Activity study of Kaempferia pandurata Roxb. extract as antiestrogen receptor (-) breast cancer cell line 3,4-methylenedioxyamphetamine-MB-231 by molecular docking and 3-(4,5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide assay

Abstract

This research was determined the cytotoxic activity of extract the rhizomes of Kaempferia pandurata as anti-breast cancer in 3,4-methylenedioxyamphetamine (MDA)-MB-231 cell line by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay and study of estrogen receptor (ER) negative with target vascular endothelial growth factor (VEGF) by molecular docking approach. Materials and Methods: The docking study was conducted using AutoDock Vina. The macromolecule was retrieved from protein data bank (PDB), with ID code 2OH4 and saved in PDB format. The ligands were prepared using Marvin Sketch and saved in.PDB format. The next step was in vitro assay of the extract against MDA-MB-231 cell line using MTT test. From this assay, we will get the half maximal inhibitory concentration (IC50) value of extract. Results: Compounds pinostrobin and pinocembrin have the lowest Gibbs energy and Ki values, even lower compared to gossypol, which means that this molecule is most active when bound to VEGF. The hydrogen bonds that occur between the pinostrobin and the receptor are similar to the hydrogen bonds that are present between gossypol and its receptor, called Phe1045, Val846, Leu1033, and Cys917. This amino acid as active site of VEGF. The IC50 value of standard cisplatin, doxorubicin, and hexane extract was 18.4, 1.24, and 20.54 μg/ml, respectively. Hexane extracts of K. pandurata demonstrated antiproliferative activities. Conclusion: The extract rhizomes of K. pandurata with pinostrobin and pinocembrin chalcone as major compounds showed potent activity as anticancer against breast cancer cell line.