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Int. J. Mol. Sci. 2011, 12(2), 1281-1292; doi:10.3390/ijms12021281

Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives

Molecular Connectivity and Drug Design Research Unit, Faculty of Pharmacy, Department of Physical Chemistry, University of Valencia Avd, V.A. Estellés, s/n 46100-Burjassot, Valencia, Spain
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Received: 12 January 2011 / Accepted: 12 February 2011 / Published: 22 February 2011
(This article belongs to the Special Issue A Systematic Development Method for Rational Drug Design)

Abstract

Topological-mathematical models based on multiple linear regression analyses have been built to predict the reaction yields and the anti-inflammatory activity of a set of heterocylic amidine derivatives, synthesized under environmental friendly conditions, using microwave irradiation. Two models with three variables each were selected. The models were validated by cross-validation and randomization tests. The final outcome demonstrates a good agreement between the predicted and experimental results, confirming the robustness of the method. These models also enabled the screening of virtual libraries for new amidine derivatives predicted to show higher values of reaction yields and anti-inflammatory activity.
Keywords: QSAR analysis; molecular topology; multilineal regression analysis; amidine derivatives; yield reaction; anti-inflammatory activity QSAR analysis; molecular topology; multilineal regression analysis; amidine derivatives; yield reaction; anti-inflammatory activity
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Pla-Franco, J.; Gálvez-Llompart, M.; Gálvez, J.; García-Domenech, R. Application of Molecular Topology for the Prediction of Reaction Yields and Anti-Inflammatory Activity of Heterocyclic Amidine Derivatives. Int. J. Mol. Sci. 2011, 12, 1281-1292.

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