Integrated in silico dissection of ABC transporter- mediated hepatoprotective by apigenin and luteolin from Eclipta prostrata using network pharmacology, molecular docking and ADME-toxicity profiling
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Liver disease poses a significant global health challenge, necessitation the discover of safer, multi-target natural hepatoprotective agents. In this work, the hepatoprotective attributes of Apigenin and Luteolin, major flavonoids from Eclipta prostrata L., using an integrated in silico framework. A combination of network-based target exploration, pharmacokinetic and toxicological prediction, and structure-based molecular docking were employed to elucidate their mechanisms. ADME-toxicity predictions indicated favourable drug likeness, good oral absorption, and low toxicity for both compounds, suggesting a promising safety profile for therapeutic application. Network and Venn analysis identified 12 common overlapping targets, including XDH, MAOA, ALOX5, GSK3B, PARP1, ABCG2, TOP1, ESR1, ACHE, PTGS2, ABCC1, AND CETR linking these phytochemicals to lover-associated pathological mechanisms. Functional enrichment analysis using gene ontology and KEGG pathway revealed involvement in xenobiotic detoxification, oxidative stress management, ABC transporter activity, bile secretion and metabolic balance. Molecular docking demonstrated stable and strong interaction of Apigenin and Luteolin with key ABC transporters (CFTR, ABCC1 and ABCG2), mediated by hydrogen bonding, pi stacking, and hydrophobic forces. Apigenin exhibited the highest affinity for CFTR Luteolin showed comparable binding and strong interaction with ABCG2, suggesting the role in enhancing toxic efflux and effector hepatoprotective. These finding indicate the Apigenin and Luteolin may act as promising natural hepatoprotective molecules through transporter modulation, antioxidant and anti-inflammatory pathway. The study provides molecular insight supporting the development of natural multi target apoptotic agent, with experimental validation recommended for clinical translation.
