Molecular Docking of Linderniaceae Phytochemicals: Aloesin as a lead Glyoxalase I Inhibitor

Abstract

Environmental stresses such as drought and salinity significantly affect plant survival, necessitating adaptive mechanisms for stress tolerance. Glyoxalase I (GLO1) a key enzyme in the glyoxalase system, plays a crucial role in detoxifying methylglyoxal, a cytotoxic by-product of glycolysis, thereby mitigating oxidative stress. The Linderniaceae family, known for its desiccation-tolerant species, harbours bioactive compounds with potential stress-mitigating properties. However, their interaction with GLO1 remains unexplored. The study aimed to evaluate the phytochemical composition of Linderniaceae weeds using LCMS profiling and investigate the molecular interaction of key phytocompounds with GLO1 through docking analysis to assess their role in stress adaptation. LCMS analysis of ethanol extracts in positive ion mode revealed Aloesin, Isovitexin, and Kaempferol-3-O-glucoside, which were subjected to molecular docking using Auto Dock Tools. The binding affinities and hydrogen bond interaction were analysed to determine their inhibitory potential. Docking results revealed Aloesin (-7.36 kcal/mol, Ki=4.04μM) as the most potent GLO1 inhibitor, forming strong hydrogen bonds with Arg122, Asp120, Ser113, and Thr111. Isovitexin and Kaempferol-3-O glucoside also exhibited moderate binding affinities, suggesting their role in stress adaptation. These findings provide novel insights into the desiccation resilience of Linderniaceae weeds. By integrating LCMS phytochemical profiling with docking studies, this research highlights potential of Linderniaceae derived phytochemicals in plants stress resilience, paving way for future application in sustainable agricultural and crop improvement.