In Silico Molecular Docking Analysis and ADME Properties of 1,3,7-trimethylpurine-2,6-dione from Passiflora edulis Endocarp against Mitochondrial Proteins of Human Hepatocellular Carcinoma

Abstract

Liver cancer is one of the most common malignant tumors, accounting for about 906,000 new cases and 830,000 deaths globally each year. To combat cancer, researchers are looking for novel supplementary or alternative therapies, such as targeted approaches. A computational modeling technique that has new potential for cancer cell targeting through medication design and discovery programs is molecular docking. When compared to other traditional cancer therapy methods, this computational drug design methodology can be considered more economical and time-efficient. Therefore, the goal of this study was to identify the possible biological compound of 1,3,7-trimethylpurine-2,6-dione present in the passion fruit (Passiflora edulis) endocarp and investigate their interactions with the targeted apoptotic proteins using molecular docking (ArgusLab) simulation toward liver cancer mitochondrial signaling pathway proteins like Caspase 3, Caspase 9, Bcl-2, BAK, p53, CFLAR, and Cathepsin D as well as the absorption, distribution, metabolism, and excretion prediction (ADME) of 1,3,7-trimethylpurine-2,6-dione. 1,3,7-trimethylpurine-2,6-dione showed a docking score with Caspase 3 (-6.27 kcal/mol), Caspase 9 (-6.16 kcal/mol), Bcl-2 (-6.14 kcal/mol), BAK (-6.23 kcal/mol), p53 (-6.35 kcal/mol), CFLAR (-6.23 kcal/mol) and Cathepsin D (-6.41 kcal/mol). According to the Lipinski rule, 1,3,7-trimethylpurine-2,6-dione shows favourable drug-likeness and may warrant further evaluation as a candidate anticancer agent.