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1.
J Mol Graph Model ; 126: 108625, 2024 01.
Article in English | MEDLINE | ID: mdl-37722352

ABSTRACT

Tacrolimus (TAC) is a drug from natural origin that can be used for topical application to control autoimmune skin diseases such as atopic dermatitis, psoriasis, and vitiligo. Computational simulation based on quantum mechanics theory by solving Schrödinger Equation for n-body problem may allow the theoretical calculation of drug geometry, charge distribution and dipole moment, electronic levels and molecular orbitals, electronic transitions, and vibrational transitions. Additionally, the development of novel nanotechnology-based delivery systems containing TAC can be an approach for reducing the dose applied topically, increasing dermal retention, and reducing the reported side effects due to the controlled release pattern. Firstly, this paper was devoted to obtaining the molecular, electronic, and vibrational data for TAC by using five semi-empirical (SE) methods and one Density Functional Theory (DFT) method in order to expand the knowledge about the drug properties by computational simulation. Then, this study was carried out to prepare TAC-loaded poly(ԑ-caprolactone) nanocapsules by interfacial polymer deposition following solvent displacement and investigate the in vitro drug permeation using the Franz diffusion cell and the photoacoustic spectroscopy. Computational simulations were compared in the three schemes SE/SE, SE/DFT, and DFT/DFT, where the first method represented the procedure used for geometry optimization and the second one was performed to extract electronic and vibrational properties. Computational data showed correspondence with TAC geometry description and electronic properties, with few differences in HOMO - LUMO gap (Δ) and dipole values. The SE/DFT and DFT/DFT methods presented a better drug description for the UV-Vis, Infrared, and Raman spectra with low deviation from experimental values. Franz cell model demonstrated that TAC was more delivered across the Strat-M® membrane from the solution than the drug-loaded poly(ԑ-caprolactone) nanocapsules. Photoacoustic spectroscopy assay revealed that these nanocapsules remained more retained into the Strat-M® membranes, which is desirable for the topical application.


Subject(s)
Nanocapsules , Tacrolimus , Models, Molecular , Molecular Conformation , Magnetic Resonance Spectroscopy , Spectrum Analysis, Raman , Spectroscopy, Fourier Transform Infrared , Spectrophotometry, Ultraviolet , Quantum Theory , Thermodynamics , Vibration
2.
J Infect Dev Ctries ; 17(2): 194-201, 2023 02 28.
Article in English | MEDLINE | ID: mdl-36897895

ABSTRACT

INTRODUCTION: This review aimed at investigating the impact of bundle components on the prevention of ventilator-associated pneumonia (VAP) in adults and the elderly. METHODOLOGY: The databases consulted were PubMed, EBSCO, and Scielo. The terms Bundle and Pneumonia were searched in combination. The original articles were selected in Spanish and English; published between January 2008 and December 2017. After eliminating the duplicate papers, an analysis of the titles and the abstracts was performed in order to select the assessed articles. A total of 18 articles were included in this review that were evaluated according to the following criteria: research reference, country of data collection, type of study, characteristics of the studied patients, analysis and intervention performed, bundle items investigated and their results, and research outcome. RESULTS: Four bundle items were presented in all the investigated papers. 61% of those works were considered from seven to eight bundle items. Daily evaluation of sedation interruption and daily assessment for verifying extubation condition, head-of-bed elevation at 30 degrees, cuff pressure monitoring, coagulation prophylaxis, and oral hygiene were the most reported bundle items. One study described the increased mortality of patients under mechanical ventilation when omitted the bundle items of oral hygiene and stress ulcer prophylaxis. Head-of-bed elevation at 30 degrees was the item reported in 100% of the studied papers. CONCLUSIONS: Existing research demonstrated that VAP reduction occurred when bundle items were performed for adults and the elderly. Four works showed the relevance of team education as a central approach to the event reduction related to the ventilator.


Subject(s)
Peptic Ulcer , Pneumonia, Ventilator-Associated , Adult , Humans , Aged , Pneumonia, Ventilator-Associated/prevention & control , Intensive Care Units , Respiration, Artificial , Ventilators, Mechanical
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