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Molecular Docking Analysis Quercetin of Phoenix dactylifera L activity, Against Human 14-3-3 Isoforms: A Promising Approach for Cervical Cancer Treatment
Gayatri S.W.
Research Journal of Pharmacy and Technology
Q3Abstract
The nutraceutical properties of Ajwa dates exhibit significant potential in the management of various ailments, including inflammatory disorders, paralysis, neurological difficulties, and cognitive decline. Research indicates that Ajwa dates exhibit anti-inflammatory, anticancer, nephroprotective, hepatoprotective, and antioxidant characteristics. The therapeutic properties are likely due to the presence of phenolics, flavonoids, and glycosides. This study aims to evaluate the potential of the compound quercetin, isolated from Phoenix dactylifera L, through a molecular docking approach against the human protein isoform 14-3-3, which plays an important role in the development of cervical cancer. Two ligands were analysed: quercetin (2-thioindantoin) as the test ligand and the native compound of 2-thioindantoin. The docking results show that quercetin has a more complex and varied interaction pattern, involving hydrogen bonds, carbon-hydrogen bonds, alkyl interactions, and Van der Waals forces, which occur at active residues such as GLN:67, SER:63, ARG:60, and GLU:108. The binding energy of quercetin was recorded to be lower (∆G = -5.6 kcal/mol) compared to the reference ligand (∆G = -2.7 kcal/mol), indicating a stronger and more stable interaction with the target receptor (6ZFD). Thus, quercetin shows potential as a promising therapeutic agent for the treatment of cervical cancer through the mechanism of inhibiting the 14-3-3 protein isoform.