Archives of Current Research International

Psidium guajava (guava) leaves are widely used in traditional medicine for the management of diabetes, inflammation, gastrointestinal disorders, and other health conditions. These therapeutic effects are largely attributed to their diverse phytochemical constituents; however, comprehensive characterization of these bioactive compounds and their potential molecular targets remains limited. The present study aimed to comprehensively profile the phytochemical composition and evaluate the therapeutic potential of Psidium guajava (guava) leaves using advanced analytical and computational approaches. Methanolic leaf extracts were analyzed through GC-MS/MS and LC-MS/MS techniques, resulting in the identification of 25 bioactive compounds, including flavonoids, terpenoids, sterols, and phenolic constituents such as quercetin, kaempferol, stigmasterol, phytol, and asiatic acid. Molecular docking analysis against key target proteins associated with diabetes, inflammation, and cholesterol metabolism revealed strong binding affinities ranging from −5.5 to −10.2 kcal/mol. Among the compounds, quercetin exhibited the highest binding affinity against DPP4 (−8.8 kcal/mol) and COX-2 (−9.3 kcal/mol), while bromodiolene showed the strongest interaction with HMG-CoA reductase (−10.2 kcal/mol). ADMET analysis demonstrated favorable pharmacokinetic properties, with several compounds showing high gastrointestinal absorption, bioavailability scores of 0.55, and compliance with Lipinski’s and Veber’s drug-likeness rules. Most compounds also exhibited minimal predicted toxicity, supporting their safety profile. Overall, the findings highlight guava leaves as a promising natural source of bioactive phytochemicals with potential applications in the development of nutraceuticals, functional foods, and plant-based therapeutic agents.