In silico design of quinolones with TiO2 nano-carrier
Abstract
In this work, the in silico design of 17 molecules based on the structure of a quinolone was carried out, in which the effect of triazoles, tetrazoles and isatins as functional groups was evaluated through the increase of the minimum inhibitory concentration (MIC) calculated through a quantitative structure-activity relationship (QSAR) study comparing with the experimental MIC of commercial quinolones. In addition, molecular couplings were performed with S. aureus DNA topoisomerase IV (biological target) to determine the site and energy of coupling to the biological target of quinolones. From these results, complexes were made between the best commercial quinolones and designed structures attached to a TiO2 unit cell, acting as a nanocarrier for the release of the drug.
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References
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