In Silico Interaction Studies of Various Antioxidant Molecules with MAO-B Protein – A Potent Secondary Drug Target in Parkinson’s Disease

Abstract

Objective: Parkinson’s Disease (PD) remains to be the second prominent neurodegenerative disorder affecting the oldster populace. Administration of dopamine is the existing therapeutic choice to treat PD disorder. Contradictorily, administrated dopamine is readily oxidised by monoamine oxidase type B (MAOB) protein. Thus, MAOB is a potent secondary drug target for treating PD. The main objective of this present investigation is to compare, analyse and conclude the best adjuvant drug for the PD therapy. Methods: Molecules with high antioxidant properties were shortlisted for this study. This in-silico study was carried out by utilising several bioinformatics tools such as Patch Dock, Discovery studio software and CPHmodels-3.0. Findings: Alpha Tocopherol and Essential long chain fatty acids exhibited a good affinity binding scores than the existing adjuvant therapy drugs. The atomic contact energy of the docked complex of Alpha Tocopherol - MAOB is -373.83 Kcal/Mol and Docosahexaenoic Acid (DHA) - MAOB is -322.77 Kcal/Mol. Alpha Tocopherol and DHA was more significant than the Safinamide-MAOB complex with the atomic energy of - 302 Kcal/Mol. Novelty: The present study has comprehensively compared the in-silico interaction of various PD adjuvant drugs with the MAOB target and revealed the better MAOB inhibitor with their detailed interaction map and atomic contact energy. Keywords: Parkinson’s Disease; MAOB; Essential fatty acids; Selegiline; Tocopherol; MAOB inhibitors