Generation and Analysis of Interaction Energy Maps of p-Substituted Benzoic Acid N'-(5-Nitrothiophen-2-yl)Methylenehydrazides Active Against Multidrug-Resistant Staphylococcus aureus

ISSN: 2211-3533 (Online)
ISSN: 2211-3525 (Print)


Volume 14, 2 Issues, 2016


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Anti-Infective Agents

Formerly: Anti-Infective Agents in Medicinal Chemistry

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Generation and Analysis of Interaction Energy Maps of p-Substituted Benzoic Acid N'-(5-Nitrothiophen-2-yl)Methylenehydrazides Active Against Multidrug-Resistant Staphylococcus aureus



Anti-Infective Agents, 9(1): 1-8.

Author(s): Andrea Masunari, Ieda Yuriko Sonehara and Leoberto Costa Tavares.

Affiliation: Laboratorio de Planejamento e Desenvolvimento de Farmacos, Faculdade de Ciencias Farmaceuticas,Universidade de Sao Paulo, Av. Prof. Lineu Prestes, 580, Sao Paulo, SP 05508-900, Brazil.

Abstract

Studies in 3D molecular fields generally contain a large amount of data, some of which are redundant or not relevant. The program Volsurf, a quite fast method, is able to compress the relevant information present in 3D molecular structures into a few descriptors that represent the physicochemical properties. In this study eighteen p-substituted benzoic acid N-(5-nitrothiophen-2-yl)methylenehydrazides with antimicrobial activity were evaluated against multidrug-resistant Staphylococcus aureus, correlating the three-dimensional characteristics of the ligands with their respective bioactivities. Structures were obtained by CORINA program, and using a GRID force field, the following probes have been used to generate their corresponding 3D interaction energies (MIFs): water, DRY, carbonyl oxygen atom and amide NH group. 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. Results have shown the potential of studied compounds as alternatives to the treatment of infections caused by multidrug-resistant Staphylococcus aureus.

Keywords:

3D QSAR, volsurf, nifuroxazide, MRSA, antimicrobials.



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Article Details

Volume: 9
Issue Number: 1
First Page: 1
Last Page: 8
Page Count: 8
DOI: 10.2174/187152110790886754
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