Bioorganic & medicinal chemistry

A highly predictive 3D-QSAR model for binding to the voltage-gated sodium channel: Design of potent new ligands

C Zha, GB Brown, WJ Brouillette

Index: Zha, Congxiang; Brown, George B.; Brouillette, Wayne J. Bioorganic and Medicinal Chemistry, 2014 , vol. 22, # 1 p. 95 - 104

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Citation Number: 2

Abstract

Abstract A comprehensive comparative molecular field analysis (CoMFA) model for the binding of ligands to the neuronal voltage-gated sodium channel was generated based on 67 diverse compounds. Earlier published CoMFA models for this target provided μM ligands, but the improved model described here provided structurally novel compounds with low nM IC 50. For example, new compounds 94 and 95 had IC 50 values of 129 and 119 nM, ...

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