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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. February 2002, Volume 1, Number 2, 70-79

Natural Compounds with Bronchodilator Activity Selected by Molecular Topology
Imaculada Rios-Santamarina, Ramon Garcia-Domenech, Julio Cortijo, Pedro Santamaria, Esteban J. Morcillo, and Jorge Galvez
Internet Electron. J. Mol. Des. 2002, 1, 70-79

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Abstract:
The main goal of the present work is selecting new bronchodilator lead compounds without an explicit knowledge of their mechanism of action. This is particularly interesting since asthma and other obstructive pulmonary diseases have become an increasingly concerning public health problem in many countries along the later years. The importance of the goal is reinforced by the fact that most of the drug design currently available methods need a previous knowledge about the mechanism of action involved. Molecular topology, a formalism based on describing the molecules as hydrogen-depleted graphs, as well as linear discriminant analysis, a statistical tool able to distinguish between two or more categories or objects, have been used to perform the task. The confirmation of the bronchodilator activity was performed by laboratory tests on Guinea pig trachea tissue. Several new bronchodilator-activity showing compounds have been selected, some of them significantly more potent than theophylline, the reference drug. Among the selected compounds, all of them derivatives of coumarine, flavonoids and antocianosides, stand out fisetin, an atoxic vegetal pigment which showed 88.9% relaxation on Guinea pig isolated trachea tissue at 0.1 mM with pD2 = 4.60, and hesperetine, (hesperidine's aglycone), which produced a 87.4% relaxation effect at 0.1 mM with pD2 = 5.20. As pattern drug it was used theophylline that relaxed up to 77% at 1 mM, having pD2 = 4.69. The results mentioned above confirms other previous results from our group, regarding the usefulness of molecular topology as a potent tool to discover new drugs, especially new leads, overcoming the need for a previous knowledge on the drugs mechanism of action.

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