RT Journal Article
T1 Comparative Binding Energy (COMBINE) Analysis for Understanding the Binding Determinants of Type II Dehydroquinase Inhibitors
A1 Peón López, Antonio
A1 Coderch, Claire
A1 Gago, Federico
A1 González Bello, Concepción
K1 Antibiotics
K1 Binding interactions
K1 Competitive inhibitors
K1 Dehydroquinases
K1 Structure–activity relationships
AB Herein we report comparative binding energy (COMBINE) analyses to derive quantitative structure–activity relationship (QSAR) models that help rationalize the determinants of binding affinity for inhibitors of type II dehydroquinase (DHQ2), the third enzyme of the shikimic acid pathway. Independent COMBINE models were derived for Helicobacter pylori and Mycobacterium tuberculosis DHQ2, which is an essential enzyme in both these pathogenic bacteria that has no counterpart in human cells. These studies quantify the importance of the hydrogen bonding interactions between the ligands and the water molecule involved in the DHQ2 reaction mechanism. They also highlight important differences in the ligand interactions with the interface pocket close to the active site that could provide guides for future inhibitor design
PB Wiley
SN 1860-7179
YR 2013
FD 2013-04-26
LK http://hdl.handle.net/10347/16925
UL http://hdl.handle.net/10347/16925
LA eng
NO Peón, A., Coderch, C., Gago, F., & González-Bello, C. (2013). Comparative Binding Energy (COMBINE) Analysis for Understanding the Binding Determinants of Type II Dehydroquinase Inhibitors. Chemmedchem, 8(5), 740-747. doi: 10.1002/cmdc.201300013
NO This is the peer-reviewed version of the following article: Peón, A., Coderch, C., Gago, F., & González-Bello, C. (2013). Comparative Binding Energy (COMBINE) Analysis for Understanding the Binding Determinants of Type II Dehydroquinase Inhibitors. Chemmedchem, 8(5), 740-747, which has been published in final form at https://doi.org/10.1002/cmdc.201300013. This article may be used for non-commercial purposes in accordance with Wiley-VCH Terms and Conditions for Self-Archiving
NO Xunta de Galicia. Grant Numbers: 10PXIB2200122PR, GRC2010/12Comunidad de Madrid. Grant Number: S2010‐BMD‐2457Spanish Ministry of Science and Innovation. Grant Numbers: SAF2010‐15076, SAF2009‐13914‐C02‐02
DS Minerva
RD 27 abr 2026