Phytochemical profiling, antimicrobial and antioxidant activities of Coleus amboinicus Lour. leaves: In vitro, network pharmacology, and molecular docking analyses

Context: Coleus amboinicus is a plant rich in bioactive compounds and offers diverse pharmacological effects. Free radicals and microbes are common health problems that trigger numerous diseases. Therefore, studies on the pharmacological effects of the active compounds in this plant are necessary. Aims: To characterize the bioactive compounds of C. amboinicus and to evaluate its antimicrobial and antioxidant activities using in vitro, network pharmacology, and molecular docking approaches. Methods: Phytochemicals were quantified colorimetrically, and metabolites were profiled by LC-HRMS. Antimicrobial activity was tested against Staphylococcus aureus, Escherichia coli, Candida albicans, methicillin-resistant S. aureus (MRSA), and multidrug-resistant (MDR) via MIC/MBC assays, while antioxidant capacity was assessed using DPPH and ABTS assays. Network pharmacology and molecular docking predicted potential targets. Results: The extract showed significant antimicrobial effects against S. aureus and C. albicans as well as significant antioxidant activity. Molecular docking showed strong binding between key compounds with BCl2, MAPK1, and MMP2 in the microbial-induced endocrine resistance pathway and CAMK2B, MDM2, and MAP2K2 proteins in the proteoglycans in the cancer pathway, in the free radical-induced pathway. Conclusions: These findings indicate that C. amboinicus has promising antimicrobial and antioxidant properties. Therefore, this species could continue to be developed as an alternative product in the functional food and pharmaceutical industries.