Computational prediction of retention times of veterinary antibiotics obtained by liquid chromatography-mass spectrometry.

BACKGROUND: Veterinary antibiotics are chemical compounds used to kill or inhibit the growth of pathogenic bacteria associated with animal diseases. These molecules can be defined by their retention times (tR) in liquid chromatography-mass spectrometry (LC-MS). One strategy to predict the tR of new veterinary antibiotics is the development of predictive quantitative structure-property relationships (QSPRs), which were used in this study. RESULTS: A database of 122 antibiotics was selected in which the tR was measured using a Hypersil GOLD column. An optimal three-feature model was developed by integrating the unsupervised variable reduction, replacement method variable subset selection, and multiple linear regression. The negligible differences among the coefficient of determination and the root-mean-square error for the training set (R2 = 0.902 and RMSEC = 0.871) and test set (Q2 = 0.854 and RMSEP = 1.064) indicate a stable and predictive model. In a further step, a more in-depth explanation of the mechanism of action of each descriptor in predicting the tR is provided, with the construction of the theoretical chemical space for accurate predictions of new antibiotics. CONCLUSION: The in silico model developed in this work identified three molecular descriptors associated with aqueous solubility, octanol-water partition coefficient, and the presence of negative and lipophilic atom pairs. The QSPR developed here could be implemented by agricultural and food chemists to identify and monitor existing and new antibiotics within the framework of LC-MS. The computational model was developed in accordance with five principles outlined by the Organization for Economic Co-operation and Development. © 2024 Society of Chemical Industry.

Efecto sedativo de Dexmedetomidina intranasal versus sublingual más Remifentanil-Propofol mediante bombas de infusión

Objetivos: evaluar el efecto de dexmedetomidina sublingual frente a dexmedetomidina vía nasal más remifentanilo -propofol con bomba de infusión en procedimientos ginecológicos. Métodos: ensayo clínico no controlado, doble ciego, prospectivo. 68 pacientes con criterios de inclusión dividas en 3 grupos, grupo A [dexmedetomidina sublingual a 0.75 ug/kg], grupo B [dexmedetomidina vía nasal a 0,9 gg/kg] y grupo C [control] más adición de remifentanil y propofol por bombas de infusión. Análisis estadístico de variables cualitativas con chi cuadrado, variables cuantitativas de distribución libre se usó Kruskal-Wallis y distribución normal Anova. Nivel de confianza del 95 % y margen de error del 9 %. Resultados: edad con un rango de 30 a 32 años, la dosis de inicio y sostén tanto del remifentanilo y propofol se disminuyó hasta la mitad comparada con el grupo control, a predominio en el grupo A. Con poca variabilidad en los parámetros hemodinámicos sin repercusión clínica. Efectos adversos más frecuentes como depresión respiratoria en el grupo control, no se observó analgesia con el uso de dexmedetomidina. Y con menor tiempo de estancia en salas de recuperación en pacientes que se administró dexmedetomidina vía nasal. Conclusiones: la administración sublingual es superior con la nasal debido al menor requerimiento de propofol, menos cambios en la presión sanguínea media, sin efectos adversos que se puedan manejar, con mayor facilidad en su administración. Aunque la administración nasal produce un despertar más rápido y mejor control de la frecuencia cardiaca.

Objectives: to evaluate the effect of sublingual dexmedetomidine versus nasal dexmedetomidine plus remifentanil-propofol infusion pump in gynecological procedures. Methods: Uncontrolled, double-blind, prospective clinical trial. 68 patients with inclusion criteria were divided into 3 groups, group A [sublingual dexmedetomidine at 0.75 ug/kg], group B [nasal dexmedetomidine at 0.9 ug/kg] and group C [control] plus the addition of remifentanil and propofol by infusion pumps. Statistical analysis of qualitative variables with chi- square, quantitative variables with free distribution used Kruskal-Wallis and normal distribution Anova. Confidence level of 95% and margin of error of 9%. Results: age with a range of 30 to 32 years, the starting and maintenance dose of both remifentanil and propofol was halved compared to the control group, mainly in group A. With little variability in hemodynamic parameters without clinical repercussion. The most frequent adverse effects were respiratory depression in the control group, no analgesia was observed with the use of dexmedetomidine. And with a shorter stay in recovery rooms in patients who received nasal dexmedetomidine. Conclusions: sublingual administration is superior to nasal due to the lower requirement of propofol, less changes in mean blood pressure, with no adverse effects that can be managed, and with greater ease of administration. Although nasal administration produces a faster awakening and better control of heart rate.