3D QSAR studies of 5-nitrothiophene derivatives with antimicrobial activity against multidrug-resistant Staphylococcus aureus
DOI:
https://doi.org/10.1590/S1516-93322007000200015Keywords:
3D QSAR, Volsurf Program, Staphylococcus aureus^i2^sresista, NifuroxazideAbstract
Studies in three-dimensional 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 easy bidimensional descriptors. This study correlates the antimicrobial activity of eighteen 5-nitro-2-thiophylidene derivatives against multidrug-resistant Staphylococcus aureus with three-dimensional molecular fields of these ligands. For molecular structures sketching and 3D conversion, Sybyl and CORINA programs were used, respectively. The GRID force field was applied to generate the 3D interaction energies. The Volsurf characterization results on significant statistic model with 48 descriptors (r² = 0,93, q²= 0,87), observing a significant influence of hydrophobic properties on antimicrobial activity performance.Downloads
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Published
2007-06-01
Issue
Section
Original Papers
How to Cite
3D QSAR studies of 5-nitrothiophene derivatives with antimicrobial activity against multidrug-resistant Staphylococcus aureus. (2007). Revista Brasileira De Ciências Farmacêuticas, 43(2), 281-294. https://doi.org/10.1590/S1516-93322007000200015