Evaluation of Molecular Docking and Cytotoxicity by Pycnocycla bashagardiana Fruit Essential Oil in Colon Cancer Cell Lines

Abstract

Background: Pycnocycla bashagardiana essential oil (EO) is extracted from fruits via hydrodistillation and analyzed through gas chromatography-mass spectrometry. Objectives: This study aimed to evaluate molecular docking and cytotoxicity by P. bashagardiana EO in colon cancer cell lines. Methods: The viability rates of P. bashagardiana fruit essential oil (PBFEO)-treated normal L929 and HT29 cancer cells were assessed at 0 - 500 μg/mL in 24 and 48 h by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide. The cell apoptosis percentage was investigated via flow cytometry and gene expression of BAX and BCL2 using the real-time polymerase chain reaction. In addition, the efficient myristicin binding was examined with the BCL2 protein through molecular docking analysis. Results: The half maximal inhibitory concentrations of 431.8 and 450 μg/mL in L929 cells, as well as 278.5 and 144.6 μg/mL in HT29 cells, were recorded at 24 and 48 h, respectively. The cell apoptosis percentage was examined by annexin-V-FITC. The results indicated a significant increase in the apoptosis percentage. A significant increase was also observed in HT29 cancer cells compared to normal L929 cells regarding the expression ratio of BAX/BCL2 genes. Myristicin’s binding affinity to BCL2 was relatively weak compared to the control. Conclusions: Based on the results, myristicin can be suggested as a complementary treatment for colon cancer through more effective treatment and reducing the side effects of normal cells.