Background: Liver cancer is otherwise known as Hepatic cancer which originated from
the liver. Hepatocellular carcinoma (HCC) is the common primary Liver cancer and is one of the
emerging problems worldwide. Very few treatments are available to treat HCC because the molecular
mechanism and other HCC mechanisms are still unclear. Cyclooxygenase 2 (COX-2), one of the
most promising targets for Hepatocellular Carcinoma, is one of the dimeric enzymes which convert
Arachidonic acid into Prostaglandin H2 in the step of Prostaglandin biosynthesis. Several natural
bioactive compounds are involved in the treatment of various types of cancers. Tangeretin, a natural
polymethoxyflavone present in the peel of citrus fruits, acts as an anti-oxidant modulator and anticancerous.
Objectives: The main objective of this study is to find a suitable inhibitor for Hepatocellular Carcinoma.
Methods: Computational approaches like molecular docking and molecular dynamics were performed
to identify the potential inhibitor for Hepatocellular Carcinoma.
Results: In this study, COX-2 was considered as a potential target for Hepatocellular Carcinoma
which was examined with Tangeretin.
Conclusion: Tangeretin was screened against C0X-2 which includes Molecular Docking, DFT analysis,
ADMET prediction, and Molecular Dynamics simulation. Tangeretin had good docking scores,
fulfilled the pharmacological properties through ADMET prediction, and the Protein-Ligand complex
had good stability in Molecular Dynamics simulation.