Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2014 Vol: 6 Issue: 11

In silico docking analysis of Janus kinase enzymes and phytochemicals

Abstract

Emerging challenges on outspread of diseases are accelerating extensive research on the discovery of new drugs. For this purpose, phytochemicals with its long history of traditional use are now being utilized as potential sources due its efficacy and safety. The application of computational biology is further aided to improve the process of initial screening through its fast, convenient and cost effective approach. Janus kinase is a key enzyme in the JAK - STAT pathway leading to various inflammatory diseases. In this study in silico enzyme-inhibitor binding simulation experiment was performed between eight phytochemicals and Janus kinase enzymes (JAK 1, 2 and 3) using the Patchdock docking server. Curcumin was found to have strongest binding potential when compared with other test chemicals. Random rotamers of curcumin improved its specificity towards specific JAK. The results suggested that in future this compound can be utilized therapeutically as a natural occurring JAK inhibitor.