In Silico Molecular Docking Analysis of Flavone and Phytol from Vilvam (Aegle marmelos) against Human Hepatocellular Carcinoma (HepG-2) Mitochondrial Proteins

Abstract

The vilvam fruit is an important source of phyto compounds, that are a good natural resource for curing several health illnesses. Annually, around 906,000 new cases and 830,000 deaths worldwide are attributed to liver cancer, making it one of the most prevalent malignant tumors. Humans' physical and mental well-being, as well as their social and economic advancement, are seriously threatened by and challenged by liver cancer. The molecular interactions between biological chemicals originating from plants and proteins relevant to apoptosis, however, are not well documented in research. Therefore, the objective of this study was to determine the potential biological compounds of flavone and phytol found in the vilvam fruit and examine their interactions with the targeted apoptotic proteins using molecular docking simulation towards liver cancer mitochondrial signalling pathway proteins such as Caspase 3, Caspase 9, Bax, Bcl-2, PARP, p53, and Cytochrome C. Flavone showed a docking score with Caspase 3 (-10.51 kcal/mol), Bax (-9.49 kcal/mol), Bcl-2 (-11.10 kcal/mol), PARP (-10.22 kcal/mol) and p53 (-10.36 kcal/mol), but could not bind with Caspase 9 and Cytochrome C, while phytol could not bind with all the apoptotic proteins. The consequence of Lipinski rule recommends that flavone is the best curative drug for liver cancer. Docking results verify the application of flavone as a potential and natural therapeutic agent to treat diseases.