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Titolo:
200 PICOSECOND MOLECULAR-DYNAMICS SIMULATION OF INTERACTION OF NIFEDIPINE WITH 1-2 DIMYRISTOYL PHOSPHATIDYLCHOLINE MEMBRANE
Autore:
KOTHEKAR V; GUPTA D;
Indirizzi:
ALL INDIA INST MED SCI,DEPT BIOPHYS NEW DELHI 110029 INDIA
Titolo Testata:
Indian Journal of Biochemistry & Biophysics
fascicolo: 1, volume: 31, anno: 1994,
pagine: 24 - 30
SICI:
0301-1208(1994)31:1<24:2PMSOI>2.0.ZU;2-1
Fonte:
ISI
Lingua:
ENG
Soggetto:
CALCIUM-CHANNEL; BIOLOGICAL-MEMBRANES; BINARY-MIXTURES; CHOLESTEROL; MODEL; 1,4-DIHYDROPYRIDINE; PHOSPHOLIPIDS; CONFORMATION; VESICLES; PROTEINS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
34
Recensione:
Indirizzi per estratti:
Citazione:
V. Kothekar e D. Gupta, "200 PICOSECOND MOLECULAR-DYNAMICS SIMULATION OF INTERACTION OF NIFEDIPINE WITH 1-2 DIMYRISTOYL PHOSPHATIDYLCHOLINE MEMBRANE", Indian Journal of Biochemistry & Biophysics, 31(1), 1994, pp. 24-30

Abstract

Interaction of calcium channel antagonist nifedipine (Nif) with 1-2 dimyristoyl phosphatidylcholine (DMPC) membrane has been studied using molecular dynamics approach. The simulations for one molecule of nifedipine with four DMPC molecules were carried out for 200 pico seconds (ps) using AMBER (Assisted Model Building with Energy Refinement) 3.0 adopted to CYBER 180/930 computer and changes in the structural parameters of DMPC were compared with those for DMPC monolayer (a matrix of nine molecules) optimized separately. Dynamics simulations for the latter had been carried for 40 ps. Our results show that the drug molecule(Nif) penetrates a discrete depth within the phospholipid matrix causing hydrocarbon chains of lipid molecules to swing that makes enough room for the receptor adjacent to the drug molecule.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/09/20 alle ore 02:33:20