QSAR for Antimycobacterial Activity of β-Thia Adduct of Chalcone and Diazachalcone Derivatives
International Journal of Computational and Theoretical Chemistry
Volume 2, Issue 3, May 2014, Pages: 20-25
Received: Jul. 8, 2014; Accepted: Jul. 23, 2014; Published: Jul. 30, 2014
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Authors
Younes Abrouki, Department of Research, Faculty of Science and Technology, University Hassan II, Mohammedia, Morocco
Abdelkader Anouzla, Department of Research, Faculty of Science and Technology, University Hassan II, Mohammedia, Morocco
Hayat Loukili, Department of Research, Faculty of Science and Technology, University Hassan II, Mohammedia, Morocco
Ahmed Rayadh, Department of Research, Faculty of Science and Technology, University Hassan II, Mohammedia, Morocco
Driss Zakarya, Department of Research, Faculty of Science and Technology, University Hassan II, Mohammedia, Morocco
Mohamed Zahouily, Department of Research, Faculty of Science and Technology, University Hassan II, Mohammedia, Morocco
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Abstract
Quantitative structure-activity antimycobacterial relationships have been studied for a series of β-thia adduct of chalcone and diazachalcone derivatives by means of multiple linear regression (MLR) and artificial neural networks (ANN). The antimycobacterial activity against M. tuberculosis H37Rv of the compounds studied was well correlated with descriptors encoding the chemical structure. Using the pertinent descriptors revealed by a stepwise procedure in the multiple linear regression technique, a correlation coefficient of 0.9798 (s=0.0869) for the training set was obtained for the ANN model in a [3-3-1] configuration. The results show that the antimycobacterial activity of these compounds is strongly dependent on hydrogen-bonding donors, molecular refraction and also molecular connectivity indices for 2nd order.
Keywords
QSAR, MLR, ANN, Antimycobacterial, β-Thia Adduct of Chalcone, Diazachalcones
To cite this article
Younes Abrouki, Abdelkader Anouzla, Hayat Loukili, Ahmed Rayadh, Driss Zakarya, Mohamed Zahouily, QSAR for Antimycobacterial Activity of β-Thia Adduct of Chalcone and Diazachalcone Derivatives, International Journal of Computational and Theoretical Chemistry. Vol. 2, No. 3, 2014, pp. 20-25. doi: 10.11648/j.ijctc.20140203.11
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