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

Background: Recently, novel coronavirus disease, COVID-19 caused the outbreak situation of global public health. In this pandemic situation, all the people's 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. Objective: The present study helps us to identify and screen the best phytochemicals as potent inhibitors against COVID-19. Methods: 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 drugs 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 the Avogadro suite by applying the MMFF94 force field and also hamamelitannin, rosmarinic acid was optimized using the Gaussian G16 suite of UB3LYP/6-311++ G(d,p) basis set. Protein-ligand interaction was visualized by PyMOL software. Results: 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). Conclusion: 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.

Automated summary

This study aims to identify potent phytochemical inhibitors against COVID-19 and compare the interactions of hamamelitannin and rosmarinic acid with the disease receptor through molecular docking, showing comparable effects to clinically used antimalarial and antiviral drugs.