Computational Chemistry and Molecular Modeling of Reversible MAO Inhibitors
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Date
2023
Authors
Erdem, S.S.
Journal Title
Journal ISSN
Volume Title
Publisher
Humana Press Inc.
Abstract
Proper elucidation of drug-target interaction is one of the most significant steps at the early stages of the drug development research. Computer-aided drug design tools have substantial contribution to this stage. In this chapter, we specifically concentrate on the computational methods widely used to develop reversible inhibitors for monoamine oxidase (MAO) isozymes. In this context, current computational techniques in identifying the best drug candidates showing high potency are discussed. The protocols of structure-based drug design methodologies, namely, molecular docking, in silico screening, and molecular dynamics simulations, are presented. Employing case studies of safinamide binding to MAO B, we demonstrate how to use AutoDock 4.2.6 and NAMD software packages. © 2023, The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature.
Description
Keywords
Docking, Molecular dynamics, Monoamine oxidase, Virtual screening, monoamine oxidase inhibitor, safinamide, selegiline, amine oxidase (flavin containing), isoenzyme, monoamine oxidase inhibitor, cheminformatics, controlled study, drug protein binding, drug screening, molecular docking, molecular model, chemistry, metabolism, structure activity relation, Computational Chemistry, Isoenzymes, Molecular Docking Simulation, Monoamine Oxidase, Monoamine Oxidase Inhibitors, Structure-Activity Relationship
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Citation
4
WoS Q
N/A
Scopus Q
N/A
Source
Methods in Molecular Biology
Volume
2558
Issue
Start Page
221
End Page
252