A DFT Study on Antioxidant Activity of Trolox and Substituted Trolox and Their Radicals

Density functional theory (DFT) at B3LYP/6-311G* level was employed to calculate antioxidant activity for Trolox[(+)-6- Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid] and Substituted Trolox. Bond dissociation energy (BDE), HOMOLUMO Gap energy, O-H charge differences and O-H bond lengths were calculated. The results are shown that the BDE values of substituated Trolox range from about 74 to 79 kcal/mol, demonstrating that Trolox is an effective chain-breaking antioxidant that prevents lipid peroxidation. Also The small value of gap and the distribution of π-like frontier orbital (HOMO and LUMO) delocalized through the whole molecule (Table 3) corroborate that Trolox and substituted Trolox could be a reactive systems

Selenium-capped cyclic peptide nanoparticles for penicillamine drug delivery: A DFT Study

Using a model for performance of penicillamine (PCA) anti-cancer drug on selenium-cyclic peptide nanoparticle (CPSeNP), 11 noncovalent configurations have been investigated. Se8 ring model and cyclooctaglycine were used for selenium nanoparticle (SeNP) and cyclic peptide (CP), respectively. Binding energies, quantum molecular descriptors and solvation energies were studied in gas phase and water at M06-2X /6-31G** level of theory. The calculated energies represent the high-energy stability of CPSeNP/PCA 1-11 configurations. Solvation energies showed that drug solubility increases, which is a major factor for their use in drug delivery. Regarding to quantum molecular descriptors such as hardness and electrophilic power, the drug reactivity increases in the vicinity of SeNP. The QTAIM analysis revealed that intramolecular interaction Se-L (L =O, H , S, C , N) plays an important role in the system. Se-L interaction in all configurations is relevant to weak interactions. The configurations that PCA drug is located in parallel with the carrier (CPSeNP) are more stable than penicillamine-CP or penicillamine-SeNP systems

COVID-19 coinfection with Mucormycosis

Objectives: We will try to present cases of coinfection with COVID‑19 and mucormycosis in Kashan to increase the awareness of health‑care providers and reduce the number of forgotten and neglected cases.Methods: This is a descriptive cross‑sectional study that patients infected with COVID‑19 become vulnerable to a variety of opportunistic diseases. There are several studies of COVID‑19 and mucormycosis, but an effort has been made to provide a collection of cases in Kashan (the center of Iran) to reduce morbidity and mortality by increasing the awareness of health‑care providers.Results: A total of 31 patients with mucormycosis following COVID‑19 including 18 males and 13 females were included in the study. All reverse transcriptase‑polymerase chain reaction patients were positive for severe acute respiratory syndrome‑coronavirus‑2. Twenty had a history of diabetes, eight had a history of hypertension, and three had no record of any underlying disease. The maxillary sinuses were the most common site of involvement. The maximum length of hospital stay was 52 dayss.Conclusion: Patients with COVID‑19 vulnerable to comorbidities, any facial involvement, or severe glucocorticoid and antibiotic treatment should be closely examined and monitored at the first encounter and during hospitalization for any signs of mucormycosis and start standard care and antifungal treatment as soon as possible

Minimal information for studies of extracellular vesicles (MISEV2023): From basic to advanced approaches

Extracellular vesicles (EVs), through their complex cargo, can reflect the state of their cell of origin and change the functions and phenotypes of other cells. These features indicate strong biomarker and therapeutic potential and have generated broad interest, as evidenced by the steady year-on-year increase in the numbers of scientific publications about EVs. Important advances have been made in EV metrology and in understanding and applying EV biology. However, hurdles remain to realising the potential of EVs in domains ranging from basic biology to clinical applications due to challenges in EV nomenclature, separation from non-vesicular extracellular particles, characterisation and functional studies. To address the challenges and opportunities in this rapidly evolving field, the International Society for Extracellular Vesicles (ISEV) updates its 'Minimal Information for Studies of Extracellular Vesicles', which was first published in 2014 and then in 2018 as MISEV2014 and MISEV2018, respectively. The goal of the current document, MISEV2023, is to provide researchers with an updated snapshot of available approaches and their advantages and limitations for production, separation and characterisation of EVs from multiple sources, including cell culture, body fluids and solid tissues. In addition to presenting the latest state of the art in basic principles of EV research, this document also covers advanced techniques and approaches that are currently expanding the boundaries of the field. MISEV2023 also includes new sections on EV release and uptake and a brief discussion of in vivo approaches to study EVs. Compiling feedback from ISEV expert task forces and more than 1000 researchers, this document conveys the current state of EV research to facilitate robust scientific discoveries and move the field forward even more rapidly

