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

43-50Using 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 have been used for selenium nanoparticle (SeNP) and cyclic peptide (CP), respectively. Binding energies, quantum molecular descriptors and solvation energies have been 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

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

On the issue of transparency and reproducibility in nanomedicine.

Following our call to join in the discussion over the suitability of implementing a reporting checklist for bio-nano papers, the community responds

Optic Nerve Head and Macular Optical Coherence Tomography Measurements in Papilledema Compared With Pseudopapilledema

Background:To compare macular and optic nerve headoptical coherence tomography (OCT) measurements in mildto moderate papilledema and pseudopapilledema.Methods:One hundred nineteen eyes of 61 patients withmild to moderate papilledema, 84 eyes of 48 patients withpseudopapilledema, and 60 eyes of 60 healthy normalindividuals were enrolled in this cross-sectional study. UsingSpectralis SD-OCT, macular scans with macular ganglioncell-inner plexiform layer (GCIPL) and macular retinal nervefiber layer (RNFL) segmentation were performed and dividedinto 2 regions (inner and outer, with a diameter of 3 and6 mm, respectively); in addition, Bruch membrane opening(BMO) area and peripapillary RNFL thickness were obtained.Results:BMO area was similar in papilledema (1.83 ±0.34 mm2), pseudopapilledema (1.85 ± 0.37 mm2), andcontrols (1.85 ± 0.32 mm2). Average inner region macularGCIPL thickness in the papilledema, pseudopapilledema,and control groups was 87.2 ± 14.4mm, 90.8 ± 6.1mm,and 91.2 ± 9.8mm, respectively (P.0.05). Outer temporalregion macular GCIPL was significantly thinner in the papil-ledema group compared with control group (P= 0.01). Bycontrast, outer inferior and outer nasal macular RNFL sec-tors were significantly thicker in the papilledema group com-pared with control groups (P= 0.01 andP,0.01,respectively). Those measures were not different betweenpseudopapilledema and control eyes.Conclusions:In papilledema eyes, outer temporal regionmacular GCIPL thickness decreased and outer inferior andouter nasal macular RNFL sectors thickness increased compared with the control group. These changes were notobserved in the pseudopapilledema group

Predicting and elucidating the post-printing behavior of 3D printed cancer cells in hydrogel structures by integrating in-vitro and in-silico experiments

Abstract A key feature distinguishing 3D bioprinting from other 3D cell culture techniques is its precise control over created structures. This property allows for the high-resolution fabrication of biomimetic structures with controlled structural and mechanical properties such as porosity, permeability, and stiffness. However, analyzing post-printing cellular dynamics and optimizing their functions within the 3D fabricated environment is only possible through trial and error and replicating several experiments. This issue motivated the development of a cellular automata model for the first time to simulate post-printing cell behaviour within the 3D bioprinted construct. To improve our model, we bioprinted a 3D construct using MDA-MB-231 cell-laden hydrogel and evaluated cellular functions, including viability and proliferation in 11 days. The results showed that our model successfully simulated the 3D bioprinted structure and captured in-vitro observations. We demonstrated that in-silico model could predict and elucidate post-printing biological functions for different initial cell numbers in bioink and different bioink formulations with gelatine and alginate, without replicating several costly and time-consuming in-vitro measurements. We believe such a computational framework will substantially impact 3D bioprinting's future application. We hope this study inspires researchers to further realize how an in-silico model might be utilized to advance in-vitro 3D bioprinting research

Time of day, time of sleep, and time on task effects on sleepiness and cognitive performance of bus drivers

PurposeOptimal cognitive performance might prevent vehicle accidents. Identifying time-related circadian and homeostatic parameters having an impact on cognitive performance of drivers may be crucial to optimize drivers' performance.MethodsIn this prospective study conducted on bus drivers, two drivers alternated driving during a 24-h round trip and were accompanied by an interviewer. Each driver was tested using Karolinska Sleepiness Scale (KSS) and the reversed digit span Wechsler Working Memory test before the start of his shift and then every 6 h during a "work/driving" day. Psychomotor Vigilance Task (PVT) was assessed before and after the journey. Linear mixed model was used to explore the factors affecting cognitive performance and sleepiness in univariate and multivariate analysis.ResultsAmong 35 bus drivers, the effect of time of day on working memories was statistically significant (p = 0.001), with the lowest working memory scores at 04:00 am (± 1). The highest score of subjective sleepiness was also at 04:00 am (± 1). The time on task parameter affected sleepiness significantly (p = 0.024) and sleepiness was significantly associated with decreased working memory. Psychomotor Vigilance Task reaction time mean and the number of minor lapses were significantly increased after the journey, which suggested decreased vigilance. In multivariable analysis, a longer interval between the beginning of working hours and testing time (B (95% CI) = 15.25 (0.49 to 30), p = 0.043) was associated with higher (i.e., slower) PVT reaction time mean.ConclusionsThese results suggest that optimizing bus drivers' working schedules may improve drivers' sleepiness and cognitive performance and thus increase road safety