SARS-CoV-2引起的COVID-19大流行的全球影响需要创新策略来快速开发有效的治疗方法。计算方法,比如分子建模,分子动力学模拟,和人工智能,已经成为药物发现过程中不可或缺的工具。这篇综述旨在全面概述这些计算方法及其在COVID-19抗病毒药物设计中的应用。从基于配体和基于结构的药物发现的检查开始,该综述深入研究了复杂的方法,通过这些方法,分子建模可以加速潜在疗法的识别。此外,调查延伸到来自自然界的植物化学物质,已显示出有望作为潜在的抗病毒药物。值得注意的化合物,包括没食子酸,柚皮苷,橙皮苷,山孢,姜黄素,nimbin,氮杂二酸,Nimbionone,硝比诺,和尼莫辛醇,与目前的药物相比,对COVID-19Mpro表现出高亲和力和有利的结合能谱。虽然这些化合物具有潜力,必须通过体外和体内实验进一步验证。在整个探索中,这篇综述强调了计算生物学家的关键作用,生物信息学家,和生物技术专家推动临床研究和治疗开发的快速发展。通过将最先进的计算技术与结构和分子生物学的见解相结合,寻找有效的抗病毒药物已经加速。这些学科之间的合作在解决SARS-CoV-2的传播性和毒力方面具有巨大的希望。
The global impact of the COVID-19 pandemic caused by SARS-CoV-2 necessitates innovative strategies for the rapid development of effective treatments. Computational methodologies, such as molecular modelling, molecular dynamics simulations, and artificial intelligence, have emerged as indispensable tools in the drug discovery process. This
review aimed to provide a comprehensive overview of these computational approaches and their application in the design of antiviral agents for COVID-19. Starting with an examination of ligand-based and structure-based drug discovery, the
review has delved into the intricate ways through which molecular modelling can accelerate the identification of potential therapies. Additionally, the investigation extends to phytochemicals sourced from nature, which have shown promise as potential antiviral agents. Noteworthy compounds, including gallic acid, naringin, hesperidin, Tinospora cordifolia, curcumin, nimbin, azadironic acid, nimbionone, nimbionol, and nimocinol, have exhibited high affinity for COVID-19 Mpro and favourable binding energy profiles compared to current drugs. Although these compounds hold potential, their further validation through in vitro and in vivo experimentation is imperative. Throughout this exploration, the
review has emphasized the pivotal role of computational biologists, bioinformaticians, and biotechnologists in driving rapid advancements in clinical research and therapeutic development. By combining state-of-the-art computational techniques with insights from structural and molecular biology, the search for potent antiviral agents has been accelerated. The collaboration between these disciplines holds immense promise in addressing the transmissibility and virulence of SARS-CoV-2.