IN-SILICO VALIDATION OF CLOVE AS A POTENTIAL NUTRACEUTICAL AGAINST SARS-COV-2Abstract
The pandemic COVID-19 caused by Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) has killed millions of human beings throughout the world and attaining natural immunity against this virus is the best remedy. Consumption of nutraceuticals having antiviral and immune-boosting ingredients is the natural way to fight against it. The main objective of the present study was to evaluate the anti-SARS-CoV-2 activity of phytochemicals from Syzygium aromaticum and identify lead molecules through an in-silico approach. To determine anti-SARS-CoV-2 activity, 249 phytochemicals from Syzygium aromaticum (Clove) were docked with each of the four therapeutic targets namely Spike protein (SP), Angiotensin-Converting Enzyme-2(ACE2), Main protease (Mpro) and RNA-dependent RNA polymerase (RdRp). Spike protein and ACE2 have a key role in viral entry into the human host and Mpro and RdRp have a key role in viral multiplication. The docked molecules with minimum binding energies ≤ -6 kcal/mol were considered active/hit molecules. The total number of hits obtained in the order of merit was 46, 51, 60, and 150 against RdRp, spike protein, Mpro, and ACE2, respectively, and 46 phytochemicals showed inhibitory activity on all four targets. Further, top-ranked lead molecules’ protein-ligand interaction, physiochemical and ADMET prediction indicated that the compounds bicornin, casuarictin and pedunculagin have good inhibitory activity against all the selected targets. However, bicornit was recommended as the best lead for further studies since it has comparatively good inhibitory and ADMET properties.
J. Keerthi Sugathan, S. Sreekumar * and C. K. Biju
Biotechnology and Bioinformatics Division, Saraswathy Thangavelu Extension Centre, KSCSTE-Jawaharlal Nehru Tropical Botanic Garden and Research Institute, A Research Centre of Kerala University, Thiruvananthapura, Kerala, India.
19 March 2022
26 April 2022
29 April 2022
01 November 2022