Isolation, Characterization, Molecular Docking and in vitro Studies of Inhibitory Effect on the Growth of Struvite Crystal Derived from Melia dubia Leaf Extract

Abstract

Present work aimed to isolate bioactive principle and its inhibitory potential against struvite stone by single diffusion method as well as docking studies to determine the mode of interaction between the complex structure of urease and rutin. Flavonoid compound is isolated from Melia dubia leaf extract with the help of TLC and column chromatography, and then characterized by 1H & 13C NMR, and LC-MS. Inhibitory potential of isolated flavonoid against kidney stone (struvite) is confirmed by molecular docking approach. Rutin acts as a urease inhibitor and the residues of urease namely 463Asp and 466 Ala were found to bind with rutin through hydrogen bonding and van der Waals interactions. In vitro study, the results revealed that with an increase in concentration of flavonoid rutin (1-5 mg/mL) the weight of the harvested crystals were gradually reduced from 2.8 cm to 0.5 cm and weight 0.662 g to 0.322 g at 5 mg/mL concentration. The XRD result of C+5 shows well inhibition on struvite crystal in all the planes and in SEM analysis, rutin inhibited crystal, surface of the crystal was damaged, whereas control shows pure and no defects on it.