Structural Prediction and Comparative Molecular Docking Studies of Hesperidin and L-Dopa on Α-Synuclein, MAO-B, COMT and UCHL-1 Inhibitors

Abstract

Parkinson disease (PD) is due to oxidative stress and excitotoxicity leading to depletion of neurotransmitters like dopamine, epinephrine, nor-epinephrine, serotonin, abnormal ubiquitination and mitochondrial dysfunction. Aim and Objective: The present work deals with the insilico docking studies of target proteins such as α- synuclein, MAO-B and COMT, UCHL-1 inhibitors with hesperidin and L-Dopa. Methods: The insilico docking studies were carried out using AutoDock version 4.2. Results: The docking energy of hesperidin with α- synuclein showed binding energy -1.0 kcal/mol whereas L-Dopa showed binding energy -4.44 kcal/mol. Hesperidin with MAO-B showed binding energy -6.26 kcal/mol whereas L-Dopa showed binding energy -4.4 kcal/mol. Hesperidin showed binding energy -2.47 kcal/mol with COMT whereas L-Dopa showed binding energy -5.22 kcal/mol. Hesperidin with UCHL-1 showed binding energy -6.08 kcal/mol whereas L-Dopa showed binding energy -4.24. Conclusion: These results clearly indicate that the flavonoid hesperidin have similar binding sites and interactions with α-synuclein, MAO-B, COMT, UCHL-1 compared to the L-Dopa the standard drug.