title: Structure-based design and analysis of MAO-B inhibitors for Parkinson's disease: using in silico approaches.
abstract: Parkinson's disease (PD) is a degenerative disorder of the CNS, characterized by cerebral depletion of dopamine (DA), hence one of the approaches to delay the depletion of DA is to inhibit its oxidative deamination. Monoamine oxidases (MAO) carry out the oxidative deamination of monoamines like DA. These are intracellular enzymes, located on the outer mitochondrial membrane. MAO-A and MAO-B are the two subtypes of which MAO-B is the most predominant enzyme and is commonly found in the brain. Inhibition of the MAO-B enzyme boosts the effect of both endogenous and exogenous DA. In this study, we have carried out crystal structure analysis and structure-based design of MAO-B inhibitors. We also performed molecular dynamics, flexible docking, induced-fit docking and ADME prediction of the newly designed compounds.
authors: Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Sector 67, SAS Nagar Mohali 160062, Punjab, India.
authors: Pavan
authors: P
authors: Kare
authors: Jyotsna
authors: J
authors: Bhat
authors: M Elizabeth
authors: ME
authors: Sobhia
mesh_terms: D001921:Brain / Q000201:enzymology / Q000378:metabolism; D015195:Drug Design; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D008995:Monoamine Oxidase / Q000737:chemistry / Q000378:metabolism / Q000648:ultrastructure; D008996:Monoamine Oxidase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D018696:Neuroprotective Agents / Q000494:pharmacology; D010300:Parkinson Disease / Q000188:drug therapy*
chemical_list: D008996:Monoamine Oxidase Inhibitors; D018696:Neuroprotective Agents; D008995:Monoamine Oxidase