Selection of anti-angiogenic bioactive principles of Oroxylum indicum against non-small cell lung cancer (NSCLC) - angiogenesis targets: A combinatorial in-silico approach
In silico study reveals Oroxylum indicum bioactives targeting angiogenesis in non-small cell lung cancer, indicating potential multi-target therapeutic candidates.
Key Points
Identify anti-angiogenic bioactive compounds from Oroxylum indicum and characterize their molecular targets and mechanisms against non-small cell lung cancer using a computational framework.
Integrated ligand- and disease-based databases to detect overlapping targets between Oroxylum indicum phytoconstituents and non-small cell lung cancer.
Conducted protein-protein interaction network screening, hub gene selection, and GO/KEGG pathway enrichment analyses to identify critical angiogenesis regulators.
Performed molecular docking, molecular dynamics simulations, and MM/GBSA binding energy analyses to evaluate the stability of candidate compound-target interactions.
Molecular docking identified baicalein 6-O-glucoside as displaying superior binding affinity across key hub targets compared to controls.
Molecular dynamics simulations and MM/GBSA calculations validated stable binding complexes between baicalein 6-O-glucoside and both EGFR and KDR (VEGFR-2).