Synthesis,Crystallographic, Quantum Chemical,Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives

In this contribution, four new compounds synthesized from 4-hydroxycoumarin and tyramine/octopamine/norepinephrine/3-methoxytyramine are characterized spectroscopically (IR and NMR), chromatographically (UHPLC-DAD), and structurally at the B3LYP/6-311++G*(d,p) level of theory. The crystal structure of the 4-hydroxycoumarin-octopamine derivative was solved and used as a starting geometry for structural optimization. Along with the previously obtained 4-hydroxycoumarin-dopamine derivative, the intramolecular interactions governing the stability of these compounds were quantified by NBO and QTAIM analyses. Condensed Fukui functions and the HOMO-LUMO gap were calculated and correlated with the number and position of OH groups in the structures. In vitro cytotoxicity experiments were performed to elucidate the possible antitumor activity of the tested substances. For this purpose, four cell lines were selected, namely human colon cancer (HCT-116), human adenocarcinoma (HeLa), human breast cancer (MDA-MB-231), and healthy human lung fibroblast (MRC-5) lines. A significant selectivity towards colorectal carcinoma cells was observed. Molecular docking and molecular dynamics studies with carbonic anhydrase, a prognostic factor in several cancers, complemented the experimental results. The calculated MD binding energies coincided well with the experimental activity, and indicated 4-hydroxycoumarin-dopamine and 4-hydroxycoumarin-3-methoxytyramine as the most active compounds. The ecotoxicology assessment proved that the obtained compounds have a low impact on the daphnia, fish, and green algae population.     

Toward a positive-net-energy residential building in Serbian conditions

This article reports investigations of a residential building in Serbian conditions energized by electricity from photovoltaics (PVs), and the electricity grid. The building uses electricity to run its space heating system, lighting and appliances, and to heat domestic hot water (DHW). The space heating system comprises floor heaters, a water-to-water heat pump, and a ground heat exchanger. The PV system generates electricity that either may be consumed by the building or may be fed-in the electricity grid. The electricity grid is used as electricity storage. Three residential buildings are investigated. The first residential building has PVs that yearly produce smaller amount of electricity than the heating system requires. This is a negative-net energy building (NNEB). The second building has the PVs that produce the exact amount of electricity that the entire building annually needs. This is a zero-net energy building (ZNEB). The third building has PVs that entirely cover the south-facing roof of the building. This is a positive-net energy building (PNEB). These buildings are presented by a mathematical model, partially in an EnergyPlus environment. For all buildings, simulations by using EnergyPlus software would give the generated, consumed, and purchased energy with time step, and monthly and yearly values. For sure, these buildings would decrease demand for electricity during summer, however they will increase this demand during winter when there is no sun and start of space heating is required. Depending on the size of PV array this building will be either NNEB, or ZNEB, or PNEB. However it is crucial for such a building to be connected to the electricity grid. The smaller payback for investment in the PV array is obtained for buildings with larger size of PV array. The feed-in tariff for the generation of electricity in Serbia should be under the constant watch to be corrected accordingly for larger penetration of this technology in the Serbian market.     

Tear fluid-eye drops compatibility assessment using surface tension

Objective: To evaluate the compatibility of commercially available eye drop surface tension with the tear film physiological range and to characterize commonly used ophthalmic excipients in terms of their surface activity under eye-biorelevant conditions.

Significance: There are a number of quality requirements for the eye drops (e.g. tonicity, pH, viscosity, refractive index) that needs to comply with the physiological parameters of the eye surface. However, the adjustment of surface tension properties of the eye drops to the normal range of surface tension at the air/tear fluid interface (40–46?mN/m) has received rather less attention thus far. Yet, the surface tension at the air/tear fluid interface is of vital importance for the normal function of the eye surface.

Methods: The surface tension compatibility of the isotonic aqueous solutions of commonly used ophthalmic excipients as well as 18 approved eye drops with the tear fluid have been evaluated using surface tension method.

Results: Each ophthalmic ingredient including the preservatives, solubilizing agents and thickening agents can influence the surface tension of the final formulation. In case of complex ophthalmic formulations one should also consider the possible interactions among excipients and consequent impact on overall surface activity. Out of 18 evaluated eye drops, three samples were within, 12 samples were below and three samples were above the physiological range of the tear fluid surface tension.

Conclusions: Our results provide a rationale for clinical studies aiming to assess the correlation between the eye drops surface tension and the tear film (in)stability.     

Early identification of children at risk of unintentional injury: A sensation seeking scale for children 2-5 years of age

Objective

Sensation seeking is a personality attribute associated with injury in school-age children, adolescents, and adults. This study aimed to develop and evaluate the psychometric properties of a questionnaire measure of sensation seeking for young children 2-5 years of age.

Methods

Items tapping aspects of sensation seeking (Novelty Seeking, Behavioral Intensity, Thrill Seeking) were developed, content validation was completed by child development experts, and 72 parents then completed the Sensation Seeking Scale for Young Children (SSSYC) twice (3 months intervening) to establish internal and test-retest reliabilities. To assess criterion validity, scores were related to children's preferences for high versus low sensation seeking activities, their free play behavior in an indoor playroom, and to children's history of unintentional injuries.

Results

Indices of internal reliability and test-retest reliability were good and questionnaire scores positively correlated with sensation seeking behaviors during free play, preferences for high versus low sensation seeking activities, and injury measures, providing support for criterion validity.

