Computational Chemistry and Molecular Modeling of Reversible MAO Inhibitors
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.
Volume
2558Collections
Related items
Showing items related by title, author, creator and subject.
-
Designing inhibitors via molecular modelling methods for monoamine oxidase isozymes a and b
Varnalı, Filiz (Kadir Has Üniversitesi, 2012)in drug development studies a large number of new drug candidates (leads)have to be synthesized and optimized by changing several moieties of the leads in order to increase efficacies and decrease toxicities. Each synthesis ... -
Flavonoids from Sideritis Species: Human Monoamine Oxidase (hMAO) Inhibitory Activities Molecular Docking Studies and Crystal Structure of Xanthomicrol
Türkmenoğlu, Fatma Pınar; Baysal, Ipek; Çiftçi-Yabanoğlu, Samiye; Yelekçi, Kemal; Temel, Hamdi; Paşa, Salih; Ezer, Nurten; Çalış, Ihsan; Uçar, Gülberk (MDPI, 2015)The inhibitory effects of flavonoids on monoamine oxidases (MAOs) have attracted great interest since alterations in monoaminergic transmission are reported to be related to neurodegenerative diseases such as Parkinson's ... -
Synthesis molecular modeling and in vitro screening of monoamine oxidase inhibitory activities of some novel hydrazone derivatives
Salgin-Goksen, Umut; Gokhan-Kelekçi, Nesrin; Yabanoglu-Ciftci, Samiye; Yelekçi, Kemal; Ucar, Gulberk (SPRINGER WIEN, 2013)Thirteen 2-[2-(5-methyl-2-benzoxazolinone-3-yl)acetyl]-3/4/5-substituted benzylidenehydrazine derivatives were synthesized by reacting 2-(5-methyl-2-benzoxazolinone-3-yl)acetylhydrazine and substituted benzaldehydes in ...