Lablab purpureus phytochemicals demonstrate potential anticancer activity as evidenced through experimental and computational analysis.

Lablab purpureus, a seasonal delicacy in southern India, has been employed in traditional medicinal practices to treat various ailments due to its rich phytochemical content. In this study, the crude methanolic extract of L. purpureus seeds exhibited potent antioxidant, anti-inflammatory, and cytotoxic activities. Antioxidant activity was demonstrated using the DPPH, hydroxyl radical scavenging, ferric oxide reducing and ABTS radical reducing assays, while anti-inflammatory activity was demonstrated using the RBC membrane stabilization, and protein denaturation assays. LPM exhibited significant in vitro cytotoxicity towards MCF-7 and A549 cell lines, causing apoptosis and cell cycle arrests at the S and G/M phases, respectively, as evaluated using cytometric assays. In addition, the extract exhibited minimal cytotoxicity towards normal HEK-293 cell lines. GC-MS analysis identified the presence of potential compounds in the extract. Commonly overexpressed genes-CDK1, CCNA2, CCNB1, CDC20, and BUB1B-in both the breast and lung cancers were identified from reported microarray datasets. The GC-MS-identified compounds were subjected to molecular docking against the identified proteins using Maestro, Schrodinger (v14.1). Molecular dynamics simulations were performed in an orthorhombic box, with the TIP3P solvent model using Desmond tool of Schrodinger (v14.1) to study the stability of the complexes. Ligands N-Acetyl-D-glucosamine, 4-O-β-D-galactopyranosyl-β-D-Glucopyranose and 2-(acetylamino)-2-deoxy-α-D-Galactopyranose were observed to form stable complexes, in silico with CCNB1, CDC20, and CCNA2 proteins, respectively. Thus Indicating the presence of potent anti-breast and anti-lung cancer agents in Lablab purpureus.