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2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives

2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives

Anacleto S. de Souza, Leonardo G. Ferreira, Adriano D. Andricopulo
Copyright: © 2017 |Volume: 2 |Issue: 1 |Pages: 20
ISSN: 2379-7487|EISSN: 2379-7479|EISBN13: 9781522515951|DOI: 10.4018/IJQSPR.2017010104
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MLA

de Souza, Anacleto S., et al. "2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives." IJQSPR vol.2, no.1 2017: pp.44-63. http://doi.org/10.4018/IJQSPR.2017010104

APA

de Souza, A. S., Ferreira, L. G., & Andricopulo, A. D. (2017). 2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives. International Journal of Quantitative Structure-Property Relationships (IJQSPR), 2(1), 44-63. http://doi.org/10.4018/IJQSPR.2017010104

Chicago

de Souza, Anacleto S., Leonardo G. Ferreira, and Adriano D. Andricopulo. "2D and 3D QSAR Studies on a Series of Antichagasic Fenarimol Derivatives," International Journal of Quantitative Structure-Property Relationships (IJQSPR) 2, no.1: 44-63. http://doi.org/10.4018/IJQSPR.2017010104

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Abstract

Chagas disease is one of the most important neglected tropical diseases. Endemic in Latin America, the disease is a global public health problem, affecting several countries in North America, Europe, Asia and Oceania. The disease affects around 8-10 million people worldwide and the limited treatments available present low efficacy and severe side effects, highlighting the urgent need for new therapeutic options. In this work, the authors developed QSAR models for a series of fenarimol derivatives exhibiting anti-T. cruzi activity. The models were constructed using the Hologram QSAR (HQSAR), Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) methods. The QSAR models presented substantial predictive ability for a series of test set compounds (HQSAR, r2pred = 0.66; CoMFA, r2pred = 0.82; and CoMSIA, r2pred = 0.76), and were valuable to identify key structural features related to the observed trypanocidal activity. The results reported herein are useful for the design of novel derivatives having improved antichagasic properties.

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