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Docking studies on monoamine oxidase-B inhibitors: Estimation of inhibition constants (K-i) of a series of experimentally tested compounds

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Date
2005
Author
Toprakçı, Mustafa
Yelekçi, Kemal
Abstract
Monoamine oxidase (EC1.4.3.4
 
MAO) is a mitochondrial outer membrane flavoenzyme that catalyzes the oxidation of biogenic amines. It has two distinct isozymic forms designated MAO-A and MAO-B each displaying different substrate and inhibitor specificities. They are the well-known targets for antidepressant and neuroprotective drugs. Elucidation of the X-ray crystallographic structure of MAO-B has opened the way for molecular modeling studies. A series of experimentally tested (1-10) model compounds has been docked computationally to the active site of the MAO-B enzyme. The AutoDock 3.0.5 program was employed to perform automated molecular docking. The free energies of binding (Delta G) and inhibition constants (K-i) of the docked compounds were calculated by the Lamarckian Genetic Algorithm (LGA) of AutoDock 3.0.5. Excellent to good correlations between the calculated and experimental K-i values were obtained. (c) 2005 Elsevier Ltd. All rights reserved.
 

Source

Bioorganic & Medicinal Chemistry Letters

Issue

20

Volume

15

Pages

4438-4446

URI

https://hdl.handle.net/20.500.12469/117
https://dx.doi.org/10.1016/j.bmcl.2005.07.043

Collections

  • Araştırma Çıktıları / PubMed [194]
  • Araştırma Çıktıları / Scopus [1565]
  • Araştırma Çıktıları / WOS [1518]
  • Biyoinformatik ve Genetik / Bioinformatics and Genetics [220]

Keywords

Docking
MAO-B inhibitors

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