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 human
diseases such as autoimmune diseases, heart failure, Alzheimer disease, and Parkinsonism. Our aim is to do in-silico screening of phytochemicals of
Morinda 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 ligands
present in the crystal structure 4F9Y.
Results: Isoprincepin and balanophonin show better docking scores when compared to reference ligands in the protein. Isoprincepin has potential
to 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 a
conformational change known as glycine flip phenomenon. Balanophonin has favorable physiochemical properties for blood-brain barrier penetration
and 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.
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