Sharma Prem Prakash, Bansal Meenakshi, Sethi Aaftaab, Pena Lindomar, Goel Vijay Kumar, Grishina Maria, Chaturvedi Shubhra, Kumar Dhruv, Rathi Brijesh
Laboratory For Translational Chemistry and Drug Discovery, Department of Chemistry, Hansraj College, University of Delhi Delhi 110007 India
Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER) Hyderabad India.
RSC Adv. 2021 Nov 10;11(57):36181-36198. doi: 10.1039/d1ra05320e. eCollection 2021 Nov 4.
Novel coronavirus disease 2019 (COVID-19) has significantly altered the socio-economic status of countries. Although vaccines are now available against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a causative agent for COVID-19, it continues to transmit and newer variants of concern have been consistently emerging world-wide. Computational strategies involving drug repurposing offer a viable opportunity to choose a medication from a rundown of affirmed drugs against distinct diseases including COVID-19. While pandemics impede the healthcare systems, drug repurposing or repositioning represents a hopeful approach in which existing drugs can be remodeled and employed to treat newer diseases. In this review, we summarize the diverse computational approaches attempted for developing drugs through drug repurposing or repositioning against COVID-19 and discuss their advantages and limitations. To this end, we have outlined studies that utilized computational techniques such as molecular docking, molecular dynamic simulation, disease-disease association, drug-drug interaction, integrated biological network, artificial intelligence, machine learning and network medicine to accelerate creation of smart and safe drugs against COVID-19.
2019年新型冠状病毒病(COVID-19)显著改变了各国的社会经济状况。尽管目前已有针对严重急性呼吸综合征冠状病毒2(SARS-CoV-2,COVID-19的病原体)的疫苗,但该病毒仍在传播,全球范围内不断出现新的关注变种。涉及药物重新利用的计算策略为从一系列已获批用于包括COVID-19在内的不同疾病的药物中选择药物提供了一个可行的机会。虽然大流行阻碍了医疗系统,但药物重新利用或重新定位是一种有希望的方法,现有药物可以在此过程中进行改造并用于治疗新出现的疾病。在本综述中,我们总结了通过药物重新利用或重新定位来开发针对COVID-19的药物所尝试的各种计算方法,并讨论了它们的优缺点。为此,我们概述了一些研究,这些研究利用了分子对接、分子动力学模拟、疾病-疾病关联、药物-药物相互作用、整合生物网络、人工智能、机器学习和网络医学等计算技术,以加速开发针对COVID-19的智能安全药物。