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Designing peptide inhibitors of the p53-MDM2 interaction against cancer is of wide interest. Computational modeling and virtual screening are a well established step in the rational design of small molecules. But they face challenges for binding flexible peptide molecules that fold upon binding. We look at the ability of five different peptides, three of which are intrinsically disordered, to bind to MDM2 with a new Bayesian inference approach (MELD × MD). The method is able to capture the folding upon binding mechanism and differentiate binding preferences between the five peptides. Processing the ensembles with statistical mechanics tools depicts the most likely bound conformations and hints at differences in the binding mechanism. Finally, the study shows the importance of capturing two driving forces to binding in this system the ability of peptides to adopt bound conformations (ΔGconformation) and the interaction between interface residues (ΔGinteraction).Azole-resistant Aspergillus fumigatus is an emerging worldwide problem with increasing reports of therapy failure cases produced by resistant isolates. A case of azole-resistant A. fumigatus hospital colonization in a patient is reported here. Investigations of the hospital environment led to the recovery of A. fumigatus strains harboring the TR34/L98H and the G448S Cyp51A azole resistance mechanisms. Isolate genotyping showed that one strain from the environment was isogenic with the patient strains. These are the first environmental A. fumigatus azole resistant strains collected in a hospital in Spain; it supports the idea of the hospital environment as a source of dissemination and colonization/infection by azole resistant A. fumigatus in patients. Nevirapine supplier The isolation of an azole-resistant strain from an azole-naïve patient is an interesting finding, suggesting that an effective analysis of clinical and environmental sources must be done to detect azole resistance in A. fumigatus. The emergence and spread of these resistance mechanisms in A. fumigatus is of major concern because it confers high resistance to voriconazole and is associated with treatment failure in patients with invasive aspergillosis.Total knee arthroplasty (TKA) is a highly effective procedure for advanced osteoarthritis of the knee. Thirty-day hospital readmission is an adverse outcome related to complications, which can be mitigated by identifying associated risk factors. We aimed to identify patient-related characteristics associated with unplanned 30-day readmission following TKA, and to determine the effect size of the association between these risk factors and unplanned 30-day readmission. We searched MEDLINE and EMBASE from inception to 8 September 2020 for English language articles. Reference lists of included articles were searched for additional literature. Patients of interest were TKA recipients (primary and revision) compared for 30-day readmission to any institution, due to any cause, based on patient risk factors; case series were excluded. Two reviewers independently extracted data and carried out critical appraisal. In-hospital complications during the index admission were the strongest risk factors for 30-day readmission in both primary and revision TKA patients, suggesting discharge planning to include closer post-discharge monitoring to prevent avoidable readmission may be warranted. Further research could determine whether closer monitoring post-discharge would prevent unplanned but avoidable readmissions. Increased comorbidity burden correlated with increased risk, as did specific comorbidities. Body mass index was not strongly correlated with readmission risk. Demographic risk factors included low socioeconomic status, but the impact of age on readmission risk was less clear. These risk factors can also be included in predictive models for 30-day readmission in TKA patients to identify high-risk patients as part of risk reduction programs.In response to increasingly stringent restrictions for drinking water quality, a parallel operation of two common technologies, low-pressure reverse osmosis (LPRO) and activated carbon filtration (ACF), was investigated in a comprehensive five-month pilot study for the removal of 32 typical trace organic contaminants (TrOCs) from Rhine bank filtrates employing a semi- technical plant. TrOCs have been divided into three groups polyfluorinated aliphatic compounds; pharmaceuticals, pesticides and metabolites; in addition to volatiles, nitrosamines and aminopolycarboxylic acids, which were also examined. The net pressure behavior, normalized salt passage and rejection of TrOCs by LPRO were investigated and compared with ACF operation. In addition, autopsies from the leading and last membrane modules were performed using adenosine triphosphate (ATP), total organic carbon (TOC), ICP-OES and SEM-EDX techniques. Generally, rather stable LPRO membrane performance with limited membrane fouling was observed. TrOCs with a molecular weight of ≥ 150 Da were completely retained by LPRO, while the rejection of di- and trichloro compounds improved as the filtration progressed. ACF also showed significant removal for most of the TrOCs, but without desalination. Accordingly, the ACF and LPRO can be operated in parallel such that the LPRO permeate and the ACF-treated bypass can be mixed to produce drinking water with adjustable hardness and significantly reduced TrOCs.Salvia officinalis L. is a good source of antioxidant compounds such as phenolic diterpenes carnosic acid and carnosol. From 17 deep eutectic solvents (DESs) used, choline chloride lactic acid (12 molar ratio) was found to be the most suitable for the extraction of targeted compounds. The influence of H2O content, extraction time, and temperature (for stirring and heating and for ultrasound-assisted extraction (UAE)), H2O content, extraction time, and vibration speed for mechanochemical extraction on the content of targeted compounds were investigated. Carnosic acid content obtained by the extraction assisted by stirring and heating was from 2.55 ± 0.04 to 14.43 ± 0.28 µg mg-1, for UAE it was from 1.62 ± 0.29 to 14.00 ± 0.02 µg mg-1, and for mechanochemical extraction the yield was from 1.80 ± 0.02 to 8.26 ± 0.45 µg mg-1. Determined carnosol content was in the range 0.81 ± 0.01 to 4.83 ± 0.09 µg mg-1 for the extraction with stirring and for UAE it was from 0.56 ± 0.02 to 4.18 ± 0.05 µg mg-1, and for mechanochemical extraction the yield was from 0.
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