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Titolo:
530 ps molecular dynamics simulation of indoprofen and NS398 with COX-1 and COX-2. Study of perturbative changes in the complexes
Autore:
Sahi, S; Srinivasan, M; Kothekar, V;
Indirizzi:
All India Inst Med Sci, Dept Biophys, New Delhi 110029, India All India Inst Med Sci New Delhi India 110029 s, New Delhi 110029, India
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 498, anno: 2000,
pagine: 133 - 148
SICI:
0166-1280(20000228)498:<133:5PMDSO>2.0.ZU;2-7
Fonte:
ISI
Lingua:
ENG
Soggetto:
NONSTEROIDAL ANTIINFLAMMATORY DRUGS; CYCLOOXYGENASE ACTIVE-SITE; PROSTAGLANDIN-G/H SYNTHASE; ENDOPEROXIDE-H SYNTHASE-1; TIME-DEPENDENT INHIBITION; SELECTIVE-INHIBITION; CRYSTAL-STRUCTURE; H-2 SYNTHASE; BINDING; ACID;
Keywords:
530 ps MD simulation; NS398; indoprofen; COX-1; COX-2; perturbation in enzyme structure; ligand-receptor complexes;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
37
Recensione:
Indirizzi per estratti:
Indirizzo: Kothekar, V All India Inst Med Sci, Dept Biophys, New Delhi 110029, India All India Inst Med Sci New Delhi India 110029 110029, India
Citazione:
S. Sahi et al., "530 ps molecular dynamics simulation of indoprofen and NS398 with COX-1 and COX-2. Study of perturbative changes in the complexes", J MOL ST-TH, 498, 2000, pp. 133-148

Abstract

We report here 530 ps molecular dynamics (MD) simulation results on complexes of two non-steroidal antiinflammatory drugs NS398 and indoprofen with cyclooxygenases (COX-1 and COX-2). Both the drugs were docked manually in the catalytic cavity of the enzymes on the basis of structural information onCOX-1 and COX-2 with different inhibitors using energy grid based in-housedocking program IMF-1, The MD simulations were carried out in vacuum, using force field parameters from PARM96.DAT and distance dependent dielectric constant, with scaling factor for 1-4 electrostatic interaction equal to 2.0. Both energy minimization and MD simulations were carried out using Sander's module of AMBER 5.0 with cut-off distance for non-bonded pair list equal to 8 Angstrom. The time step for integration was 0.001 ps. The non-bondedpair-list was upgraded after every 20 cycles. Analysis of structure based parameters was done using sub-averaged coordinates collected at 2 ps intervals from 330 to 530 ps of MD simulation. Perturbative changes in the enzymes and enzyme-inhibitor complexes were monitored. These are discussed in light of the differential activity of the two drugs. (C) 2000 Elsevier ScienceB.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 12/07/20 alle ore 02:25:22