Selectivity analysis of 5-(arylthio)-2,4-diaminoquinazolines as inhibitors of Candida albicans dihydrofolate reductase by molecular dynamics simulations

Journal of Computer-Aided Molecular Design

Volumn 14, Issue 5, 2000, Pages 495-506

  Gokhale, Vijay M ^a   Kulkarni, Vithal M ^a  

^a UNIVERSITY OF MUMBAI   (India)

Author keywords

Docking analysis; Fungal DHFR; Selective inhibitors; Selectivity index

Indexed keywords

CANDIDA; CONFORMATIONS; ENZYME ACTIVITY; HYDROGEN BONDS; YEAST;

ACTIVE SITE; ALBICANS; CANDIDA ALBICANS; DIHYDROFOLATE REDUCTASE; DOCKING ANALYSE; DYNAMICS SIMULATION; ENERGY DIFFERENCES; FUNGAL DIHYDROFOLATE REDUCTASE; SELECTIVE INHIBITORS; SELECTIVITY INDEX;

MOLECULAR DYNAMICS;

2,4 DIAMINOQUINAZOLINE DERIVATIVE; DIHYDROFOLATE REDUCTASE; DIHYDROFOLATE REDUCTASE INHIBITOR; FUNGAL ENZYME; MORPHOLINE DERIVATIVE; QUINAZOLINE; REDUCED NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE;

ARTICLE; BINDING SITE; CANDIDA ALBICANS; CONTROLLED STUDY; DRUG ACTIVITY; DRUG BINDING; DRUG INHIBITION; DRUG INTERACTION; DRUG POTENCY; DRUG SELECTIVITY; DRUG STRUCTURE; FUNGUS; HUMAN; HYDROGEN BOND; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL;

EID: 0034083218     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008189724803     Document Type: Article

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