A Combined Ligand- and Structure-Based Virtual Screening To Identify Novel NaV1.2 Blockers: In Vitro Patch Clamp Validation and In Vivo Anticonvulsant Activity

J Chem Inf Model. 2023 Nov 27;63(22):7083-7096. doi: 10.1021/acs.jcim.3c00645. Epub 2023 Nov 2.

Abstract

Epilepsy is a neurological disorder characterized by recurrent seizures that arise from abnormal electrical activity in the brain. Voltage-gated sodium channels (NaVs), responsible for the initiation and propagation of action potentials in neurons, play a critical role in the pathogenesis of epilepsy. This study sought to discover potential anticonvulsant compounds that interact with NaVs, specifically, the brain subtype hNaV1.2. A ligand-based QSAR model and a docking model were constructed, validated, and applied in a parallel virtual screening over the DrugBank database. Montelukast, Novobiocin, and Cinnarizine were selected for in vitro testing, using the patch-clamp technique, and all of them proved to inhibit hNaV1.2 channels heterologously expressed in HEK293 cells. Two hits were evaluated in the GASH/Sal model of audiogenic seizures and demonstrated promising activity, reducing the severity of sound-induced seizures at the doses tested. The combination of ligand- and structure-based models presents a valuable approach for identifying potential NaV inhibitors. These findings may provide a basis for further research into the development of new antiseizure drugs for the treatment of epilepsy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anticonvulsants* / pharmacology
  • Anticonvulsants* / therapeutic use
  • Epilepsy* / drug therapy
  • HEK293 Cells
  • Humans
  • Ligands
  • NAV1.7 Voltage-Gated Sodium Channel
  • Seizures / drug therapy

Substances

  • Anticonvulsants
  • Ligands
  • NAV1.7 Voltage-Gated Sodium Channel