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

Modeling Natural Anti-Inflammatory Compounds by Molecular Topology

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
2
Department of Pharmacology, Faculty of Pharmacy, University of Bologna, Via Irnerio, Bologna 48-40126, Italy
*
Author to whom correspondence should be addressed.
Received: 8 November 2011 / Revised: 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. View Full-Text
Keywords: Molecular Topology; virtual screening; natural; anti-inflammatory; linear discriminant analysis Molecular Topology; virtual screening; natural; anti-inflammatory; linear discriminant analysis
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Galvez-Llompart, M.; Zanni, R.; García-Domenech, R. Modeling Natural Anti-Inflammatory Compounds by Molecular Topology. Int. J. Mol. Sci. 2011, 12, 9481-9503.

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