Department of Basic Science, College of Medicine, Hawler Medical University, Erbil, Iraq.
Department of Nursing, School of Health, Batman University, Batman, Turkey.
Mol Divers. 2022 Feb;26(1):293-308. doi: 10.1007/s11030-021-10219-1. Epub 2021 Apr 10.
The emerged Coronavirus disease (COVID-19) causes severe or even fatal respiratory tract infection, and to date there is no FDA-approved therapeutics or effective treatment available to effectively combat this viral infection. This urgent situation is an attractive research area in the field of drug design and development. One of the most important targets of SARS-coronavirus-2 (SARS Cov-2) is the main protease (3CLpro). Actinomycetes are important resources for drug discovery. The angucylines that are mainly produced by Streptomyces genus of actinomycetes exhibit a broad range of biological activities such as anticancer, antibacterial and antiviral. This study aims to investigate the binding affinity and molecular interactions of 157 available angucycline compounds with 3CLpro using docking and molecular dynamics simulations. MM-PBSA calculations showed that moromycin A has a better binding energy (- 30.42 kcal mol) compared with other ligands (in a range of - 18.66 to - 22.89 kcal mol) including saquayamycin K4 (- 21.27 kcal mol) except the co-crystallized ligand N3. However, in vitro and in vivo studies are essential to assess the effectiveness of angucycline compounds against coronavirus.
新兴的冠状病毒病（COVID-19）可引起严重甚至致命的呼吸道感染，迄今为止，尚无获得 FDA 批准的治疗方法或有效治疗方法可有效对抗这种病毒感染。这种紧急情况是药物设计和开发领域的一个极具吸引力的研究领域。严重急性呼吸综合征冠状病毒 2（SARS-CoV-2）的最重要靶标之一是主要蛋白酶（3CLpro）。放线菌是药物发现的重要资源。放线菌属产生的蒽环类化合物主要具有抗癌、抗菌和抗病毒等广泛的生物活性。本研究旨在使用对接和分子动力学模拟研究 157 种可用蒽环类化合物与 3CLpro 的结合亲和力和分子相互作用。MM-PBSA 计算表明，与其他配体（-18.66 至-22.89 kcal/mol 范围内）相比，莫罗霉素 A 具有更好的结合能（-30.42 kcal/mol），包括与 N3 共结晶的配体在内。然而，评估蒽环类化合物对冠状病毒的有效性，体外和体内研究至关重要。
