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?:abstract
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The world is facing an unprecedented global pandemic caused by the novel SARS-CoV-2 In the absence /of a specific therapeutic agent to treat COVID-19 patients, the present study aimed to virtually screen out /the effective drug candidates from the approved main protease protein (MPP) inhibitors and their /derivatives for the treatment of SARS-CoV-2 Here, drug repurposing and molecular docking were /employed to screen approved MPinhibitors and their derivatives The approved MPinhibitors against /HIV and HCV were prioritized, whilst hydroxychloroquine, favipiravir, remdesivir, and alpha-ketoamide /were studied as control The target drug surface hotspot was also investigated through the molecular /docking technique ADME analysis was conducted to understand the pharmacokinetics and drug-likeness /of the screened MPinhibitors The result of this study revealed that Paritaprevir (-10 9 kcal/mol), and its /analog (CID 131982844)(-16 3 kcal/mol) showed better binding affinity than the approved MPinhibitor /compared in this study including favipiravir, remdesivir, and alpha-ketoamide A comparative study among /the screened putative MPinhibitors revealed that amino acids T25, T26, H41, M49, L141, N142, G143, /C145, H164, M165, E166, D187, R188, and Q189 are at critical positions for becoming the surface hotspot /in the MPof SARS-CoV-2 The study also suggested that paritaprevir and its\' analog (CID 131982844), /may be effective against SARS-CoV-2 as these molecules had the common drug-surface hotspots on the /main protease protein of SARS-CoV-2 Other pharmacokinetic parameters also indicate that paritaprevir /and its toanalog (CID 131982844) will be either similar or better-repurposed drugs than already approved /MPinhibitors /br /div
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