Insights from molecular dynamics simulations of TRPV1 channel modulators in pain

被引：5

作者：

Dewaker, Varun ^{[1
]}

Sharma, Ashish R. ^{[2
]}

Debnath, Utsab ^{[3
]}

Park, Sung Taek ^{[1
,4
,6
]}

Kim, Hyeong Su ^{[1
,5
,6
]}

机构：

[1] Hallym Univ, Inst New Frontier Res Team, Chuncheon Si 24252, Gangwon Do, South Korea

[2] Hallym Univ, Chuncheon Sacred Heart Hosp, Inst Skeletal Aging & Orthoped Surg, Chunchon Si 24252, Gangwon Do, South Korea

[3] UPES, Sch Hlth Sci & Technol, Dehra Dun 248007, Uttarakhand, India

[4] Hallym Univ, Med Ctr, Coll Med, Dept Obstet & Gynecol,Kangnam Sacred Heart Hosp, Seoul 07441, South Korea

[5] Hallym Univ, Med Ctr, Kangnam Sacred Heart Hosp, Div Hematooncol,Dept Internal Med,Coll Med, Seoul 07441, South Korea

[6] EIONCELL Inc, Chunchon 24252, South Korea

来源：

DRUG DISCOVERY TODAY | 2023年 / 28卷 / 12期

基金：

新加坡国家研究基金会;

关键词：

TRPV1; molecular dynamics simulation; ion channel; gating; cations; capsaicin; VANILLOID TYPE-1 TRPV1; CAPSAICIN-RECEPTOR; ION-CHANNEL; DRUG DISCOVERY; ACTIVATION; MECHANISM; BINDING; AGONIST; ANALOGS; ANTAGONISTS;

D O I：

10.1016/j.drudis.2023.103798

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

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.

引用

页数：19

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