Computation Studies on potential anti-COVID-19 natural compound against The Omicron Variant of SARS-COV-2

I.V. Ferrari¹ , G. Giuntoli² , A. Cavallo³ , I. Foffa⁴ , G. Soldani⁵ , P. Losi⁶

Section:Research Paper, Product Type: Journal-Paper
Vol.9 , Issue.2 , pp.10-15, Aug-2022

Online published on Aug 31, 2022

Copyright © I.V. Ferrari, G. Giuntoli, A. Cavallo, I. Foffa, G. Soldani, P. Losi . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
For the first time, this short communication aims to carry out the possible antiviral role of a natural compound called Adapalene. This substance has been shown, by the Molecular Simulation method, to be particularly active both in the original SARS-COV-2 protein and in the mutated form Spike protein of SARS-CoV- 2 Omicron (B.1.1.529). The best results obtained have reported excellent Binding Energies Scores values of about -10.35 kcal/mol with an estimated Ki of about 26 nMolar, when Adapalene interacts in the binding active zone of the receptor binding domain (RBD) of SARS-COV-2, with the Human ACE2. Furthermore, this compound can interacts also with other antiviral Coronavirus proteins. Indeed it can bind with other SARS-COV-2 proteins such as SARS-COV-2- 3Cl protease, with an Estimated Binding Energy of approximately, ca -10.24 kcal/mol and an estimated Ki of ca 31.15 nMolar, while with Nucleocapsid Phosphoprotein SARS-COV-2, with a Binding Energy of approximately of ca -10.47kcal / mol and an estimate Ki of ca 21.06 nMolar.

Key-Words / Index Term :
Covid-19, Adapalene , Docking analysis, SARS-COV-2

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