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Published on: October 11, 2013
In silico identification of novel and selective monoamine oxidase B inhibitors
Kemal Yelekçi1, Bora Büyüktürk, Nurdan Kayrak
1Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, 34083 Fatih, Istanbul, Turkey. kyelekci@gmail.com
Abstract:
Monoamine oxidases (MAO) A and B are flavin adenine dinucleotides containing enzymes bound to the mitochondrial outer membranes of the cells of the brain, liver, intestine, and placenta, as well as platelets. Recently, selective MAO-B inhibitors have received increasing attention due to their neuroprotective properties and the multiple roles they can play in the therapy of neurodegenerative disorders. This study was based on 10 scaffolds that were selected from more than a million lead compounds in the ZINCv12 lead library for their structural and physicochemical properties which inhibit MAO-B. Utilizing ZINC and Accelrys 3.1 fragment-based libraries, which contain about 400 thousand fragments, we generated 200 potential candidates. GOLD, LibDock, and AutoDock 4.02 were used to identify the inhibition constants and their position in the active sites of both MAO isozymes. The dispositions of the candidate molecules within the organism were checked with ADMET PSA 2D (polar surface area) against ADMET AlogP98 (the logarithm of the partition coefficient between n-octanol and water). The MAO-B inhibition activities of the candidates were compared with the properties of rasagiline which is known to be a selective inhibitor of MAO-B.
Insights
Researchers identified novel selective monoamine oxidase-B (MAO-B) inhibitors for neurodegenerative disorders. These compounds show potential for therapeutic applications by targeting MAO-B activity.
Area of Science:
- Biochemistry
- Pharmacology
- Neuroscience
Background:
- Monoamine oxidases (MAO) A and B are enzymes crucial in neurotransmitter metabolism.
- Selective MAO-B inhibitors are gaining interest for neuroprotection and treating neurodegenerative diseases.
Purpose of the Study:
- To identify and characterize novel selective MAO-B inhibitors.
- To evaluate potential therapeutic candidates for neurodegenerative disorders.
Main Methods:
- Utilized ZINCv12 and fragment-based libraries to generate potential MAO-B inhibitors.
- Employed molecular docking (GOLD, LibDock, AutoDock 4.02) to assess inhibition constants and binding sites.
- Analyzed ADMET properties (PSA, AlogP98) for candidate disposition and compared activity with rasagiline.
Main Results:
- Identified 10 scaffolds from over a million compounds with MAO-B inhibitory potential.
- Generated 200 candidate molecules through fragment-based library utilization.
- Assessed inhibition constants, active site positioning, and pharmacokinetic properties of candidates.
Conclusions:
- The study successfully identified and characterized potential selective MAO-B inhibitors.
- These candidates warrant further investigation for their therapeutic efficacy in neurodegenerative conditions.
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