Abstract

IDENTIFICATION OF POTENTIAL ONCOGENE AND TRANSCRIPTION FACTOR INHIBITORS USING IN-SILICO METHODS

*Sumera Banu C.J, Kusum Paul, Preenon Bagchi

ABSTRACT

Identification of oncogenes and transcription factors causing Head and Neck Cancer is an important strategy for anticancer therapy. Evolutionary relationship between the members of the two families was established. Inhibitors regulate the digestive and respiratory systems, and hence, the inhibition of oncogenes and transcription factors (protein molecules) has emerged as one of the most promising strategies for the treatment of the disease. Virtual screening was performed to identify new inhibitors. A dataset of 44 potential inhibitors from 32 natural compounds having anti-cancer properties was prepared. Docking studies was carried out on the protein molecules against the inhibitors. A good number of interactions with important residues at the binding sites were found in 21 docking cases, of which, 5 inhibitors were from organic products. Drug-like properties were found for the set of inhibitors from Phytocompounds and a reduced set of ligands were obtained that adhered to the Lipinski’s “Rule of Five”. It was concluded that the ligands: Quinic acid, Ellagic acid, Bilobalide, Lentinan and Glycoprotein, showed activity with the protein molecules and hence, can be used as inhibitors, post successful clinical trials. Further, tunnels and pores were computed in the protein molecules. Their physicochemical properties, i.e., hydropathy, hydrophobicity, polarity, charge, and mutability, which provide useful information about potential biological functions, were predicted

Keywords: RAS Oncogenes, Runt-related transcription factors, Virtual Screening, Docking, Drug-likeliness, Physicochemical properties