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
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
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.