Modeling Anti-Allergic Natural Compounds by Molecular Topology

Title:Modeling Anti-Allergic Natural Compounds by Molecular Topology

Volume: 16 Issue: 8

Author(s): Ramon Garcia-Domenech, Riccardo Zanni, Maria Galvez-Llompart and J. Vicente de Julian-Ortiz

Affiliation:

Keywords: Anti-allergic drugs, artificial neural networks, linear discriminant analysis, molecular topology, natural products, pattern recognition, QSAR.

Abstract: Molecular topology has been applied to the search of QSAR models able to identify the anti-allergic activity of a wide group of heterogeneous compounds. Through the linear discriminant analysis and artificial neural networks, correct classification percentages above 85% for both the training set and the test set have been obtained. After carrying out a virtual screening with a natural product library, about thirty compounds with theoretical anti-allergic activity have been selected. Among them, hesperidin, naringin, salinomycin, sorbitol, curcumol, myricitrin, diosmin and kinetin stand out. Some of these compounds have already been referenced as having anti-allergic activity.

Cite this article as:

Garcia-Domenech Ramon, Zanni Riccardo, Galvez-Llompart Maria and Julian-Ortiz Vicente de J., Modeling Anti-Allergic Natural Compounds by Molecular Topology, Combinatorial Chemistry & High Throughput Screening 2013; 16 (8) . https://dx.doi.org/10.2174/1386207311316080005