Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity

Journal of Computational Chemistry

Volumn 31, Issue 4, 2010, Pages 739-751

  Tawari, Nilesh R ^a   Degani, Mariam S ^a  

^a UNIVERSITY OF MUMBAI   (India)

Author keywords

Antitubercular; Electronic feature; Lowest unoccupied molecular orbital (LUMO); Molecular electrostatic profile (MESP); Nitroaromatic

Indexed keywords

3D-QSAR; ACTIVE COMPOUNDS; ANTITUBERCULAR; ANTITUBERCULAR AGENTS; AROMATIC RINGS; CORRELATION COEFFICIENT; EFFICIENT DESIGNS; ELECTRON ACCEPTOR; FEATURE ANALYSIS; FURAN RING; ISOXAZOLES; LOWEST UNOCCUPIED MOLECULAR ORBITAL; LUMO ENERGY; NEGATIVE POTENTIAL; NEGATIVE VALUES; NITRO GROUP; NITROAROMATIC COMPOUND; NITROREDUCTASES; OXYGEN ATOM; PHARMACOPHORE MAPPING; PHARMACOPHORE MODELS; PHARMACOPHORES; PREDICTIVE POWER; PRODRUGS; TEST SETS; TRAINING SETS;

AROMATIC COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTROSTATICS; MOLECULAR GRAPHICS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR OXYGEN; ORGANIC POLLUTANTS; THREE DIMENSIONAL;

PHARMACODYNAMICS;

NITRO DERIVATIVE; NITROREDUCTASE; PRODRUG; TUBERCULOSTATIC AGENT;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG ANTAGONISM; ENZYMOLOGY; MICROBIOLOGICAL EXAMINATION; MYCOBACTERIUM TUBERCULOSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATIC ELECTRICITY; STEREOISOMERISM;

ANTITUBERCULAR AGENTS; COMPUTER SIMULATION; MICROBIAL SENSITIVITY TESTS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; MYCOBACTERIUM TUBERCULOSIS; NITRO COMPOUNDS; NITROREDUCTASES; PRODRUGS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STATIC ELECTRICITY; STEREOISOMERISM;

EID: 76249119957     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21371     Document Type: Article

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