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Integrated Binary QSAR-Driven Virtual Screening and In Vitro Studies for Finding Novel hMAO-B-Selective Inhibitors
Yusuf Serhat Is1,2,3, Busecan Aksoydan1,4, Murat Senturk5
1Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734 Istanbul, Turkey.
Journal of Chemical Information and Modeling
|July 17, 2020
Summary
Researchers identified novel selective inhibitors for human monoamine oxidase-B (hMAO-B). These compounds show potential for treating neurodegenerative diseases like Parkinson's disease by inhibiting hMAO-B more effectively than selegiline.
Area of Science:
- Biochemistry
- Neuroscience
- Medicinal Chemistry
Background:
- Increased monoamine oxidase (MAO) activity is linked to neurotransmitter depletion and neurodegenerative diseases.
- MAO-B inhibition is crucial for treating Parkinson's disease (PD).
Purpose of the Study:
- To discover novel selective inhibitors of human MAO-B (hMAO-B).
Main Methods:
- Virtual screening of 256,750 compounds using high-throughput virtual screening (HTVS) and quantitative structure-activity relationship (QSAR) models.
- Enzyme selectivity assessment using induced-fit docking and molecular dynamics simulations.
- In vitro testing of identified hit compounds.
Main Results:
- Two novel hMAO-B selective inhibitors (Otava IDs: 7131545 and 7566820) were identified.
- Four selected ligands demonstrated nanomolar (nM) activity against hMAO-B.
- The identified ligands exhibited superior hMAO-B inhibition compared to the FDA-approved drug selegiline.
Conclusions:
- The study successfully identified potent and selective hMAO-B inhibitors.
- These compounds represent promising therapeutic candidates for Parkinson's disease and other related neurodegenerative disorders.
