VIRTUAL SCREENING OF PHYTOCHEMICALS OF MORINDA CITRIFOLIA AS ANTI-INFLAMMATORY AND ANTI-ALZHEIMER AGENTS USING MOLEGRO VIRTUAL DOCKER ON p38-α MITOGEN ACTIVATED PROTEIN KINASE ENZYME

Abstract

Objective: Pharmacological and genetic inhibition of p38α mitogen-activated protein kinase (p38α MAPK) has potential in the treatment of humandiseases such as autoimmune diseases, heart failure, Alzheimer disease, and Parkinsonism. Our aim is to do in-silico screening of phytochemicals ofMorinda citrifolia for p38α MAPK inhibitory property by docking method.Methods: We did docking of various phytochemicals present in M. citrifolia against p38α MAPK enzyme extracted from Protein Data Bank (ID-4F9Y),by utilizing the Molegro virtual docker Software. The docking scores of phytochemicals were compared with the scores of native reference ligandspresent in the crystal structure 4F9Y.Results: Isoprincepin and balanophonin show better docking scores when compared to reference ligands in the protein. Isoprincepin has potentialto act in a highly selective manner on p38α MAPK as it binds to Met 109 in the phylogenetically conserved kinase hinge region and thereby induces aconformational change known as glycine flip phenomenon. Balanophonin has favorable physiochemical properties for blood-brain barrier penetrationand can act on p38α MAPK in the brain.Conclusion: Some of the phytochemicals present in M. citrifolia have p38α MAPK binding and possible inhibitory potential.Keywords: p38α mitogen-activated protein kinase, Isoprincepin, Balanophonin, Molegro virtual docker