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Neural Networks as Valuable Tools To Differentiate between Sesquiterpene Lactones’ Inhibitory Activity on Serotonin Release and on NF-κB

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Steffen Wagner^†, Raul Arce^‡, Renato Murillo^‡, Lothar Terfloth^§, Johann Gasteiger^§ and Irmgard Merfort*^†

Institut für Pharmazeutische Wissenschaften, Lehrstuhl für Pharmazeutische Biologie and Biotechnologie, Universität Freiburg, 79104 Freiburg, Germany, Escuela de Quimica y Centro de Investigación en Productos Naturales (CIPRONA), Universidad de Costa Rica, San José, Costa Rica, and Molecular Networks GmbH−Computerchemie, 91052 Erlangen, Germany

J. Med. Chem., 2008, 51 (5), pp 1324–1332

DOI: 10.1021/jm701318x

Publication Date (Web): February 14, 2008

* To whom correspondence should be addressed. Phone: +49-761-2038373 . Fax: +49-761-2038383. E-mail: irmgard.merfort@pharmazie.uni-freiburg.de., †

Universität Freiburg.

, ‡

Universidad de Costa Rica.

, §

Molecular Networks GmbH−Computerchemie.

Abstract

Sesquiterpene lactones are the active components of a variety of medicinal plants from the Asteraceae familiy. They possess biological activities such as the inhibition of NF-κB and the release inhibition of the vasoactive serotonin. On the basis of a data set of 54 SLs, we report the development of a quantitative model for the prediction of serotonin release inhibition. Comparing this model with a previous investigation of the target NF-κB, structural features necessary for specific compounds could be acquired. Atomic properties encoded by radial distribution function and molecular surface potentials encoded by autocorrelation were used as descriptors. Whereas some descriptors describe the structural requirements for both activities, other descriptors can be used to decide whether an SL is more active to NF-κB or to serotonin release. Again, counter propagation neural networks proved to be a valuable tool to establish structure–activity relationships that are necessary for the search for and optimization of lead structures.

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

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