Subscribe Now Subscribe Today
Science Alert
 
Blue
   
Curve Top
Journal of Pharmacology and Toxicology
  Year: 2008 | Volume: 3 | Issue: 2 | Page No.: 168-172
DOI: 10.3923/jpt.2008.168.172
 
Facebook Twitter Digg Reddit Linkedin StumbleUpon E-mail

Molecular Modelling Analysis of the Metabolism of Rasagiline

Fazlul Huq

Abstract:
Rasagiline (RSG) is a second-generation, selective and irreversible inhibitor of monoamine oxidase type B (MAO-B) developed for the treatment of Parkinson’s diseases. Molecular modelling analyses based on molecular mechanics, semi-empirical (PM3) and DFT (at B3LYP/6-31G* level) calculations show that both RSG and its metabolite ADN have large LUMO-HOMO energy differences so that they would be kinetically inert. The molecular surfaces RSG and ADN are found to possess neutral, electron-deficient and negatively charged regions so that they may be subject to lyophilic, nucleophilic and electrophilic attacks. However, because of kinetic inertness of the molecules, the rates of the reactions including any adverse reactions with glutathione and nucleobases in DNA are expected to be low. This may explain why RSG and ADN have little side effects.
PDF Fulltext XML References Citation Report Citation
How to cite this article:

Fazlul Huq , 2008. Molecular Modelling Analysis of the Metabolism of Rasagiline. Journal of Pharmacology and Toxicology, 3: 168-172.

DOI: 10.3923/jpt.2008.168.172

URL: https://scialert.net/abstract/?doi=jpt.2008.168.172

COMMENT ON THIS PAPER
 
 
 

 

 
 
 
 
 
 
 
 
 

 
 
 
 
 
 
 

Curve Bottom