{"title":"Recent advances in computational studies on voltage-gated sodium channels: Drug design and mechanism studies","authors":"Gaoang Wang, Lei Xu, Haiyi Chen, Yifei Liu, Peichen Pan, Tingjun Hou","doi":"10.1002/wcms.1641","DOIUrl":null,"url":null,"abstract":"<p>Voltage-gated sodium channels (VGSCs/Na<sub>v</sub>s), which control the flow of Na<sup>+</sup> and affect the generation of action potentials (APs), have been regarded as essential targets for many diseases. The biological and pharmacological functions of VGSCs have been extensively studied and many efforts have been made to discover and design ligands of VGSCs as potential therapies. Here, we summarize the recent and representative studies of VGSCs from the perspective of computer-aided drug design (CADD) and molecular modeling, including the structural biology of VGSCs, virtual screening and drug design toward VGSCs based on CADD, and functional studies using molecular modeling technologies. Furthermore, we conclude the achievements that have been made in the field of VGSCs and discuss the shortcomings found in previous studies. We hope that this review can provide some inspiration and reference for future investigations of VGSCs and drug design.</p><p>This article is categorized under:\n </p>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":null,"pages":null},"PeriodicalIF":16.8000,"publicationDate":"2022-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.1641","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1
Abstract
Voltage-gated sodium channels (VGSCs/Navs), which control the flow of Na+ and affect the generation of action potentials (APs), have been regarded as essential targets for many diseases. The biological and pharmacological functions of VGSCs have been extensively studied and many efforts have been made to discover and design ligands of VGSCs as potential therapies. Here, we summarize the recent and representative studies of VGSCs from the perspective of computer-aided drug design (CADD) and molecular modeling, including the structural biology of VGSCs, virtual screening and drug design toward VGSCs based on CADD, and functional studies using molecular modeling technologies. Furthermore, we conclude the achievements that have been made in the field of VGSCs and discuss the shortcomings found in previous studies. We hope that this review can provide some inspiration and reference for future investigations of VGSCs and drug design.
电压门控钠通道(VGSCs/Navs)控制Na+的流动并影响动作电位(ap)的产生，被认为是许多疾病的重要靶点。VGSCs的生物学和药理学功能已经得到了广泛的研究，人们已经努力发现和设计VGSCs的配体作为潜在的治疗方法。本文从计算机辅助药物设计(computer-aided drug design, CADD)和分子建模的角度，综述了近年来具有代表性的VGSCs研究进展，包括VGSCs的结构生物学研究、基于CADD的VGSCs虚拟筛选和药物设计研究以及基于分子建模技术的VGSCs功能研究。此外，我们总结了VGSCs领域的研究成果，并讨论了以往研究中发现的不足。希望本文的综述能为今后VGSCs的研究和药物设计提供一些启示和参考。本文分类如下:
期刊介绍：
Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.
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