Blocking of the nicotinic acetylcholine receptor ion channel by chlorpromazine, a noncompetitive inhibitor: A molecular dynamics simulation study

Article Abstract:

The blocking mechanism of noncompetitive inhibitors to the ion channel pore of the nAChR is explored at the atomic level using both conventional and steered molecular dynamics (MD) simulations. The conventional molecular dynamics (MD) simulation of chlorpromazine (CPZ) at its identified binding site demonstrates that the binding of CPZ not only blocks ion transport through the channel but also markedly inhibits the conformational transitions of the channel, necessary for nAChR to carry out its biological function.

Science & research, Research, Nicotinic receptors, Structure, Chlorpromazine

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Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods

Article Abstract:

The binding free energy between the rat intestinal fatty acid binding protein (IFABP) and palmitic acid (PA) which were studied by applying molecular dynamics (MD) and molecular mechanics Poisson-Botlzmann surface area (MM-PBSA) method is described.

Analysis, Alanine, Binding energy, Chemical properties

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