Modeling Natural Anti-Inflammatory Compounds by Molecular Topology

International Journal of Molecular Sciences

Mar໚ Galvez-Llompart¹  Riccardo Zanni¹ 

[1] Molecular Connectivity & Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avenida V.A. Estelles s/n, Burjasot, Valencia 46100, Spain; E-Mails:

关键词: Molecular Topology;    virtual screening;    natural;    anti-inflammatory;    linear discriminant analysis;   

DOI  :  10.3390/ijms12129481

来源: mdpi

【 摘 要 】

One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided drug design has proved to be a very useful tool for discovering new drugs and, specifically, Molecular Topology has become a good technique for such a goal. A topological-mathematical model, obtained by linear discriminant analysis, has been developed for the search of new anti-inflammatory natural compounds. An external validation obtained with the remaining compounds (those not used in building up the model), has been carried out. Finally, a virtual screening on natural products was performed and 74 compounds showed actual anti-inflammatory activity. From them, 54 had been previously described as anti-inflammatory in the literature. This can be seen as a plus in the model validation and as a reinforcement of the role of Molecular Topology as an efficient tool for the discovery of new anti-inflammatory natural compounds.

【 授权许可】

CC BY   
© 2011 by the authors; licensee MDPI, Basel, Switzerland.