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Studies on log Po/w of quinoxaline di-N-oxides: a comparison of RP-HPLC experimental and predictive approaches.
Authors: Moreno-Viguri, E. (Elsa)
Gabano, E. (Elisabetta)
Torres, E. (Enrique)
Platts, J.A. (James A.)
Ravera, M. (Mauro)
Aldana, I. (Ignacio)
Monge, A. (Antonio)
Perez-Silanes, S. (Silvia)
Keywords: HPLC
Lipophilicity
Log P
Quinoxalines
Issue Date: 2011
Publisher: MDPI
Publisher version: http://www.mdpi.com/journal/molecules
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):7893-7908.
Abstract
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.
Permanent link: http://hdl.handle.net/10171/23602
Appears in Collections:DA - Farmacia - Orgánica - Artículos de revista
DA - CIFA - I+D de medicamentos - Artículos de revistas

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