Gabano, E. (Elisabetta)

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20112

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    Studies on log Po/w of quinoxaline di-N-oxides: a comparison of RP-HPLC experimental and predictive approaches.
    (MDPI, 2011) Aldana, I. (Ignacio); Torres, E. (Enrique); Gabano, E. (Elisabetta); Pérez-Silanes, S. (Silvia); Monge, A. (Antonio); Moreno-de-Viguri, E. (Elsa); Ravera, M. (Mauro); Platts, J.A. (James A.)
    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.
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    Studies on LogP o/w of Quinoxaline di-N-osides: a comparison of RP-HPLC experimental and predictive approaches
    (MDPI, 2011-09-13) Aldana, I. (Ignacio); Gabano, E. (Elisabetta); Pérez-Silanes, S. (Silvia); Monge, A. (Antonio); Moreno-de-Viguri, E. (Elsa); Ravera, M. (Mauro); Platts, J.A. (James A.)
    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.