Conclusion

This initial evaluation of the SSSYC suggests that it is a psychometrically sound measure of sensation seeking. This scale may be useful for identifying high sensation seekers at young ages, providing the opportunity for early intervention to prevent unintentional injuries.     

Lipid Nanoparticle Technology for Delivering Biologically Active Fatty Acids and Monoglycerides

There is enormous interest in utilizing biologically active fatty acids and monoglycerides to treat phospholipid membrane-related medical diseases, especially with the global health importance of membrane-enveloped viruses and bacteria. However, it is difficult to practically deliver lipophilic fatty acids and monoglycerides for therapeutic applications, which has led to the emergence of lipid nanoparticle platforms that support molecular encapsulation and functional presentation. Herein, we introduce various classes of lipid nanoparticle technology and critically examine the latest progress in utilizing lipid nanoparticles to deliver fatty acids and monoglycerides in order to treat medical diseases related to infectious pathogens, cancer, and inflammation. Particular emphasis is placed on understanding how nanoparticle structure is related to biological function in terms of mechanism, potency, selectivity, and targeting. We also discuss translational opportunities and regulatory needs for utilizing lipid nanoparticles to deliver fatty acids and monoglycerides, including unmet clinical opportunities.     

Augmented reality versus conventional interface: Is there any difference in effectiveness?

Multimedia Tools and Applications - The moment immediately before the “add to cart” decision is very critical in online shopping. Drawing on theories of transfer, spreading activation...     

Vectorization and parallelization of a production reactor assembly code

In order to efficiently use new features of supercomputers, production codes, usually written 10 – 20 years ago, must be tailored for modern computer architectures. We have chosen to optimize the CPM-2 code, a production reactor assembly code based on the collision probability transport method. Substantional speedups in the execution times were obtained with the parallel/vector version of the CPM-2 code. In addition, we have developed a new transfer probability method, which removes some of the modelling limitations of the collision probability method encoded in the CPM-2 code, and can fully utilize parallel/vector architecture of a multiprocessor IBM 3090.     

Repetition priming is not purely episodic in origin.

The sufficiency of similarity among surface attributes of prime-target pairs to account for the pattern of facilitation obtained in the repetition priming paradigm was evaluated. In Experiment 1, morphological primes were singular, inflected case forms of Serbo-Croatian words, and visual similarity of prime and target was manipulated by alternating the two alphabets in which the Serbo-Croatian language is written. Results indicated that the magnitude of facilitation in the alphabetically alternating condition was not reduced relative to the nonalternating condition ({rupi}–{rupi} vs. {p}–{rupi}) which suggested that visual similarity is not a necessary condition for facilitation in the present task. In Experiment 2, related pairs included (a) base forms with diminutives, a class of highly productive and semantically predictable derivations marked in Serbo-Croatian by suffixes and (b) base words with morphologically unrelated monomorphemic words whose orthographic pattern encompassed the target in initial position and a sequence of letters in final position that elsewhere functions as a diminutive suffix. Collectively, the experiments suggested that structural similarity of prime and target is not a sufficient condition for facilitation in the repetition priming paradigm. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Hansen Solubility Parameters (HSPs): A Reliable Tool for Assessing the Selectivity of Pristine and Hybrid Polymer Nanocomposites in the Presence of Volatile Organic Compounds (VOCs) Mixtures

Polymeric materials are widely employed for monitoring volatile organic compounds (VOCs). Compared to other sensitive materials, polymers can provide a certain degree of selectivity, based on their chemical affinity with organic solvents. The addition of conductive nanoparticles within the polymer layer is a common practice in recent years to improve the sensitivity of these materials. However, it is still unclear the effect that the nanoparticles have on the selectivity of the polymer membrane and vice versa. The current work proposes a methodology based on the Hansen solubility parameters, for assessing the selectivity of both pristine and hybrid polymer nanocomposites. The impedance response of thin polydimethylsiloxane (PDMS) films is compared to the response of hybrid polymer films, based on the addition of multi-walled carbon nanotubes (MWCNTs). With the addition of just 1 wt.% of MWCNTs, fabricated sensors showcased a significant improvement in sensitivity, faster response times, as well as enhanced classification of non-polar analytes (>22% increase) compared to single PDMS layers. The methodology proposed in this work can be employed in the future to assess and predict the selectivity of polymers in single or array-based gas sensors, microfluidic channels, and other analytical devices for the purpose of VOCs discrimination.     

Gold surface functionalization and patterning for specific immobilization of olfactory receptors carried by nanosomes

There is substantial interest in engineering solid supports to achieve functional immobilization of membrane receptors both for investigation of their biological function and for the development of novel biosensors. Three simple and practical strategies for immobilization of a human olfactory receptor carried by nanosomes are presented. The basis of the functionalization of solid gold surfaces is a self-assembled monolayer (SAM) containing biotinyl groups. Biotinyl groups are subsequently used to attach neutravidin and then biotinylated monoclonal antibody directed against the receptor to allow its specific grafting. Surface plasmon resonance technique is implemented for real-time monitoring of step-by-step surface functionalization and, in addition, for testing the functional response of immobilized olfactory receptors. We show that OR1740 is functional when immobilized via a tag attached to its C-terminus, but not via its N-terminus. Finally, we demonstrate that gold surfaces can be patterned by the SAMs tested using microcontact printing. AFM images of immobilized nanosomes onto a patterned surface suggest that small nanosomes flatten and fuse into larger vesicles but do not merge into a continuous layer. The whole study emphasizes the outstanding performances of the BAT/PEGAT SAM, which could be useful for developing on-a-chip sensor formats for membrane receptor investigations and use.