Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors

Lorena Meneses,Sebastian Cuesta Hoyos,Guillermo Salgado Morán,Patricio Muñoz C.,Lorena Gerli Candia,Luis H. Mendoza-Huizar,Assia Belhassan

Computational and Theoretical Chemistry（2021）

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摘要

•Pregabalin produces tighter interactions compared with R-pregabalin and gabapentin.•The interaction with Arg217 is key for pregabalin action mechanism.•Pregabalin-Arg217 affinity is due to hydrogen bonds and electrostatic interactions.

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关键词

Voltage-gated calcium channels,Pregabalin,R-pregabalin,Gabapentin,Molecular Docking

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