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?:abstract
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In this work, Computer-aided drug design method has been implemented to quickly identify promising drug repurposing candidates against COVID-19 The world is facing an epidemic and in absence of vaccine or any effective treatment, it has created a sense of urgency for novel drug discovery approaches We have made an immediate effort by performing virtual screening of clinically approved drugs or molecules under clinical trials against COVID-19 to identify potential drug molecules With given knowledge of this system, N3 and 13compounds have shown inhibitory effect against COVD-19 Both the compounds were considered as control to filter out the screened molecules Overall, we have identified six potential compounds, Leupeptin Hemisulphate, Pepstatin A, Nelfinavir , Birinapant, Lypression and Octeotide which have shown the docking energy -8 kcal/mol and MMGBSA -90 kcal/mol The binding pattern of these compounds suggests that they interact with key hot-spot residues Also, the pharmacokinetic annotations and their biological activity have indicated that they possess drug-like properties and pave their way for in vitro studies The findings of this work will be significant for structure and pharmacophore-based designing
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