Department of Chemistry, University of Gour Banga, Mokdumpur, Malda, 732103, India.
Department of Chemistry, University of Kalyani, Kalyani, 741235, India.
Microb Pathog. 2021 Mar;152:104762. doi: 10.1016/j.micpath.2021.104762. Epub 2021 Jan 29.
Till date millions of people are infected by SARS-CoV-2 throughout the world, while no potential therapeutics or vaccines are available to combat this deadly virus. Blocking of human angiotensin-converting enzyme 2 (ACE-2) receptor, the binding site of SARS-CoV-2 spike protein, an effective strategy to discover a drug for COVID-19. Herein we have selected 24 anti-bacterial and anti-viral drugs and made a comprehensive analysis by screened them virtually against ACE-2 receptor to find the best blocker by molecular docking and molecular dynamics studies. Analysis of results revealed that, Cefpiramide (CPM) showed the highest binding affinity of -9.1 kcal/mol. Furthermore, MD study for 10 ns and evaluation of parameters like RMSD, RMSF, radius of gyration, solvent accessible surface area analysis confirmed that CPM effectively binds and blocks ACE-2 receptor efficiently.
截至目前，全世界已有数百万人感染了 SARS-CoV-2，但仍没有针对这种致命病毒的潜在治疗方法或疫苗。抑制人类血管紧张素转换酶 2（ACE-2）受体，即 SARS-CoV-2 刺突蛋白的结合位点，是寻找 COVID-19 药物的有效策略。在此，我们选择了 24 种抗菌和抗病毒药物，并通过虚拟筛选对 ACE-2 受体进行了全面分析，通过分子对接和分子动力学研究找到了最佳的抑制剂。结果分析表明，头孢匹胺（CPM）的结合亲和力最高，为-9.1 kcal/mol。此外，进行了 10 ns 的 MD 研究，并评估了 RMSD、RMSF、回转半径和溶剂可及表面积分析等参数，结果表明 CPM 能够有效地结合并阻断 ACE-2 受体。
