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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Research Article

The Antiviral and Antimalarial Drug Repurposing in Quest of Chemotherapeutics to Combat COVID-19 Utilizing Structure-Based Molecular Docking

Author(s): Sisir Nandi*, Mohit Kumar, Mridula Saxena and Anil Kumar Saxena*

Volume 24, Issue 7, 2021

Published on: 24 August, 2020

Page: [1055 - 1068] Pages: 14

DOI: 10.2174/1386207323999200824115536

Price: $65


Background: The novel coronavirus disease (COVID-19) is caused by a new strain (SARS-CoV-2) that erupted in 2019. Nowadays, it is a great threat that claims uncountable lives worldwide. There is no specific chemotherapeutics developed yet to combat COVID-19. Therefore, scientists have been devoted to the quest of the medicine that can cure COVID-19.

Objective: Existing antivirals, such as ASC09/ritonavir, lopinavir/ritonavir with or without umifenovir in combination with antimalarial chloroquine or hydroxychloroquine, have been repurposed to fight the current coronavirus epidemic. Exact biochemical mechanisms of these drugs towards COVID-19 have not been discovered to date.

Methods: In-silico molecular docking can predict the mode of binding to sort out the existing chemotherapeutics having a potential affinity towards inhibition of the COVID-19 target. An attempt has been made in the present work to carry out docking analyses of 34 drugs, including antivirals and antimalarials, to explain explicitly the mode of interactions of these ligands towards the COVID-19protease target.

Results: 13 compounds having good binding affinity have been predicted towards protease binding inhibition of COVID-19.

Conclusion: Our in silico docking results have been confirmed by current reports from clinical settings through the citation of suitable experimental in vitro data available in the published literature.

Keywords: COVID-19, drug repurposing, structure-based docking, prediction of lead compounds.

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