title: A highly predictive 3D-QSAR model for binding to the voltage-gated sodium channel: design of potent new ligands.
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 IC₅₀. For example, new compounds 94 and 95 had IC₅₀ values of 129 and 119 nM, respectively.
authors: Department of Chemistry, The University of Alabama at Birmingham, Birmingham, AL 35294, United States.
authors: Congxiang
authors: C
authors: Zha
authors: Department of Psychiatry and Behavioral Neurobiology, The University of Alabama at Birmingham, Birmingham, AL 35294, United States.
authors: George B
authors: GB
authors: Brown
authors: Department of Chemistry, The University of Alabama at Birmingham, Birmingham, AL 35294, United States. Electronic address: wbrou@uab.edu.
authors: Wayne J
authors: WJ
authors: Brouillette
mesh_terms: D008024:Ligands; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D061566:Voltage-Gated Sodium Channels / Q000737:chemistry*
chemical_list: D008024:Ligands; D061566:Voltage-Gated Sodium Channels
keywords: CoMFA model; Nanomolar ligands; Sodium channel