In silico Evaluation of Cynodon dactylon Phytoconstituents against Cancer target 6JXT: Molecular Docking-Based Insights into Anticancer Potential

The phytoconstituents of Cynodon dactylon have been selected for this study to evaluate their anticancer potential against the cancer target receptor 6JXT by molecular docking. Based on literature, nine compounds representing flavonoids (vitexin, orientin, luteolin, apigenin, and levoepicatec), phytosterols (beta-sitosterols), and phenolic acids (ferulic acid, p-coumaric acid, and hydroquinone) have been selected. The lugs were obtained from PubChem, converted to PDBQT format, and their energy was minimised by PyRx Universal Force Field (UFF). Before docking, the 6JXT protein is manufactured by removing non-essential components and adding polar hydrogens to the mix. For docking, the AutoDock Vina tool was used in PyRx. The grid had a diameter of 60.68 Å × 78.43 Å × 25.0 Å and its centre was at the position of (x = –6.871, y = 62.152, z = 4.532). A nine-point exhaustiveness score was chosen. Orientin and vitexin showed the highest binding affinity (-9.2kcal/mol), followed by luteolin (-8.7) and beta-sitosterol (-8.9). Strong interactions were also observed between apigenin (-8.4) and levoepicatechin (-8.0), while the affinity for phenolic acid was less pronounced (-6.0 to -4.5). These findings suggest that the flavonoids found in C. dactylon may play an important role in its anti-tumour properties and should be further investigated as potential therapeutic agents.