In silico Screening of the Potential Colorectal Cancer Inhibitor from Okra Pods Extract and Iron Nanoparticle (FeNP)

Colon cancer is a deadly cancer that affects the colorectal region. This cancer is the second highest leading cause of cancer related death just behind lung cancer. According to the World Health Organization (WHO) there are around 1,9 million new colon cancer cases and more than 930 thousands deaths caused by colon cancer during 2020. Conventional methods to treat colon cancer, such as operation, chemotherapy and radiotherapy have drawbacks. One potential alternative to treat colon cancer is to target the Human Uridine Phosphorylase 1 (hUPP1) enzyme which plays a role in the growth of colon cancer. The use of nutraceutical products from okra pods extract conjugated with various FeNP is predicted to inhibit the growth of colon cancer. This research aims to analyze the nature of active compounds from okra fruit as well as the conjugation effect of various FeNP. Methods performed in silico with drug-likeness approach, molecular docking, and molecular dynamics simulation. In drug-likeness, addition FeNP have affected pharmacokinetics properties of the compounds where the addition of Fe, FeO, and Fe₃O₄ demonstrated better antineoplastic and anti-inflammatory (intestinal) activity compared to Fe₂O₃. Molecular docking shows that all compounds have qualified the lipinski rules with binding energy and RMSD that indicated strong and stable interactions against hUPP1 enzyme. Molecular dynamic simulation and MM-GBSA shows great stability and a consistent interaction between okra pods extract compounds toward hUPP1 enzyme during simulation. This result shows that compounds from okra pods extract can potentially be used to treat colon cancer.