1 Assistant Professor Department of Bioinformatics, School of Life Sciences, Vels Institute of Science, Technology and Advanced Studies (VISTAS), Pallavaram, Chennai-600117, Tamil Nadu, India
2 Assistant Professor Department of Bioinformatics, School of Life Sciences, Vels Institute of Science, Technology and Advanced Studies (VISTAS), Pallavaram, Chennai-600117, Tamil Nadu, India
3 Assistant Professor Department of Biochemistry, School of Life Sciences, Vels Institute of Science, Technology and Advanced Studies, Pallavaram, Chennai - 600117, Tamil Nadu, India
4 Assistant Professor Department of Civil Engineering, Vels Institute of Science and Technology in Advanced Studies (VISTAS), Pallavaram, Chennai-600117, Tamil Nadu, India
*Corresponding Author E-mail: kireseesaghana.sls@velsuniv.ac.in
Hepatocellular carcinoma (HCC) is the most prevalent form of liver cancer, representing approximately 90% of all liver cancer cases and is the second leading cause of cancer-related deaths. Hepatitis B virus (HBV) infection is the primary risk factor for HCC, responsible for about 70-80% of HCC cases in India and around 55% worldwide. This study aims to identify bioactive compounds that can counteract Hepatitis B infection. The human hepatitis B capsid protein (1QGT), a key protein involved in the malignant transformation process, was selected for virtual screening with various phytochemical compounds from different plants. Following virtual screening and pharmacokinetic analysis using Swiss ADME and admetSAR, 16 compounds were shortlisted and docked with the target protein using AutoDock Vina. The docking results were compared to Tenofovir. The analysis indicated that the compounds 4,7-Methanofuro[3,2-c] oxacycloundecin-6(4H) one (-8.7kcal/mol) and Luvangetin (-8.1kcal/mol) are potential inhibitors of the Human Hepatitis B viral capsid protein.
Hepatocellular carcinoma, Hepatitis B infection, Hepatitis B capsid protein, Virtual screening, Docking
