Docking Studies with Multiple Molecular Targets Associated with SARSCoV- 2 for Drug Repurposing

(E-pub Ahead of Print)

Author(s): Shiwani Rana, Meghali Panwar, Kalyan Sundar Ghosh*

Journal Name: Coronaviruses
The World's First International Journal Dedicated to Coronaviruses

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Background: The current pandemic outbreak of COVID-19 due to viral infections by SARS-CoV-2 is now become associated with severe commotion on global healthcare and economy.

Objective: In this extreme situation when vaccine or effective new drugs against COVID-19 are not available, the only quick and feasible therapeutic alternative would be the drug repurposing approach.

Method: In the present work, in silico screening of some antiviral and antiprotozoal drugs was performed based on docking using Autodock.

Results: Two known antiviral drugs sorivudine and noricumazole B are predicted to bind to the active site of the viral proteases namely cysteine like protease or 3CL protease (3CLpro) and papain like protease (PLpro) respectively with a highly favorable free energy of binding. Further, the promising molecules were subjected for checking their activity on other molecular targets in SARS-CoV-2 like spike protein S1, RNA dependent RNA polymerase (RdRp) and angiotensin converting enzyme 2 (ACE2) receptor. But the compounds were found non-effective on rest other molecular targets.

Conclusion: Sorivudine alone or a combination of sorivudine and noricumazole B may be administered to impede viral replication though the predicted drug likeliness of noricumazole B is not very much satisfactory. These observations are solely based on the results from blind docking with protein molecules and that need to be further corroborated with experimental results.

Keywords: Cysteine like protease, papain-like protease, molecular docking, anti-viral repurposing, sorivudine, noricumazole B.

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(E-pub Ahead of Print)
DOI: 10.2174/2666796701999201216111613

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