Phytochemical Profiling and Anticancer Evaluation of Lantana camara Using Integrated Experimental and Computational Approaches

Natural products remain an indispensable source of structurally diverse bioactive molecules for anticancer drug discovery. Present study examines the antioxidant, anticancer, and molecular activity of Lantana camara leaf ethanolic extract (LCEE) in integrated LC-MS profiling, in vitro experiments, network pharmacology, molecular docking, and ADMET analysis related to BCL2-associated pathways in prostate (PC-3), lung (A549), liver (HepG2), breast (MCF-7), and oral (KB-3-1) cancer. LC-MS identified 18 phytochemicals, including beta-nicotinamide adenine dinucleotide hydrate (S3), beta-nicotinamide adenine dinucleotide oxidized form (S4), delphinidin-3-O-beta-glucopyranoside (S6), marein (S11), and nicotinamide hypoxanthine dinucleotide sodium salt (S13); in the previous study, LCEE demonstrated potent antioxidant activity via ABTS, DPPH, and H2O2 assays, alongside dose-dependent cytotoxicity with IC50 values of94.53 mg/mL (MCF-7); while in a continued current study dose-dependent cytotoxicity with IC50 values of 76.62 mg/mL (A549), 132.4 mg/mL (HepG2), 112.5 mg/mL (PC-3), and 85.7 mg/mL (KB-3-1), achieving 65–83% maximum inhibition. Network pharmacology identified 753 compound targets overlapping BCL2 genes and cancer transcriptomes forming PPI networks that were enriched in apoptosis regulation, proteostasis (HSP90AA1/HSP90AB1 hubs), lysosomal pathways (CTSD), and oncogenic signalling (EGFR, CASP3), and lead compounds with docking scores − 13 kcal/mol (e.g., S4-HSP90AB1: -15.88 kcal/mol These results make L. camara phytochemicals multi-target BCL2 network modulators, making them a subject of activity-driven fractionation and in vivo validation of the development of anticancer leads.