New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening

Journal of Molecular Modeling

Volumn 16, Issue 4, 2010, Pages 693-712

  Kumar, Ashutosh ^a   Siddiqi, Mohammad Imran ^a,b   Miertus, Stanislav ^b  

^a CENTRAL DRUG RESEARCH INSTITUTE   (India)

^b UNIDO   (Italy)

Author keywords

3D pharmacophore; Molecular docking; Molecular fingerprints; QSAR; Type II dehydroquinase

Indexed keywords

ANTIMYCOBACTERIAL AGENT; LIGAND; MOLECULAR SCAFFOLD; TYPE II DEHYDROQUINASE INHIBITOR; UNCLASSIFIED DRUG; 3 DEHYDROQUINATE DEHYDRATASE; 3-DEHYDROQUINATE DEHYDRATASE; BACTERIAL PROTEIN; HYDROLYASE; TUBERCULOSTATIC AGENT;

ARTICLE; BINDING AFFINITY; CHEMICAL MODIFICATION; CHEMICAL STRUCTURE; MOLECULAR DOCKING; MOLECULAR WEIGHT; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PHARMACOPHORE; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCREENING; STRUCTURE ANALYSIS; SUBSTITUTION REACTION; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG DESIGN; DRUG EFFECT; ENZYMOLOGY; STRUCTURE ACTIVITY RELATION;

MYCOBACTERIUM TUBERCULOSIS;

ANTITUBERCULAR AGENTS; BACTERIAL PROTEINS; COMPUTER SIMULATION; DRUG DESIGN; HYDRO-LYASES; LIGANDS; MYCOBACTERIUM TUBERCULOSIS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77954600569     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0595-x     Document Type: Article

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