Hamamelitannin and Rosmarinic Acid as COVID-19 Inhibitors Based on Molecular Docking

What is it about?

Recently, novel coronavirus disease, COVID-19 caused the outbreak situation of global public health. In this pandemic situation, all the people lives of 212 Countries and Territories have been affected due to partial or complete lockdown and also as a result of mandatory isolations or quarantines. This is due to the non-availability of any secure vaccine. The present study helps us to identify and screen best phytochemicals as potent inhibitors against COVID-19. In this paper we choose two standard drugs namely hamamelitannin and rosmarinic acid as a probable inhibitor of pandemic COVID-19 receptor as compared to antimalarial drug hydroxychloroquine, anti-viral drug remdesivir and also baricitinib. This study was done by taking into consideration of molecular docking study, performed with Auto Dock 4.0 (AD4.0). All chemical structures were optimized with Avogadro suite by applying MMFF94 force field and also hamamelitannin, rosmarinic acid were optimized using Gaussian G16 suite of UB3LYP/6-311++G(d,p) basis set. Protein-ligand interaction was visualized by PyMOL software. This work has provided an insightful understanding of protein-ligand interaction of hamamelitannin and rosmarinic acid showing comparable binding energies than that of clinically applying probable COVID-19 inhibitors hydroxychloroquine (an anti-malarial drug) and remdesivir (an anti-viral drug).

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Photo by Testalize.me on Unsplash

Photo by Testalize.me on Unsplash

Why is it important?

This work has provided an insightful understanding of protein-ligand interaction of hamamelitannin and rosmarinic acid showing comparable binding energies than that of clinically applying probable COVID-19 inhibitors hydroxychloroquine (an anti-malarial drug) and remdesivir (an anti-viral drug). In both cases, highly polar –OH groups were involved in forming hydrogen bonds into the binding site of COVID-19 receptor (PDB: 6LU7). These findings, together with high binding capacity, indicate that hamamelitannin and rosmarinic acid, plant based well-tolerated old drug, may be repurposed with therapeutic potential applications to combat COVID-19. We will expect that if its anti-SARS-CoV-2 activity is validated in human clinical trials, these two drugs may be developed as an effective antiviral therapeutics towards infected patients in this outbreak and pandemic situation of COVID-19.

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