Antibacterial evaluation of (E)-3,7-dimethylocta-2,6-dien-1-yl acetate against Klebsiella pneumoniae strains: an in silico and in vitro study
Abstract
Abstract Pressure ulcers (PUs) carry a high risk of infection by multidrug-resistant pathogens, including Klebsiella pneumoniae. This study evaluated the antibacterial activity of (E)-3,7-dimethylocta-2,6-dien-1-yl acetate (TSM-16), a synthetic derivative of geraniol, against various strains of K. pneumoniae. In silico analyses were performed using PASS online®, Molinspiration®, AutoDock, PyMol, and Discovery Studio, in addition to in vitro broth microdilution tests to determine the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC), and disk diffusion assays to evaluate the combination of TSM-16 with conventional antibacterials. The in silico results indicated that TSM-16 complies with Lipinski’s Rule and has good bioavailability. In in vitro tests, the compound exhibited moderate to strong antibacterial activity (MIC 500-1000 µg/mL), a bacteriostatic profile (MBC >1000 µg/mL), and a predominance of synergistic effects when combined with synthetic antibacterials. These findings suggest that TSM-16 has potential as a safe antibacterial agent, serving as a basis for the development of new drugs against multidrug-resistant strains of K. pneumoniae.
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