Computational Chemistry and Molecular Modeling of Reversible MAO Inhibitors

Kemal Yelekçi; Safiye Sağ Erdem

doi:10.1007/978-1-0716-2643-6_17

Computational Chemistry and Molecular Modeling of Reversible MAO Inhibitors

Methods Mol Biol. 2023:2558:221-252. doi: 10.1007/978-1-0716-2643-6_17.

Authors

Kemal Yelekçi¹, Safiye Sağ Erdem²

Affiliations

¹ Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Istanbul, Turkey. yelekci@khas.edu.tr.
² Department of Chemistry, Faculty of Arts and Sciences, Marmara University, Istanbul, Turkey.

PMID: 36169867
DOI: 10.1007/978-1-0716-2643-6_17

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.

Keywords: Docking; Molecular dynamics; Monoamine oxidase; Virtual screening.

MeSH terms

Computational Chemistry*
Isoenzymes / metabolism
Molecular Docking Simulation
Monoamine Oxidase / metabolism
Monoamine Oxidase Inhibitors* / chemistry
Monoamine Oxidase Inhibitors* / metabolism
Monoamine Oxidase Inhibitors* / pharmacology
Structure-Activity Relationship

Substances

Isoenzymes
Monoamine Oxidase Inhibitors
Monoamine Oxidase