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Papers of the Week

Papers: 14 Oct 2023 - 20 Oct 2023

2023 Oct 12

Drug Discov Today


Insights from molecular dynamics simulations of TRPV1 channel modulators in pain.


Dewaker V, Sharma AR, Debnath U, Taek Park S, Su Kim H


TRPV1 is a nonselective cation channel vital for detecting noxious stimuli (heat, acid, capsaicin). Its role in pain makes it a potential drug target for chronic pain management, migraines, and related disorders. This review updates molecular dynamics (MD) simulation studies on the TRPV1 channel, focusing on its gating mechanism, ligand-binding sites, and implications for drug design. The article also explores challenges in developing modulators, SAR optimization, and clinical trial studies. Efforts have been undertaken to concisely present MD simulation findings, with a focus on their relevance to drug discovery. Teaser This article provides valuable insight into TRPV1’s role in drug discovery. It covers sequence comparisons, structure-activity relationships of diverse compounds, molecular dynamics simulation insights, and the clinical potential for pain modulation.