Molecular modelling of the differential interaction between several non-steroidal anti-inflammatory drugs and human prostaglandin endoperoxide H synthase-2 (h-PGHS-2)

Journal of Molecular Graphics and Modelling

Volumn 20, Issue 4, 2002, Pages 329-343

  Pouplana, R ^a   Lozano, J J ^b   Ruiz, J ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b MOUNT SINAI SCHOOL OF MEDICINE   (United States)

Author keywords

Anti inflammatory agents; COX 2; Cyclooxygenase inhibitors; Docking; h PGHS 2; Molecular dynamics; Molecular modelling; NSAIDs; QSAR modelling

Indexed keywords

COMPUTER SIMULATION; DRUG PRODUCTS; ELECTROSTATICS; HYDROGEN BONDS; MOLECULAR DYNAMICS; X RAY CRYSTALLOGRAPHY;

MOLECULAR MODELING;

ENZYMES;

5 (4 FLUOROPHENYL) 1 [(4 METHYLSULFONYL)PHENYL] 3 TRIFLUOROMETHYLPYRAZOLE; ARGININE; DICLOFENAC; FLURBIPROFEN; GLUTAMIC ACID; INDOMETACIN; KETOPROFEN; MECLOFENAMIC ACID; MEFENAMIC ACID; N (2 CYCLOHEXYLOXY 4 NITROPHENYL)METHANESULFONAMIDE; NAPROXEN; NONSTEROID ANTIINFLAMMATORY AGENT; PROSTAGLANDIN ENDOPEROXIDE H2 SYNTHASE; PROSTAGLANDIN SYNTHASE; TYROSINE; UNCLASSIFIED DRUG;

AUTOMATION; CALCULATION; CONFERENCE PAPER; DOSE TIME EFFECT RELATION; DRUG ACTIVITY; DRUG BINDING; DRUG STRUCTURE; ENZYME ACTIVE SITE; ENZYME BINDING; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; SEQUENCE HOMOLOGY; SIMULATION; STRUCTURE ANALYSIS; X RAY CRYSTALLOGRAPHY;

ANTI-INFLAMMATORY AGENTS, NON-STEROIDAL; COMPUTER GRAPHICS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITORS; CYCLOOXYGENASE INHIBITORS; DICLOFENAC; ENERGY TRANSFER; FLURBIPROFEN; HUMANS; INDOMETHACIN; ISOENZYMES; KETOPROFEN; MECLOFENAMIC ACID; MEFENAMIC ACID; MEMBRANE PROTEINS; MODELS, MOLECULAR; NAPROXEN; NITROBENZENES; PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES; PYRAZOLES; SULFONAMIDES;

EID: 0036136418     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00133-4     Document Type: Conference Paper

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