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 sativumL 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 sativusL.; 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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