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Studies on LogP o/w of Quinoxaline di-N-osides: a comparison of RP-HPLC experimental and predictive approaches
Authors: Moreno-Viguri, E. (Elsa)
Gabano, E. (Elisabetta)
Platts, J.A. (James A.)
Ravera, M. (Mauro)
Aldana, I. (Ignacio)
Monge, A. (Antonio)
Perez-Silanes, S. (Silvia)
Keywords: Materias Investigacion::Ciencias de la Salud
Materias Investigacion::Química
Log P
Issue Date: 13-Sep-2011
Publisher: MDPI
Publisher version:
ISSN: 1420-3049
Citation: Moreno E, Gabano E, Torres E, Platts JA, Ravera M, Aldana I, et al. Studies on log Po/w of quinoxaline di-N-oxides: A comparison of RP-HPLC experimental and predictive approaches. Molecules. 2011 Sep 13;16(9):7893-908.
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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DA - CIFA - I+D de medicamentos - Artículos de revistas

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