潜在药物通过抑制人血管紧张素转化酶 2 对 SARS-CoV-2 的抑制效率：虚拟筛选和分子动力学研究。
Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study.
机构信息
Department of Chemistry, University of Gour Banga, Mokdumpur, Malda, 732103, India.
Department of Chemistry, University of Kalyani, Kalyani, 741235, India.
出版信息
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。
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