In silico Characterization of Toxicophores Found in Lemongrass (Cymbopogon citratus) and its Molecular Interaction with Kidney and Liver Enzymes

Abstract

BACKGROUND OF THE STUDY: Cymbopogon citratus (lemongrass) is known for its various therapeutic claims. However, the abuse and misuse of herbal medicine is not uncommon. This study investigates the potential toxicophores present in lemongrass plant extract and their binding interaction with kidney and liver enzymes in silico. MATERIALS AND METHODS: Phytochemicals were identified from 74 articles from various databases. The toxic substructures, oral bioavailability, and clearance of these phytochemicals were characterized virtually. The binding affinity of these phytochemicals to different liver and kidney enzymes, namely gamma-glutamyl transferase, glutathione S-transferase, glutathione synthase, renin, human alkaline phosphatase, and 1-alpha-hydroxylase, was predicted and visualized. RESULTS: There were twenty distinct phytochemicals present in lemongrass leaf extract identified from various research articles. Of these twenty phytochemicals, only five were determined to be both hepatotoxic and nephrotoxic despite the majority being found to have high oral bioavailability and low liver and renal clearance. Moreover, isoorientin, which has high liver and renal clearance, was the only phytochemical with a high binding affinity to the liver enzyme gamma-glutamyl transferase and kidney enzyme renin. Meanwhile, the rest of the phytochemicals did not demonstrate high binding affinity to the other liver and kidney enzymes, despite having low clearance. CONCLUSION: Overall, these findings suggest that 13 of the phytochemicals identified may not affect the selected enzymes but may influence other liver and kidney enzymes due to their low liver and renal clearance.