Globally, Urolithiasis is the most prevalent urological problem which affects the
populations across the ages and races. In recent years, several phytochemicals
are being investigated to improve the efficacy and safety of anti-urolithiasis
formulations. To develop drugs based on traditional medicines, it is essential
to understand the molecular mechanism of action of these drugs. We present the
results of in silico docking and molecular dynamic (MD) simulation
studies on selected phytochemical including catechin, epicatechin, gallic acid,
gallocatechin, epigallocatechin, epigallocatechin 3-o-gallate,
4-methoxy-nor-securine, nor-securinine, and fisetin with human glycolate oxidase
(hGOX) and oxalate oxidase (OxO). Gallic acid, gallocatechin and fisetin showed
better docking scores than the rest. In MD simulation analysis, stable
interactions of the gallic acid with hGOX and OxO; gallocatechin and fisetin
with hGOX were observed. It was found that, gallic acid stably interacts
withTYR26, LYS 236, ARG 315, and ASP 291 residues of hGOX. On other hand, gallic
acid stably interacs with GLU 58 residue of OxO. Gallocatechin, forms stable
interactions with TYR 26, ASP 170, ARG 167 and THR 161 of HGOX. In MD
simulations, fisetin stably interacted with TYR 26, TRP110 and ARG 263 as we
predicted in molecular docking. None of the interactions was formed during the
MD simulation of OxO with gallocatechin and fisetin. Together, these results
suggest that gallic acid, gallocatechin and fisetin are the potential candidates
for the development of phytochemicals for the management of urolithiasis in
humans.