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.

背景：肝癌又称肝癌，起源于肝脏。肝细胞癌（HCC）是常见的原发性肝癌，是世界范围内新出现的问题之一。由于分子机制和其他 HCC 机制尚不清楚，因此很少有治疗方法可用于治疗 HCC。环氧合酶 2 (COX-2) 是肝细胞癌最有希望的靶点之一，是在前列腺素生物合成步骤中将花生四烯酸转化为前列腺素 H2 的二聚酶之一。多种天然生物活性化合物参与治疗各种类型的癌症。橘皮素是一种存在于柑橘类水果果皮中的天然多甲氧基黄酮，可作为抗氧化调节剂和抗癌剂。

目的：本研究的主要目的是寻找一种合适的肝细胞癌抑制剂。

方法：使用分子对接和分子动力学等计算方法来确定肝细胞癌的潜在抑制剂。

结果：在这项研究中，COX-2 被认为是肝细胞癌的潜在靶标，用橘皮素进行了检查。

结论：橘皮素针对 C0X-2 进行了筛选，包括分子对接、DFT 分析、ADMET 预测和分子动力学模拟。橘皮苷具有良好的对接分数，通过 ADMET 预测实现了药理特性，并且蛋白质-配体复合物在分子动力学模拟中具有良好的稳定性。