Identification and Designing Inhibitors for Hepatocellular Carcinoma by Targeting Claudin-10 Shankari B., Rambabu M., Jayanthi S.* Computational Drug Design Lab, School of Bio Sciences and Technology, VIT University, Vellore-632014, Tamil Nadu, India *Corresponding Author E-mail: jayanthi.s@vit.ac.in
Online published on 31 October, 2018. Abstract Claudin(CLDN) family proteins are highly involving in human cancer in lung cancer, hepatocellular carcinoma and breast cancer. Hepatocellular carcinoma is initiated due to dysregulation of CLDN-10. It's also called as malignant hepatoma, the most well-known types of liver cancer. Hence, we aim to propose lead compounds for CLDN-10 inhibition by computational approach. We performed computational workflow using PyRx and AutoDock for virtual screening and docking. In this study, the modelled structure of CLDN-10 is used as target and alfalfa compounds as the ligand dataset. Ligands were docked into active site of CLDN-10 based on structure based drug design. Moreover,virtual screening was done for all 18 compounds of alfalfa ayurvedic plant. Furthermore, we found one best molecule eriodictyol as the top lead with least binding affinity and high number of hydrogen bonds in binding site with the help of docking. This computational study reports eriodictyol as potential lead compound from alfalfa ayurvedic plant. This study provides more insights on the inhibition mechanism of CLDN-10 with lead candidate eriodictyol and further experimental studies can initiate specific hepatocellular carcinoma drug. Top Keywords Claudin-10 inhibitor, Hepatocellular carcinoma, Virtual screening, Molecular docking, Alfalfa compounds. Top |