Background: The global health emergency due to SARS-CoV-2 causing the COVID-19 pandemic
emphasized the scientific community to intensify their research work for its therapeutic solution. In this study,
Indian traditional spices owing to various medicinal properties were tested in silico for their inhibitory activity
against SARS-CoV-2 proteins. SARS-CoV-2 spike proteins (SP) and main proteases (Mpro) play a significant
role in infection development were considered as potential drug targets.
Methods: A total of 75 phytochemicals present in traditional Indian spices retrieved from the published literature
and Dr. Duke’s Phytochemical and Ethnobotanical Database, were docked with Mpro (PDB IDs: 6YNQ),
and the SP (PDB IDs: 6LXT and 6YOR).
Results: Through the screening process, 75 retrieved phytochemicals were docked with spike protein (PDB
IDs: 6LXT and 6YOR) and main protease (PDB ID: 6YNQ) of SARS-CoV-2. Among them, myricetin, a flavonoid
(rank score: 6LXT: -11.72383; 6YOR: -9.87943; 6YNQ: -11.68164) from Allium sativum L and Isovitexin,
an example of flavone (rank score: 6LXT: -12.14922; 6YOR: -10.19443; 6YNQ: -12.60603) from Pimpinella
anisumL were the most potent ligands against SP and Mproof SARS-CoV-2. Whereas, Astragalin from Crocus
sativus L.; Rutin from Illicium verum, Oxyguttiferone from Garcinia cambogia; Scopolin from Apium
graveolens L, Luteolin from Salvia officinalis, Emodin, Aloe-emodin from Cinnamomum zeylanicium and
Apigenin from Allium sativumL showed better inhibition against Mpro than SP of SARS-CoV-2. The amino acid
residues like SER, LYS, ASP and TYR were found playing important role in protein-ligand interactions via hydrogen
bonding and Vander Waals forces.
Conclusion: Optimal use of traditional spices in our daily meals may help fight against COVID-19. This study
also paves the path for herbal drug formulation against SARS-CoV-2 after wet lab validation.
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Department of Biotechnology, Institute of Engineering and Technology, Dr. A.P.J. Abdul Kalam Technical University, Lucknow 226021 (Uttar Pradesh), India.
Research and Scientific Studies Unit, College of Nursing and Allied Health Sciences, Jazan University, Jazan-45142, Saudi Arabia.
School of Life Sciences, Manipal Academy of Higher Education, P.O. Box 345050, Dubai, United Arab Emirates.
Department of Life and Environmental Sciences, College of Sustainability Natural & Health Sciences & Humanities, Zayed University, P.O. Box 19282, Dubai, United Arab Emirates.
Appeared or available online: March 9, 2021