GC-MS analysis and pharmacological potentiality of (L.) Thwaites leaves and fruit extracts: an in vitro and in silico studies.

() is widely used in Asian countries for treating various diseases and as a vegetable, yet its bioactive properties remain under-researched. It is traditionally utilized in Ayurveda and the AYUSH system of medicine for its medicinal properties, and commonly used to treat digestive disorders, respiratory issues, and inflammatory conditions. This study aims to identify the phytochemicals in leaves and fruit extracts and evaluate their biological activities. Phytochemicals in methanol extracts of fruits and leaves were identified by GC-MS analysis. Antioxidant and cytotoxic activities were assessed using the DPPH free radical and nitric oxide (NO) scavenging assay and brine shrimp lethality test. Antibacterial activity was evaluated against , , , , while antifungal properties were tested against . Molecular docking was conducted to predict the effectiveness of phytochemicals against NADPH oxidase and the effector OspG. Nine compounds were detected from both extracts. The methanol leaves extract exhibited superior antioxidant activity compared to the fruit extract, with IC values of 111.81 ± 8.99 µg/ml and 174.81 ± 4.86 µg/ml, respectively, as determined by the DPPH scavenging assay. The nitric oxide (NO) scavenging assay also revealed higher potency in the leaves extract (IC = 138.59 ± 1.50 µg/ml) compared to the fruit extract (IC = 196.47 ± 1.72 µg/ml). Both extracts showed significant antimicrobial activity against all tested microorganisms. In silico studies indicated notable inhibitory activity of all phytochemicals against the target proteins, with Linoelaidic acid and 9-Octadecenamide, (Z)- exhibiting the highest activity against NADPH oxidase (PDB: 2cdu) and OspG effector kinase (PDB: 4bvu), respectively. These findings suggest that has potent antioxidant and antimicrobial activities. Compounds from this plant could serve as lead compounds for developing antioxidant and antibacterial agents. However, molecular studies should be addressed.