Molecular dynamics and free energy studies of chirality specificity effects on aminobenzo[a]quinolizine inhibitors binding to DPP-IV

Journal of Molecular Modeling

Volumn 19, Issue 3, 2013, Pages 1167-1177

  Wei, Cui ^a   Desheng, Liang ^a   Jian, Gao ^a   Fang, Luo ^a   Lingling, Geng ^a   Mingjuan, Ji ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Aminobenzo a quinolizine inhibitors; Chirality specificity; DPP IV; MM GBSA; Molecular dynamics simulations

Indexed keywords

AMINOBENZO[A]QUINOLIZINE DERIVATIVE; DIPEPTIDYL PEPTIDASE IV INHIBITOR; QUINOLIZINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CALCULATION; CHIRALITY; CONFORMATIONAL TRANSITION; DRUG SPECIFICITY; ENERGY TRANSFER; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; HYDROGEN BOND; IC 50; ISOMER; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; NON INSULIN DEPENDENT DIABETES MELLITUS; PRIORITY JOURNAL; STEREOCHEMISTRY; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

AMINOBENZOATES; DIABETES MELLITUS, TYPE 2; DIPEPTIDYL PEPTIDASE 4; DIPEPTIDYL-PEPTIDASE IV INHIBITORS; DRUG DESIGN; HUMANS; HYDROGEN BONDING; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; QUINOLIZINES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84877154787     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1653-3     Document Type: Article

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