Equilibrium and Kinetic Studies of Direct Red 81 Biosorption onto Modified Silk Maze as an Economical Biosorbent

In this study, the potential of biosorbent obtained from silk maze, was investigated for the batch biosorption of Direct red 81 (DR 81) in aqueous solution. The effects of temperature, biosorbent amount, contact time, initial dye concentration and ultrasonic irradiation were also evaluated. Furthermore, experimental equilibrium and kinetics data were fitted by Langmuir and Freundlich isotherms and pseudo-first-order and pseudo-second-order kinetic models, respectively. Kinetic experiments revealed that the biosorption of DR 81 onto modified silk maze can be described with a pseudo second-order model while the equilibrium isotherm data were well described by the Freundlich model. The negative thermodynamic values of ΔHoand ΔGoshowed that the biosorption is an endothermic process and occurs spontaneously in the nature.The results presented that this waste material may be a suitable biosorbent for removal of industrial effluents due to its low cost and high efficiency

The effect of ear acupressure on occupational cognitive failure in nurses after the COVID-19 crisis: a randomized controlled clinical trial

Abstract Background In the aftermath of the COVID-19 pandemic, nurses reported varying degrees of cognitive failure. To prioritize patient safety in clinical settings, it is important and necessary to address and mitigate the symptoms of cognitive failure among nurses. Aim This study was conducted in Iran to evaluate the impact of ear acupressure on occupational cognitive failure in nurses. Methods This randomized controlled clinical trial was conducted with 54 nurses who experienced cognitive failure in 2022. Sampling was performed by convenience. Fifty-six nurses who scored 40 or higher on the occupational cognitive failure questionnaire were randomly assigned to either the intervention group (28 subjects) or the sham group (28 subjects). In the intervention group, pressure was applied to the shen-men point, zero point, hippocampus, master cerebral, brain, and memory 1 and 2 of the earlobes for six weeks using Vaccaria seeds. In the sham group, a sticker without seeds was applied at the same points as in the intervention group, and no pressure was applied. Cognitive failure was assessed at the beginning of the study (T0), at the end of the intervention (sixth week of study, T1), and four weeks after the end of the intervention (tenth week of study, T2). The data were collected using contextual data questionnaires and the Occupational Cognitive Failure Questionnaire (OCFQ). The data obtained from 54 nurses (28 in the sham group and 26 in the intervention group) were analyzed by SPSS v16 using repeated-measures ANOVA. Results The two groups had no significant differences regarding background variables. The between-group analysis revealed a significant interaction effect of time and intervention on cognitive failure (F = 60.320, p < 0.001, effect size = 0.537). The cognitive failure score in the intervention group was significantly lower at the end of the intervention and one month later than that in the sham group (p < 0.001). Within-group analysis revealed a significant difference in the cognitive failure scores of the intervention group at T0, T1, and T2 (61.231 ± 14.230, 34.000 ± 14.659, and 29.808 ± 14.266, respectively; F = 52.331, p < 0.001, effect size = 0.677). However, in the sham group, the cognitive failure score exhibited a brief but significant increase at T0, T1, and T2 (54.786 ± 11.239, 56.250 ± 10.950, and 56.000 ± 11.337, respectively; F = 6.369, p = 0.006, effect size = 0.191). Conclusion Auriculotherapy has shown promise in improving occupational cognitive failure in nurses. It is recommended that nurses consider incorporating auriculotherapy as a complementary treatment modality, particularly through self-treatment programs, when experiencing symptoms of cognitive impairment. Trial Registration Number (TRN) IRCT20100211003329N10 Date of registration 04/11/202