Free energy perturbation approach to the critical assessment of selective cyclooxygenase-2 inhibitors

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 1, 2005, Pages 17-31

  Park, Hwangseo ^a   Lee, Sangyoub ^a  

^a Seoul National University   (South Korea)

Author keywords

Cyclocoxygenase inhibitors; Force field design; Free energy perturbation; Molecular dynamics simulation; Selectivity

Indexed keywords

AMINO ACIDS; ENZYMES; FREE ENERGY; HYDROGEN BONDS; HYDROPHOBICITY;

CYCLOCOXYGENASE INHIBITOR; CYCLOOXYGENASE 2; DYNAMICS SIMULATION; FIELD DESIGN; FORCE FIELD DESIGN; FORCEFIELDS; FREE ENERGY PERTURBATION; MOLECULAR DYNAMIC SIMULATION; SELECTIVE INHIBITORS; SELECTIVITY;

MOLECULAR DYNAMICS;

4 [5 (4 BROMOPHENYL) 3 TRIFLUOROMETHYL 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; 5 BROMO 2 (4 FLUOROPHENYL) 3 (4 METHYLSULFONYLPHENYL)THIOPHENE; CELECOXIB; CYCLOOXYGENASE 1 INHIBITOR; CYCLOOXYGENASE 2 INHIBITOR; ETORICOXIB; INDOMETACIN; N (2 CYCLOHEXYLOXY 4 NITROPHENYL)METHANESULFONAMIDE; PIROXICAM; ROFECOXIB; TENOXICAM; VALDECOXIB;

AMINO ACID SEQUENCE; AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; BINDING SITE; COMPUTER PROGRAM; DRUG DESIGN; DRUG RECEPTOR BINDING; DRUG SCREENING; DRUG STRUCTURE; ENANTIOSELECTIVITY; ENZYME INHIBITION; HYDROGEN BOND; HYDROPHOBICITY; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; SEQUENCE ALIGNMENT;

EID: 20344396413     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-0098-5     Document Type: Article

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