Abstract
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.
Keywords: ACE-2; COVID-19; CPM; Molecular dynamics simulation; SARS-CoV-2.
【저자키워드】 COVID-19, SARS-CoV-2, Molecular dynamics simulation, ACE-2, CPM, 【초록키워드】 SARS-CoV-2, Vaccine, molecular docking, drug, molecular dynamics, virus, binding affinity, Spike protein, binding site, Molecular dynamics simulation, ACE-2 receptor, ACE-2, SARS-CoV-2 spike protein, receptor, molecular, anti-viral drug, Anti-viral drugs, RMSD, RMSF, Analysis, angiotensin, best, surface area, Cefpiramide, comprehensive analysis, enzyme, highest binding affinity, human Angiotensin-converting enzyme, anti-bacterial, solvent, gyration, radius of gyration, parameter, blocking, block, effective, bind, selected, screened, Till, 【제목키워드】 SARS-CoV-2, molecular, Efficiency,