Chatterjee Shilpa, Maity Arindam, Chowdhury Suchana, Islam Md Ataul, Muttinini Ravi K, Sen Debanjan
Department of Biomedical Science, Chosun University, Gwangju, South Korea.
School of Pharmaceutical Technology, Adamas University, Kolkata, India.
J Biomol Struct Dyn. 2021 Sep;39(14):5290-5303. doi: 10.1080/07391102.2020.1787228. Epub 2020 Jul 1.
The recent outbreak of the 2019 novel coronavirus disease (COVID-19) has been proved as a global threat. No particular drug or vaccine has not yet been discovered which may act specifically against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) and causes COVID-19. For this highly infectious virus, 3CL-like main protease (3CL) plays a key role in the virus life cycle and can be considered as a pivotal drug target. Structure-based virtual screening of DrugBank database resulted in 20 hits against 3CL. Atomistic 100 ns molecular dynamics of five top hits and binding energy calculation analyses were performed for main protease-hit complexes. Among the top five hits, Nafarelin and Icatibant affirmed the binding energy (g_MMPBSA) of -712.94 kJ/mol and -851.74 kJ/mol, respectively. Based on binding energy and stability of protein-ligand complex; the present work reports these two drug-like hits against SARS-CoV-2 main protease.Communicated by Ramaswamy H. Sarma.
最近爆发的2019新型冠状病毒病（COVID-19）已被证明是一种全球威胁。尚未发现可特异性作用于严重急性呼吸综合征冠状病毒2（SARS-CoV-2）并导致COVID-19的特定药物或疫苗。对于这种高传染性病毒，3CL样主要蛋白酶（3CL）在病毒生命周期中起关键作用，可被视为一个关键的药物靶点。基于结构对DrugBank数据库进行虚拟筛选，得到了20种针对3CL的命中化合物。对五个排名靠前的命中化合物进行了100纳秒的原子分子动力学模拟以及主蛋白酶-命中化合物复合物的结合能计算分析。在排名前五的命中化合物中，那法瑞林和依卡替班的结合能（g_MMPBSA）分别为-712.94 kJ/mol和-851.74 kJ/mol。基于蛋白质-配体复合物的结合能和稳定性；本研究报告了这两种针对SARS-CoV-2主要蛋白酶的类药物命中化合物。由拉马斯瓦米·H·萨尔马传达。
