Unveiling the anticancer potential of the ethanolic extract from Pometia pinnata: Molecular dynamics targeting CHK1 and cytotoxicity study on MCF-7 cells

Abstract

Cancer remains one of the most lethal diseases globally, with CHK1 being a critical pathway frequently altered in cancer progression. This study evaluated the anticancer and cytotoxic properties of the ethanol extract of Matoa (Pometia pinnata) leaves in silico and in vitro. Maceration was conducted to obtain the ethanol extract with physicochemical, pharmacokinetic, and toxicity predictions conducted using Lipinski’s Rule of Five, pkCSM, and Pro-Tox II. Molecular docking was performed using Autodock Vina and DOCK6.2, followed by molecular dynamic simulations using GROMACS. Cytotoxicity assays on MCF-7 cells were carried out using the MTT methods. The results demonstrated that the extract tested positive for flavonoids, alkaloids, tannins, saponins, glycosides, and steroids. The extract also shows potential inhibitory activity against CHK1, supported by favorable binding affinities and critical amino acid interactions. Additionally, the extract exhibited a moderate cytotoxic effect on cell MCF-7 with an IC50 of 139 µg/mL.