Insights from molecular dynamics simulations of TRPV1 channel modulators in pain

•The study discusses.•TRPV1-6 Sequence Comparisons.•SAR and Lead Optimization.•MD Simulation Insights.•Clinical potential. 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...

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Bibliographic Details
Published in:Drug discovery today 2023-12, Vol.28 (12), p.103798-103798, Article 103798
Main Authors: Dewaker, Varun, Sharma, Ashish R., Debnath, Utsab, Park, Sung Taek, Kim, Hyeong Su
Format: Article
Language:English
Subjects:
Binding Sites
capsaicin
Capsaicin - pharmacology
cations
gating
Humans
ion channel
Molecular Dynamics Simulation
Pain - drug therapy
TRPV Cation Channels - metabolism
TRPV1
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Summary:•The study discusses.•TRPV1-6 Sequence Comparisons.•SAR and Lead Optimization.•MD Simulation Insights.•Clinical potential. 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.
ISSN:1359-6446
1878-5832
DOI:10.1016/j.drudis.2023.103798