Binding conformation of 2-oxoamide inhibitors to group IVA cytosolic phospholipase A2 Determined by molecular docking combined with molecular dynamics

Journal of Chemical Information and Modeling

Volumn 52, Issue 1, 2012, Pages 243-254

  Mouchlis, Varnavas D ^a   Michopoulou, Vasiliki ^a   Constantinou Kokotou, Violetta ^b   Mavromoustakos, Thomas ^a   Dennis, Edward A ^c   Kokotos, George ^a  

^a UNIVERSITY OF ATHENS   (Greece)

^b AGRICULTURAL UNIVERSITY OF ATHENS   (Greece)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DRUG PRODUCTS; ENZYMES; MASS SPECTROMETRY; MOLECULAR MODELING;

BINDING CONFORMATIONS; CYTOSOLIC PHOSPHOLIPASE; DOCKING CALCULATIONS; ENZYME ACTIVE SITES; INHIBITORY ACTIVITY; MOLECULAR DYNAMICS SIMULATIONS; SMALL MOLECULE INHIBITOR; STATISTICAL CORRELATION;

MOLECULAR DYNAMICS;

ANTIINFLAMMATORY AGENT; ENZYME INHIBITOR; OXOAMIDE; PHOSPHOLIPASE A2 GROUP IV; PYRIDINE DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; CONFORMATION; DRUG ANTAGONISM; DRUG DESIGN; DRUG DEVELOPMENT; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; HUMAN; MOLECULAR DYNAMICS; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ANTI-INFLAMMATORY AGENTS; CATALYTIC DOMAIN; DRUG DESIGN; DRUG DISCOVERY; ENZYME INHIBITORS; GROUP IV PHOSPHOLIPASES A2; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PYRIDINES; STRUCTURE-ACTIVITY RELATIONSHIP; SUBSTRATE SPECIFICITY;

EID: 84858029785     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2005093     Document Type: Article

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