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Studies on log pow of quinoxaline di-N-Oxides: a comparison of RP-HPLC experimental and predictive approaches

Moreno, Elsa, Gabano, Elisabetta, Torres, Enrique, Platts, James Alexis, Ravera, Mauro, Aldana, Ignacio, Monge, Antonio and Perez-Silanes, Silvia 2011. Studies on log pow of quinoxaline di-N-Oxides: a comparison of RP-HPLC experimental and predictive approaches. Molecules 16 (9) , pp. 7893-7908. 10.3390/molecules16097893

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As reported in our previous papers, a series of quinoxaline-2-carboxamide 1,4-di-N-oxide derivatives were synthesized and studied as anti-tuberculosis agents. Here, the capability of the shake-flask method was studied and the retention time (expressed as log K) of 20 compounds were determined by RP-HPLC analysis. We found that the prediction of log P by the RP-HPLC analysis can result in a high accuracy and can replace the shake-flask method avoiding the experimental problems presented by quinoxaline di-N-oxides. The studied compounds were subjected to the ALOGPS module with the aim of comparing experimental log Po/w values and predicted data. Moreover, a preliminary in silico screening of the QSAR relationship was made confirming the influence of reduction peak potential, lipophilicity, H-bond donor capacity and molecular dimension descriptors on anti-tuberculosis activity.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: HPLC; lipophilicity; log P; quinoxalines
Additional Information: Pdf uploaded in accordance with publisher's policy at (accessed 20/02/2014).
Publisher: MDPI AG
ISSN: 1420-3049
Date of First Compliant Deposit: 30 March 2016
Last Modified: 04 Jun 2017 02:50

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