Natural composites from plant therapeutics are used to treat infections and conditions with fewer side effects and easy accessibility. Network pharmacology aims to identify potential targets and elucidate the mechanisms of action of bioactive components present in Orthosiphon aristatus (Blume) Miq. The compound-target network and protein-protein interaction analyses were performed using the STRING database. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment were implemented for hub genes. These findings indicated that the ethanol extract obtained from the leaves significantly affected DPPH and inhibited the denaturation of egg albumin compared to HRBC. Network pharmacology was used to gain insight into the primary target genes, potential mechanisms, molecular docking, ADME/T, and stimulation. The p53 tumor signalling pathway has become a significant regulatory node in various pathological processes, requiring coordinated activities in network pharmacology, and a binding of 0.838 is believed to be identical and perfect. The complex effects of EP300 0.953, ESR1 0.999, HSP90AA1 0.891, and IGFIR-665. The docking binding energies for succinic acid (3BIY-5.97, IJQH - 6.19 kcal/mol) were calculated. Succinic acid complexes were used to perform the MD simulations. The simulated complexes revealed the stability and ligands in the binding pocket. The bioactive compounds of succinic acid effectively inhibited drug-metabolizing enzymes, as indicated by a favorable ADME/T score. Thus, using an appropriate platform for network pharmacology, molecular docking, molecular dynamics, and in vitro experiments, this study provides, for the first time, a clearer understanding of the antioxidant and anti-inflammatory properties and identification of molecular-level bioactivities of O. aristatus.
