Evaluation of Biochemical Properties, Microbial Potential, Nanoparticle Characterization and Molecular Docking for Medicinal Target Prediction of Jatropha multifida

Background: Jatropha multifida is a medicinal plant widely used in traditional medicine, yet its biochemical composition, antimicrobial efficacy, nanoparticle potential, and molecular targets remain insufficiently explored in an integrated framework. Aim: This study was designed to provide a comprehensive evaluation of its phytochemical profile, antioxidant capacity, microbial activity, nanoparticle synthesis, and in silico pharmacological relevance. Materials and Methods: Fresh leaves of Jatropha multifida were collected, authenticated, and processed into an aqueous extract. Phytochemical screening was performed to identify major secondary metabolites, while antioxidant activity was assessed using DPPH radical scavenging and ferric reducing antioxidant power assays. Quantitative analyses included total phenolics, flavonoids, and vitamin C content. Proximate, antinutrient, and mineral compositions were also determined. Green synthesis of metallic nanoparticles (silver, zinc, and copper) was carried out using the plant extract, followed by UV–Visible and FTIR characterization. Antibacterial and antifungal activities of both crude extract and nanoparticles were evaluated using standard microbiological methods. Identified phytochemicals were further subjected to in silico ADME screening and molecular docking against α-amylase to predict therapeutic targets and binding affinities. Results: The leaves demonstrated appreciable nutritional value, with high crude fibre (32.13%) and moderate protein (15.72%) content. Phytochemical screening confirmed a strong presence of saponins and phenolics, alongside moderate alkaloids. The extract exhibited notable antioxidant activity, with DPPH scavenging (57.00%) and ferric reducing power (83.00%), supported by high flavonoid (197.14 mgGAE/g) and phenolic (47.00 mgGAE/g) contents. Antimicrobial analysis showed modest activity of the crude extract, while nanoparticle formulations significantly enhanced antibacterial and antifungal effects, with copper nanoparticles demonstrating the highest potency. Spectroscopic analyses confirmed successful nanoparticle formation and functional group interactions. In silico studies revealed strong interactions of phytochemicals with fatty acid binding proteins and nuclear receptors. Molecular docking showed favourable binding affinities (−4.8 to −7.2 kcal/mol), with 1,4,7-cycloundecatriene exhibiting the strongest interaction against α-amylase. Conclusion: Jatropha multifida possesses significant biochemical, antioxidant, and antimicrobial properties, which are further enhanced through nanoparticle synthesis. The integration of experimental and computational findings suggests promising pharmacological potential, particularly in metabolic and antimicrobial applications. These results provide a strong foundation for future drug development and therapeutic exploration of this plant.