Generation and Analysis of Interaction Energy Maps of p-Substituted Benzoic Acid [(5-Nitro-thiophen-2-yl)-methylene]-Hydrazides Active against MRSA
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
19/10/2012
19/10/2012
2009
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| Resumo |
In this preliminary study eighteen p-substituted benzoic acid [(5-nitro-thiophen-2-yl)-methylene]-hydrazides with antimicrobial activity were evaluated against multidrug-resistant Staphylococcus aureus, correlating the three-dimensional characteristics of the ligands with their respective bioactivities. The computer programs Sybyl and CORINA were used, respectively, for the design and three-dimensional conversion of the ligands. Molecular interaction fields were calculated using GRID program. Calculations using Volsurf resulted in a statistically consistent model with 48 structural descriptors showing that hydrophobicity is a fundamental property in the analyzed biological response. CAPES FAPESP CNPq |
| Identificador |
QSAR & COMBINATORIAL SCIENCE, v.28, n.11/Dez, p.1546-1550, 2009 1611-020X http://producao.usp.br/handle/BDPI/19856 10.1002/qsar.200860096 |
| Idioma(s) |
eng |
| Publicador |
WILEY-V C H VERLAG GMBH |
| Relação |
Qsar & Combinatorial Science |
| Direitos |
restrictedAccess Copyright WILEY-V C H VERLAG GMBH |
| Palavras-Chave | #Structure-activity relationships #Volsurf #Nifuroxazide #Antimicrobials #Medicinal chemistry #Drug design #FAVORABLE BINDING-SITES #5-NITRO-2-THIOPHYLIDENE DERIVATIVES #ANTIMICROBIAL ACTIVITY #STAPHYLOCOCCUS-AUREUS #Chemistry, Medicinal #Chemistry, Multidisciplinary #Computer Science, Interdisciplinary Applications #Pharmacology & Pharmacy |
| Tipo |
article original article publishedVersion |
