Unveiling the anticancer potential of Conyza bonariensis: integrative analysis through LC-MS, DFT, and molecular docking

Abstract

Conyza bonariensis, commonly named “dhania booti” in the context of Pakistan, is a species classified within the Asteraceae family and exhibits a multitude of biomedicinal applications. The purpose of this study was to evaluate the ethanolic extract of C. bonariensis's anticancer potential using molecular docking analysis, density functional theory (DFT), and the MTT assay. Ethanolic extracts from various plant parts were prepared using Soxhlet apparatus. The chemical composition of the extract was analyzed through LC-MS, identifying key bioactive compounds such as kaempferol rutinoside (8), kaempferol 3-O-sulfatestannane (9), 1-cyclohexyleicosane (10), chlorogenic acid (11), 4-formyl-2-(4-hydroxyphenyl)-5-propenylbenzofuran (12), and apigenin (13). These compounds, primarily the leaf extract, demonstrated notable activity against liver and breast cancer. MTT assay results revealed percentage viabilities of 91.95 ± 6.17% (roots), 60.85 ± 1.97% (leaves), and 82.49 ± 1.09% (stems) at 200 μg mL⁻¹ in MCF-7 breast cancer cells. The leaf extract, showing the most promising anticancer activity, was further analyzed against liver cancer cells, yielding an IC₅₀ value of 1.72 μg mL⁻¹. From DFT-based Frontier molecular orbital (FMO) analysis, the identified compounds (8–13) exhibited the highest energy gap values in ethanol, indicating significant reactivity. Molecular docking was performed using PyRx AutoDock Vina software against liver cancer protein (PDB code: 4HJO). The docking results highlighted compounds 8, 11, 13, 12, 9, and 10 with binding affinity values of −9.9, −8.8, −8.5, −7.7, and −5.6 kcal mol⁻¹, respectively. Four hydrogen bonds were detected in the docked complexes, indicating strong binding interactions. The molecular docking interactions suggest that the bioactive compounds identified from the leaf extract could be responsible for the traditional medicinal uses of C. bonariensis and its potential as a source of natural anticancer agents.