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

International Journal of Molecular Sciences

Jordi Pla-Franco¹  Mar໚ Gálvez-Llompart¹  Jorge Gálvez¹ 

[1] 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;

关键词: QSAR analysis;    molecular topology;    multilineal regression analysis;    amidine derivatives;    yield reaction;    anti-inflammatory activity;   

DOI  :  10.3390/ijms12021281

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2011 by the authors; licensee MDPI, Basel, Switzerland.