Identification of Anti-Hiv/Migraine Drugs As Potential Inhibitors of Sars-Cov2 Main Protease Using in Silico Assessments

Background the acute respiratory syndrome named “covid-19” is caused by a novelcoronavirus called severe acute respiratory syndrome coronavirus 2 (sars-cov-2).lack of specific antiviral drugs or proper vaccination has led to the development of newtherapeutic methods against this virus.objective the mpro 3clpro is the main protease of the sars-cov-2 which plays animportant role in replication and transcription of the virus. therefore, targeting this enzymeis a valuable approach for drug development.methods in the present study, the structural properties of 69 anti-migraine and 212 anti-hiv drugs were first obtained from drug bank database. to select the appropriate drugsfor the enzyme inhibition, the autodock vina software was used. the molecular dynamics(md) simulation method was applied for better recognition of the structural changes.results we identified rimegepant (pubchem id: 51049968), dihydroergotamine(pubchem id: 10531) and ergotamine (pubchem id: 8223) as potential inhibitors ofmpro 3clpro. these complexes were equilibrated after 70 ns.conclusion among these compounds, the anti-migraine drug “rimegepant” showed thehighest affinity for binding to the mpro 3clpro (-60.8 kj/mol). this study provides enoughevidence for further accomplishment of the identified compounds in the development ofeffective therapeutics methods against covid-19.