Vaseghi Golnaz, Golestaneh Ali, Jafari Leila, Ghasemi Fahimeh
Isfahan Cardiovascular Research Center, Cardiovascular Research Institute, Isfahan University of Medical Sciences, Isfahan, Iran.
Applied Physiology Research Center, Cardiovascular Research Institute, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
J Med Signals Sens. 2022 Nov 10;12(4):341-346. doi: 10.4103/jmss.JMSS_66_20. eCollection 2022 Oct-Dec.
Ongoing novel coronavirus (COVID-19) with high mortality is an infectious disease in the world which epidemic in 2019 with human-human transmission. According to the literature, S-protein is one of the main proteins of COVID-19 that bind to the human cell receptor angiotensin-converting enzyme 2 (ACE2). In this study, it was attempted to identify the main effective drugs approved that may be repurposed to the binding site of ACE2. High throughput virtual screening based on the docking study was performed to know which one of the small-molecules had a potential interaction with ACE2 structure. Forasmuch as investigating and identifying the best ACE2 inhibitors among more than 3,500 small-molecules is time-consuming, supercomputer was utilized to apply docking-based virtual screening. Outputs of the proposed computational model revealed that vincristine, vinbelastin and bisoctrizole can significantly bind to ACE2 and may interface with its normal activity.
持续存在且死亡率高的新型冠状病毒（COVID-19）是一种2019年在全球流行且可人际传播的传染病。根据文献，S蛋白是COVID-19的主要蛋白之一，可与人类细胞受体血管紧张素转换酶2（ACE2）结合。在本研究中，试图鉴定已获批的可能重新用于ACE2结合位点的主要有效药物。基于对接研究进行了高通量虚拟筛选，以了解哪些小分子与ACE2结构有潜在相互作用。由于在3500多种小分子中研究和鉴定最佳ACE2抑制剂耗时较长，因此利用超级计算机进行基于对接的虚拟筛选。所提出的计算模型的结果表明，长春新碱、长春贝司汀和二苯甲酰甲烷可与ACE2显著结合，并可能影响其正常活性。
