In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations

Bioorganic and Medicinal Chemistry

Volumn 18, Issue 1, 2010, Pages 320-329

  Vistoli, Giulio ^a   Pedretti, Alessandro ^a   Mazzolari, Angelica ^a   Testa, Bernard ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b LAUSANNE UNIVERSITY HOSPITAL   (Switzerland)

Author keywords

Docking analysis; Esterases; Human carboxylesterase 1; Metabolism prediction; Molecular dynamics

Indexed keywords

CARBOXYLESTERASE; CARBOXYLESTERASE 1; ESTER DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; COMPUTER SIMULATION; ENZYME ACTIVITY; ENZYME METABOLISM; ENZYME STRUCTURE; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS;

CARBOXYLIC ESTER HYDROLASES; CATALYTIC DOMAIN; COMPUTER SIMULATION; HUMANS; HYDROPHOBICITY; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; SUBSTRATE SPECIFICITY;

EID: 72049110204     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2009.10.052     Document Type: Article

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