Institute of New Frontier Research Team, Hallym University, Chuncheon-si 24252, Gangwon-do, Republic of Korea.
Institute for Skeletal Aging & Orthopedic Surgery, Hallym University-Chuncheon Sacred Heart Hospital, Chuncheon-si 24252, Gangwon-do, Republic of Korea.
Drug Discov Today. 2023 Dec;28(12):103798. doi: 10.1016/j.drudis.2023.103798. Epub 2023 Oct 12.
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.
TRPV1 是一种非选择性阳离子通道，对于检测有害刺激（热、酸、辣椒素）至关重要。其在疼痛中的作用使其成为慢性疼痛管理、偏头痛和相关疾病的潜在药物靶点。本文综述了 TRPV1 通道的分子动力学（MD）模拟研究，重点介绍了其门控机制、配体结合位点以及对药物设计的影响。文章还探讨了开发调节剂、SAR 优化和临床试验研究中的挑战。我们努力简洁地呈现 MD 模拟研究结果，重点介绍它们与药物发现的相关性。
