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.
Subject(s)
Computer Simulation , Dimyristoylphosphatidylcholine/chemistry , Membranes, Artificial , Models, Molecular , Nifedipine/chemistry , Time FactorsABSTRACT
Trata-se de uma revisäo sucinta do tratamento da hipertensäo e dos novos antihipertensivos diidropiridínicos bloqueadores do canal de cálcio, bem como das relaçöes estrutura química - atividade biológica e mecanismo de açäo destes fármacos