In Silico Molecular Docking Of Cucurbitacin Derivatives For Their Anti-Proliferative Activity Against Tyk2 (Tyrosine Kinase 2) Receptor

Research Article
Somenath Bhattacharya
DOI: 
xxx-xxxxx-xxxx
Subject: 
science
KeyWords: 
Cancer, Lung Cancer, Cucurbitacin derivatives, TYK2 receptor, RAS-RAF pathway, Preparation of receptor (protein), Docking, Lipinski’s rule, Prediction of ADMET (Absorption, Distribution, Metabolism, Excretion & Toxicity) properties.
Abstract: 

Drug discovery & development is an intense, lengthy & an interdisciplinary venture. In silico is an expression used to mean performed on computer or via computer simulation. In silico drug designing is a form of computer-based modeling whose technologies are applied in drug discovery processes. It has been of great importance to develop fast & accurate target identification and prediction method for the discovery of targeted drugs, construction of drug-target interaction as well as the analysis of small molecule. TYK2 (Tyrosine kinase 2) is critical receptor that creates gene transcription. However, mutational changes in these receptors leading to uncontrolled cellular proliferation or cell death. In humans, mutations in TYK2 is responsible for nearly 50% of lung cancers. In this paper in-silico docking were performed of natural cucurbitacin derivatives & various standard compounds that are thought to have potential to inhibit mutated TYK2 receptor. Out of 17 cucurbitacin derivatives & various standard compounds, Cucurbitacin O shows inhibition activity against TYK2 receptor. From this study, it is observed that Cucurbitacin O has promising inhibitory effect against lung cancer than other cucurbitacin derivatives & various standard compounds.