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Int. J. Mol. Sci. 2011, 12(12), 9481-9503; doi:10.3390/ijms12129481
Article

Modeling Natural Anti-Inflammatory Compounds by Molecular Topology

1
, 1,2
 and 1,*
Received: 8 November 2011; in revised form: 8 December 2011 / Accepted: 9 December 2011 / Published: 20 December 2011
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Abstract: 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.
Keywords: Molecular Topology; virtual screening; natural; anti-inflammatory; linear discriminant analysis Molecular Topology; virtual screening; natural; anti-inflammatory; linear discriminant analysis
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Galvez-Llompart, M.; Zanni, R.; García-Domenech, R. Modeling Natural Anti-Inflammatory Compounds by Molecular Topology. Int. J. Mol. Sci. 2011, 12, 9481-9503.

AMA Style

Galvez-Llompart M, Zanni R, García-Domenech R. Modeling Natural Anti-Inflammatory Compounds by Molecular Topology. International Journal of Molecular Sciences. 2011; 12(12):9481-9503.

Chicago/Turabian Style

Galvez-Llompart, María; Zanni, Riccardo; García-Domenech, Ramón. 2011. "Modeling Natural Anti-Inflammatory Compounds by Molecular Topology." Int. J. Mol. Sci. 12, no. 12: 9481-9503.


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