LIGAND; LYSINE; TUBERCULOSTATIC AGENT; UNCLASSIFIED DRUG; ZINC 70975808; ZINC 79441587;

ARTICLE; BINDING AFFINITY; BINDING FREE ENERGY; BINDING SITE; CHEMICAL PARAMETERS; COMPUTER AIDED DESIGN; COMPUTER MODEL; DRUG DESIGN; DRUG DEVELOPMENT; DRUG IDENTIFICATION; DRUG SCREENING; DRUG STABILITY; DRUG STRUCTURE; ENZYME ACTIVE SITE; ENZYME SUBSTRATE COMPLEX; HYDROGEN BOND; IN VITRO STUDY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MYCOBACTERIUM TUBERCULOSIS; PRIORITY JOURNAL; TUBERCULOSIS;

EID: 84926428661     PISSN: 15701808     EISSN: 1875628X     Source Type: Journal    
DOI: 10.2174/1570180811666141001005536     Document Type: Article

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