Molecular Docking Study of Phytochemicals of Gymnema Sylvestre and Their Effects on the Complex of SARS-CoV2 Spike Protein and Human ACE2
Keywords:
Gymnema sylvestre, In-silico docking, Phytoconstituents, SARS-CoV2, Human ACE2.Abstract
Gymnema is known as "mesasrngi" in Ayurvedic medicine, and both the dried leaf (mesasrngi leaf) and dried root (mesasrngi root) are used therapeutically. The plant's leaves are used to treat diabetes, obesity, and dental caries as a digestive, antiviral, diuretic, antiallergic, hypoglycemic, hypolipidemic, and antiobesity agent. Gymnema's dried leaf and root, depending on dosage type and composition, are also used to treat svasa (bronchial asthma), kasa (cough), kustha (leprosy and other skin diseases), and vrana (wounds), among other conditions, according to the Ayurvedic Pharmacopoeia of India. Human ACE2 receptor (PDB ID-1R42) is considered as receptor protein for molecular docking study of spike protein fragment with its receptor in human host. To identify the hypothetical binding motif of the title compounds using VLifeMDS software by in-silico (molecular docking studies). These findings showed that the binding energy in all active compounds ranged from -25.48 to -68.26 kcal/mol. If compared to the standard -80.12 kcal/mol. The phytocompounds Gymnemasin C and Gymnamine minimum dock score were found to be potent, with a docking score of -68.26 and -52.90 respectively. As a result, the study provides experimental support for traditional antidotes, and these phytocompounds may be promoted as potential lead molecules in the future.
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