Flexible docking simulations were performed using GOLD [43] to investigate the molecules’ binding modes to predict the efficiency of secondary metabolites to inhibit HMGR and XO enzymes. These novel potential compounds were obtained from the extensive literature review and deposited in the inbuilt CHEM-TU Natural Metabolites Library. Genetic algorithms had been used in GOLD that had integrated fully- and partially- ligand flexibility docking approaches in the neighborhood of the protein’s active site [44] to determine the appropriate binding positions, orientations, and conformations of ligands [45]. All other parameters were maintained as default. In the flexible docking process and according to the GOLD score molecular mechanics function, the ligand with the highest fitness GOLD score was deemed to have the highest binding affinity. The function was expressed as,

Where Shb_ext is the protein-ligand hydrogen-bond score, and Svdw_ext is the protein-ligand van der Waals score. Shb_int contributes to fitness due to intramolecular hydrogen bonds in the ligand, Svdw_int is the contribution due to intermolecular strain in the ligand. The details about molecular docking results are mentioned in Supplementary Table 1S.

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