Comparative in Silico Docking Studies of Hinokitiol with Sorafenib and Nilotinib against Proto-Oncogene Tyrosine-Protein Kinase(ABL1) and Mitogen-activated Protein Kinase (MAPK) to Target Hepatocellular Carcinoma

Abstract

Cancer is fundamentally a disease of disordered gene expression. Hepatocellular carcinoma is a well known and third most common cancer worldwide. The protein – ligand interaction plays a imporatant role in structural based drug designing for disease. Hinokitiol (HIOL) is also known as ??-thujaplicin, is found in the heartwood of cupressaceous plants and naturally occurring tropolane derivative is a known biochemical target other than the fact that it induces apoptosis. The docking scores of the active constituents are compared against the standard drugs. The 3D structures of the constituents (Nilotinib, Sorafenib and Hinokitiol) are obtained from PubChem compound. The target for docking studies is selected as Proto-oncogene tyrosine-protein kinase ABL1 and Mitogen-activated protein kinase. Docking analysis is done by initially selecting the target for the disease and followed by obtaining the 3D structure of Proto-oncogene tyrosine-protein kinase ABL1 and Mitogen-activated protein kinase 14 (PDB ID:2HZI) and (PDB ID: 3LFF) respectively from protein data bank. The ABL1 and MAPK was docked with the above said drugs and based upon the lipin rule, rerank score and mol dock score we chosen the hinokitiol having good interaction with receptor molecule and docking studies has been carried out through Molegro Virtual Docker (MVD).