Computation Studies on potential anti-COVID-19 natural compound against The Omicron Variant of SARS-COV-2
Keywords:
Covid-19, Adapalene, Docking analysis, SARS-COV-2Abstract
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.
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