Exploring the anticancer potential of rhizomes: insights from molecular docking and DFT investigations on chlorogenic acid and beyond.

(L.) Thwaites rhizomes (LSR), historically utilised in traditional medicine for various health sufferings, including cancer, represent an intriguing yet underexplored reservoir of bioactive constituents. Our study focused on exploring the anticancer potential of LSR and its phytoconstituents. The methanol extract of LSR exhibited significant cytotoxicity against various cancer cell lines compared to other extracts. The fractionation of methanol extract resulted in the isolation of chlorogenic acid (CA), oleanolic acid, β-amyrin, and lyonoresinol. Molecular docking analysis of these isolated compounds targeted at the active sites of CDK-2, VEGFR-2, and ToP-2A enzymes revealed the superior docking score of CA compared to the other constituents. Additionally, density functional theory studies indicated the strong electrophilic nature of CA and its potential for robust enzyme binding interactions. Subsequent MTT assays focusing on CA exhibited significant activity against all tested cell lines, with IC values ranging from 21.56 to 72.60 μg/ml, comparable to quercetin.