Metabolomic and computational studies for antiproliferative potential of Corchorus olitorius methanol root extract and its nanocrystals

Corchorus olitorius L. Moench (Molokheia) is a common edible plant that is rich in terpenoids and flavonoids. Later, for the first time, this article was planned to study the potential of C. olitorius roots and their nanocrystals against breast cancer (MCF-7), hepatocellular carcinoma (HepG2) and colon cancer (Caco-2) cell lines. Generally, the total methanolic extract of C. olitorius roots (TMECOR) inhibited growth of MCF-7, HepG2 and Caco-2 cells with IC ₅₀ values of 42.68 ± 1.96, 37.14 ± 1.6 and 18.63 ± 1.16 µg/mL, respectively. Whereas, the nanocrystals displayed significantly higher antiproliferative potential especially against HepG-2 and Caco-2 with IC ₅₀ value of 23.288 ± 1.08 and 12.156 ± 0.61 µg/mL, respectively, While MCF-7 showed IC ₅₀ of 62.497 ± 3.63 µg/ mL. To discover which of these compounds is responsible for this activity, metabolomic analysis of TMECOR was studied. It revealed presence of a diversity of metabolites ( 1–15 ) largely dominated by phenolic compounds. In silico network analysis and molecular docking to explore the anticancer efficacy of Corchorus olitorius extract against MCF-7, HepG2, and Caco-2 cancer cell lines. Central hub genes implicated in key oncogenic pathways, such as EGFR and BRAF, were pinpointed and subjected to rigorous docking protocols, using the crystal structures of EGFR (PDB ID: 1M17) and BRAF ^V600E (PDB ID: 5JRQ). The docking outcomes highlight significant binding affinities for compounds within the extract, notably Chlorogenic acid and Rutin, implying their potential as dual inhibitors for these critical cancer pathways. These findings offer a foundational understanding for subsequent empirical studies and the potential crafting of novel cancer therapies.