Biological potential, metabolite profiling and in silico analysis of pomelo (Citrus maxima L.) leaf

Citrus maxima L., commonly known as pomelo, is renowned for its rich array of bioactive compounds, which hold notable therapeutic potential. The present study explores the bioactive profile of pomelo leaves, focusing on their antioxidant and antimicrobial properties.

The antioxidant activity was tested using various radical scavenging assays, which showed a strong ability to remove free radicals. The agar well diffusion method was used to evaluate the antimicrobial activity against pathogenic microbial strains and further minimum inhibitory concentration and minimum bactericidal concentration meaurements were performed with notable potent antimicrobial properties exhibited remarkable inhibition. Gas chromatography-quadrupole time-of-flight mass spectrometry and liquid chromatography-quadrupole time-of-flight mass spectrometry were used to carry out a full metabolite profiling of maceration ethanol extracts. This analysis identified 65 bioactive compounds. Furthermore, studies on molecular docking were conducted to predict the interaction of key bioactive compounds with specific biological targets, providing information about their potential mechanisms of action.

This study emphasizes the significance of selecting the most effective extraction methods to maximize the amount and biological activity of pomelo leaf extracts. Compounds number 16 (menadiol dibutyrate), 25 (5-[(4-hydroxypheny) ethenyl]-2-(3-methyl-1-butenyl)-1,3- benzenediol) and 51 (3-hydroxycoumarin) exhibited remarkable in silico activity as bioactive molecules against selected protein receptors, and are recommended for the further drug discovery and development. The findings offer valuable insights for the development of functional foods, nutraceuticals and pharmaceuticals derived from C. maxima L. leaves, highlighting their role in mitigating oxidative stress and preventing chronic diseases. The biological activity can pave the way for innovative applications in health and nutrition sectors. © 2025 Society of Chemical Industry.