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In silico Molecular Docking study approach with Multi potent anti-viral and anti-malarial drugs for COVID-19 main protease key enzyme responsible for mediating viral replication and transcription

. Pradeep H K, Girish Bolakatti, Rakesh N R, Gurumurthy H , Thimmasetty J and Dipti H patel


The horrendous Covid-19 affected throughout the world, the first time in the history of human being this disease caused terrible impinge on the wellbeing of mankind. Since its inception from Wuhan, China till today “2019-nCoV” caused more than millions of deaths were confirmed from more than 75 million confirmed cases. At present no drug is available for the treatment of novel coronavirus infection. Only emergency approved vaccines were available. New drug discovery is a complex process which required long term to get Food Drug Administration approval, right now only available option is repurposing the approved drugs to treat Covid-19. In the present investigation, we systematically studied interaction of anti-viral (38) and anti-malarial (18) drugs on protease ofCovid-19 (PDB: 6LU7) the docking was performed on Molecular Operating Environment (MOE) 2019.01 computer-aided molecular design software. Among the investigated antiviral drugs (38) and anti-malarial (18), the potential binding force was predicted. The drug compounds such as hydroxychloroquine (-6.80 kcal/mol), atovaquone (-7.13kcal/mol), amodiaquine (-7.03 kcal/mol), elvitegravir (-7.21 kcal/mol),oseltamivir (-6.74 kcal/mol), and favipiravir (-4.24 kcal/mol) showed fairbinding energy values during MOE docking studies.


Keywords: Covid-19, 6LU7, Molecular docking, Antiviral drugs, Anti-malarial drugs

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