Intermolecular Interaction Among Remdesivir, RNA and RNA-Dependent RNA Polymerase of SARS-CoV-2 Analyzed by Fragment Molecular Orbital Calculation

摘要: COVID-19, a disease caused by new strain of coronavirus (SARS-CoV-2) originating from Wuhan, China, has now spread around the world, triggering global pandemic, leaving public eagerly awaiting development specific medicine and vaccine. In response, aggressive efforts are underway world to overcome COVID-19. this study, referencing data published on Protein Data Bank (PDB ID: 7BV2) April 22, we conducted detailed analysis interaction between complex structures RNA-dependent RNA polymerase (RdRp) SARS-CoV-2 Remdesivir, an antiviral drug, quantum chemical perspective based fragment molecular orbital (FMO) method. addition hydrogen bonding intra-strand stacking complementary strands as seen in normal base pairs, Remdesivir bound terminus primer-RNA strand was further stabilized diagonal π-π with -1A' additional bond base, due effect chemically modified functional group. Moreover, stable OH/π is also formed Thr687 RdRp. We quantitatively revealed exhaustive within among template-primer-RNA, RdRp co-factors, results FMODB database.