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


Sisir Nandi*, Mohit Kumar, Mridula Saxena and Anil Kumar Saxena*   Pages 1 - 14 ( 14 )


Background: The novel coronavirus disease (COVID-19) is caused by a new strain (SARS-CoV-2) 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 in 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. But exact biochemical mechanisms of these drugs towards COVID-19 have not been discovered to date.

Method: 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.


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


Department of Pharmaceutical Chemistry, Global Institute of Pharmaceutical Education and Research, Kashipur-244713, Department of Pharmacy, Vivek College of Technical Education, Bijnor, Department of Chemistry, Amity University, Lucknow Campus, Division of Medicinal and Process Chemistry, CSIR-Central Drug Research Institute, Lucknow-226031

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