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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
12
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pubmed:dateCreated |
2001-6-19
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pubmed:abstractText |
Computational studies have yielded an analysis of the contributions to the free energy difference between the binding of celecoxib to COX-1 and to COX-2. The energetic and structural results point to the Ile to Val mutation at residue 523 as the key contributor to COX-2 selectivity; unfavorable steric contact between a sulfonamide oxygen and the delta methyl group of Ile523 destabilizes the complex with COX-1. The His to Arg change at residue 513 is less significant.
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pubmed:grant |
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
http://linkedlifedata.com/resource/pubmed/chemical/Anti-Inflammatory Agents...,
http://linkedlifedata.com/resource/pubmed/chemical/Antineoplastic Agents,
http://linkedlifedata.com/resource/pubmed/chemical/Cyclooxygenase 1,
http://linkedlifedata.com/resource/pubmed/chemical/Cyclooxygenase 2,
http://linkedlifedata.com/resource/pubmed/chemical/Cyclooxygenase 2 Inhibitors,
http://linkedlifedata.com/resource/pubmed/chemical/Cyclooxygenase Inhibitors,
http://linkedlifedata.com/resource/pubmed/chemical/Isoenzymes,
http://linkedlifedata.com/resource/pubmed/chemical/Membrane Proteins,
http://linkedlifedata.com/resource/pubmed/chemical/PTGS1 protein, human,
http://linkedlifedata.com/resource/pubmed/chemical/PTGS2 protein, human,
http://linkedlifedata.com/resource/pubmed/chemical/Prostaglandin-Endoperoxide Synthases,
http://linkedlifedata.com/resource/pubmed/chemical/Pyrazoles,
http://linkedlifedata.com/resource/pubmed/chemical/Sulfonamides,
http://linkedlifedata.com/resource/pubmed/chemical/celecoxib
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pubmed:status |
MEDLINE
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pubmed:month |
Jun
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pubmed:issn |
0960-894X
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:day |
18
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pubmed:volume |
11
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
1541-4
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pubmed:dateRevised |
2007-11-14
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pubmed:meshHeading |
pubmed-meshheading:11412976-Amino Acid Substitution,
pubmed-meshheading:11412976-Anti-Inflammatory Agents, Non-Steroidal,
pubmed-meshheading:11412976-Antineoplastic Agents,
pubmed-meshheading:11412976-Cyclooxygenase 1,
pubmed-meshheading:11412976-Cyclooxygenase 2,
pubmed-meshheading:11412976-Cyclooxygenase 2 Inhibitors,
pubmed-meshheading:11412976-Cyclooxygenase Inhibitors,
pubmed-meshheading:11412976-Humans,
pubmed-meshheading:11412976-Isoenzymes,
pubmed-meshheading:11412976-Membrane Proteins,
pubmed-meshheading:11412976-Models, Molecular,
pubmed-meshheading:11412976-Monte Carlo Method,
pubmed-meshheading:11412976-Prostaglandin-Endoperoxide Synthases,
pubmed-meshheading:11412976-Protein Binding,
pubmed-meshheading:11412976-Pyrazoles,
pubmed-meshheading:11412976-Sulfonamides,
pubmed-meshheading:11412976-Thermodynamics
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pubmed:year |
2001
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pubmed:articleTitle |
Rationale for the observed COX-2/COX-1 selectivity of celecoxib from Monte Carlo simulations.
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pubmed:affiliation |
Department of Chemistry, Yale University, New Haven, CT 06520, USA.
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pubmed:publicationType |
Journal Article,
Research Support, U.S. Gov't, P.H.S.
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