Modeling Natural Anti-Inflammatory Compounds by Molecular Topology
AbstractOne 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
- Supplementary File 1:
PDF-Document (PDF, 144 KB)
Share & Cite This Article
Galvez-Llompart, M.; Zanni, R.; García-Domenech, R. Modeling Natural Anti-Inflammatory Compounds by Molecular Topology. Int. J. Mol. Sci. 2011, 12, 9481-9503.
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.