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Promising Acyclovir and its derivatives to inhibit the protease of SARS-CoV-2: Molecular Docking and Molecular Dynamics simulations

Article scientifique 2020 Anglais

Résumé

Abstract Till date, more than 40 million people are affected throughout the world due to the COVID-19. Therefore, there is an urgency to find a solution to cure this infection. It is is due to the SARS-CoV-2 infection and the authors have targetted the protease of the SARS-CoV-2 so the infection will not spread. Herein, the authors have selected the antiviral drug, acyclovir for the inhibition of protease of the SARS-CoV-2. Acyclovir is a popular and selective antiherpes agent and started a new beginning for the viral infection. The other name of acyclovir is aciclovir and is being used in the treatment of chickenpox, and shingles. Further, it can be used in avoidance of cytomegalovirus infections. Even, acyclovir can used to cure the patients suffering from cold scores, shingles and also decreases the pain.In the present work, acyclovir (CMPD1) and its two derivatives, the first derivative is Ganciclovir (CMPD2) and the second derivative is (CMPD3). These three molecules were used to inhibit the protease of SARS-CoV-2. It was studied through the molecular docking, molecular dynamics simulations etc. Herein, simulations method were used to calculate relative change in binding free energy under the influence of Amber force field through MM-GBSA. The structural behavior of complex system with acyclovir and its derivatives were observed in term of RMSD and RMSF for all residues. Authors observed that complex of CMPD3 with the protease is stable and has less fluctuation than the native protease. Further, CMPD3 follow the creteria of all drug likeness term and it showed good activity against SARS-CoV-2. It was suggested that CMPD3 may be used as a inhibitor for coronavirus activity to protect life of human being in world.

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Kumar, D., Kumari, K., Bahadur, I., Singh, P. (2020). Promising Acyclovir and its derivatives to inhibit the protease of SARS-CoV-2: Molecular Docking and Molecular Dynamics simulations. https://doi.org/10.21203/rs.3.rs-94864/v1

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Durgesh Kumar Kamlesh Kumari Indra Bahadur Prashant Singh

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