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In silico approaches for the study of new antiparkinson’s agents
* 1 , 1, 2 , 3
1  Department of Chemistry, Faculty of Sciences, University Mohamed kheider, Biskra
2  Department of Chemistry, Laboratory of Natural Substances and Bioactive (LASNABIO), University of Abou-Bakr Belkaid
3  Department of Chemistry, LMCE Laboratory, Group of Computational and Pharmaceutical Chemistry, Faculty of Sciences, University of Biskra
Academic Editor: Julio A. Seijas


Parkinson's disease (PD) is the second most common neurodegenerative chronic disorder in the older people, caused by the loss of dopaminergic neurons in the brain, which leads to the dopamine depletion. Among its symptoms (resting tremor, rigidity, dementia...). Monoamine oxidase B (MAO-B) is a key enzyme in PD. The inhibition of it increases the level of dopamine in the brain by preventing its degradation, especially in the early stages of the disease.

In the present work, we combined molecular docking with ADME analysis of a new class of ten derivatives of indanone in order to reduce the metabolic depletion of dopamine through inhibiting the MAO-B.

A molecular docking study was performed to clarify bonding modes and affinities between the active site residues of MAO-B with the new class derivatives of indanone, followed by the ADME prediction to check the druglikeness properties of the best ligands obtained using the method above.

Molecular docking results show that the ligands: L3 and L5 present a high negative score energy (-8.809 kcal/mol, -9.276 kcal/mol) respectively with a good RMSD values (1.419Å, 1.560 Å) respectively. Moreover, the ADME prediction gave promising results that those ligands have an oral bioavailability and a high level of gastrointestinal absorption, which means they can be good inhibitors against Parkinson's disease.

Keywords: Parkinson's disease, MAO-B, Indanone derivatives, Molecular docking, ADME.