In silico docking of phytochemicals from Indigofera aspalathoides to identify potent inhibitors of MAP kinase.

In the present article, around 40 compounds from Indigofera aspalathoides were screened for inhibition of MAP Kinase, as mitogen-activated protein Kinase plays a vital role in many signaling pathways for transducing the extracellular signals. Screening of MAPK inhibitors is essential for direct inhibition of other effector proteins downstream in MAPK pathway. For this purpose In silico molecular modeling and molecular docking were performed to predict the variation in binding efficiency of a diverse set of compounds. The bonding energy and docking score were utilized to determine the binding efficiency of tested compounds. Results showed that the three compounds were found to be a potent inhibitors of MAPK. It was concluded that these compounds might be explored for inhibiting MAPK and other proteins involved in cell proliferation and cell division in diseases related to neuronal dysfunction and tumorigenesis. [ABSTRACT FROM AUTHOR]