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Titolo:
CONFORMATION OF NIFEDIPINE IN HYDRATED 1,2-DI-MYRISTOYL-SN-GLYCERO-3-PHOSPHORYLCHOLINE BILAYER MOLECULAR-DYNAMICS SIMULATION
Autore:
GUPTA D; KOTHEKAR V;
Indirizzi:
ALL INDIA INST MED SCI,DEPT BIOPHYS NEW DELHI 110029 INDIA ALL INDIA INST MED SCI,DEPT BIOPHYS NEW DELHI 110029 INDIA
Titolo Testata:
Journal of Biosciences
fascicolo: 2, volume: 22, anno: 1997,
pagine: 177 - 192
SICI:
0250-5991(1997)22:2<177:CONIH1>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
CALCIUM-CHANNEL ANTAGONISTS; LIPID BILAYER; PHOSPHOLIPID-BILAYER; BIOLOGICAL-MEMBRANES; COMPUTER-SIMULATION; LIQUID-CRYSTAL; HEAD GROUP; BINDING; 1,4-DIHYDROPYRIDINE; MODEL;
Keywords:
NIFEDIPINE; DMPC; COMPUTER SIMULATION; MOLECULAR DYNAMICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
53
Recensione:
Indirizzi per estratti:
Citazione:
D. Gupta e V. Kothekar, "CONFORMATION OF NIFEDIPINE IN HYDRATED 1,2-DI-MYRISTOYL-SN-GLYCERO-3-PHOSPHORYLCHOLINE BILAYER MOLECULAR-DYNAMICS SIMULATION", Journal of Biosciences, 22(2), 1997, pp. 177-192

Abstract

The conformation of nifedipine, a cardiac and smooth muscle calcium ion channel antagonist is studied in a hydrated bilayer of forty nine 1,2-di-myristoyl-sn-glycero-3-phosphorylcholine (DMPC) molecules using molecular dynamics (MD) simulation technique. The simulation was carried out in conditions of constant number, volume and temperature (NVT) at 310 K, which is above the liquid crystalline (L alpha) transition temperature of DMPC, The periodic boundary conditions were applied in three-dimensions, Thus the model represented an infinite bilayer, The important geometric parameters characteristic to DMPC and nifedipine molecules were calculated and compared with other theoretical and experimental results pertaining to nifedipine and other related dihydrophyridine (DHP) analogues. Our results suggest that conformational parameters required for antagonist activity are fairly conserved during the interaction of nifedipine with DMPC bilary and bilayer stabilizes the drug conformation in the bioactive form.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/09/20 alle ore 04:50:22