bluuebunny/crossref_metadata_2025 huggingface dataset:
Solid Dispersion of Dolutegravir: Formulation Development,
Characterization, and Pharmacokinetic Assessment
Authors: Bhairam Monika . , Shukla Shiv S. , Gidwani Beena . , Pandey Ravindra K.
Published: February 2023

A recently authorized antiviral drug called dolutegravir has solubility problems and could be a Biopharmaceutical Classification System (BCS) class II candidate. The current study aimed to improve dolutegravir’s solubility and efficiency by employing the solid dispersion method. Different ratios of hydrophilic polymeric carriers, including polyethylene glycol (PEG) 6000, polyvinyl pyrrolidone (PVP) (30K), and hydroxypropyl methylcellulose (HPMC), were used. Dolutegravir (DTG) and soluplus were produced as a solid dispersion at 1:5 ratio using the solvent evaporation method. A variety of techniques were utilized to describe the solid state, including powder X-ray diffraction (XRD), differential scanning calorimetry (DSC), and fourier transform infrared spectroscopy (FTIR). Produced solid dispersion did not reveal any physicochemical interactions between the DTG and soluplus, but the X-ray diffractogram clearly showed that the drug’s crystalline state had transformed to an amorphous state. DTG was released quickly from solid dispersion (92%) compared to pure drug (10.12%), physical mixture (22.06%), and commercially available DTG (62.90%). The formed solid dispersion’s drug release kinetics was in line with the Higuchi Model. Finally, the rapid drug release from the solid dispersion formulation showed higher Cmax (15.25 ± 0.40 μg/mL) compared to the physical mixture (5.11 ± 0.20 μg/mL) and pure drug (4.91 ± 0.73 μg/mL). DTG’s enhanced bioavailability in experimental wistar rats (AUC: 147.99 ± 23.86 μg/h/mL) further supported this when compared to the AUC of animals administered with physical mixture (52.35 ± 4.32 μg/h/mL) and pure drug (43.32 ± 3.13 μg/h/mL). Thus, it could be inferred that by employing the solid dispersion delivery system and the hydrophilic carrier, soluplus, the bioavailability and dissolution profile of DTG could both be improved, which could be expected to improve the drug’s effectiveness in treating Human immunodeficiency virus/Acquired immunodeficiency syndrome (HIV/AIDS).
Waste Tea Leaves as an Adsorbent for the Removal of Heavy Metal Ions from Aqueous Solutions: Quantitative Estimation using Spectrophotometry and Titrimetry
Authors: Kumari Tripti , Gill Muskan , Saini Divya
Published: February 2023

The rapid increase in industrialization and globalization in the last few decades has led to increased disposal of heavy metals in the environment leading to severe water and soil contamination. Among all known pollutants, heavy metals are especially notorious due to their high toxicity, persistent and bioaccumulative nature. Heavy metal toxicity is a major threat and therefore its removal and remediation require special attention to protect human, animal and plant health and to restore soil and water quality. Waste tea leaves (Camellia sinensis) are low-cost adsorbents and their use for the removal of heavy metal ions is likely to address the problems of waste management and heavy metal ion toxicity. In the present study, we have tested the efficacy of waste tea leaves for the quantitative removal of heavy metal ions like Ni(II) and Pb(II) from their aqueous test solutions using spectrophotometric and titrimetric methods respectively. With 5 g tea leaves in the Ni(II) solution, the removal percentage of the ion was found to be 85.56%. From a Pb(II) containing test solution, 286 ppm of the ion was adsorbed by the same amount of tea leaves. The amount of adsorbent dose was found to be directly related to the removal percentage of the metal ion. However, after reaching a threshold, increasing the adsorbent dose has only a negligible effect on adsorption. The adsorption was found to be primarily physisorption and follows Freundlich's adsorption isotherm. The zero-cost and easy availability of waste tea leaves make it a substrate of interest that can be used for the cost-effective removal of heavy metal ions from water and soil.
Evaluation of Aegelin content in Bael Patra (Aegle marmelos): An Ayurvedic Medicinal Herb
Authors: Palshikar Gautam , Shanmugapandiyan Pitchaimuthu
Published: February 2023

Changes in plant constituents are genuine and important parameters to study in current era. Herbs can sense atmospheric variations to grow as per conditions. All herbs show presence of internal system to respond according to weather, temperature, rainfall, soil conditions and day length. Good quality medicines require proper harvesting of herbs. Currently all over the world, peoples suffered glycemic imbalance, an endocrine and metabolic disorder. Herbs are useful for cure from hundreds of years. Baelpatra, a medicinal plant, is used in ayurveda to cure hyperglycemia. The aim of study is to check changes in aegelin content in Bael, Aegle marmelos plant material obtained from authenticated source. Highest percentage of ethanol extract with higher concentration of aegelin was obtained in the winter season.
Microbial Technologies in Wastewater Treatment: A Positive Step towards Sustainable Environment
Authors: Inbathamizh L. , Rakshi A.D. , Sandhya S. , Usha Nandhini S. , Sudha S.
Published: February 2023

Increasing water pollution and the need for clean and safe water have urged for the emergence of novel technologies. Microorganisms play a vital role in degrading pollution and maintaining the ecological stability. This study brings to limelight some of the technologies in wastewater treatment that employ microorganisms. Biological aerobic and anaerobic treatments, green technologies involving microalgae, membrane bioreactors and sequencing batch reactors, bioflocculant technologies and biofilm technologies are elaborated with their advantages and applications. The implications provide further avenues towards sustainable life and environment.
A Review on Synthetic Anthelmintic drugs against soil-transmitted Helminths infection in human parasites
Authors: Shobana R. , Ranjitha J.
Published: February 2023

The present review describes the activities of the anthelmintic drugs on the different types of species instigating helminth parasitic disease in the human body. The anthelmintic drug plays an important conflict role against helminth parasites which cause morbidity and mortality. The occurrence of parasitic worms prompted in the discovery of novel anthelmintic drugs the pharmaceutical field. Consequently, the efficiency of existing anthelmintic drugs produces significant results.
Why do Individuals Refuse or Stop Using Low Vision Devices? A Cross-Sectional Study
Authors:   Laxmi Eye Institute, Uran Road, Panvel, Raigad, Maharashtra, India, S Dey , V Shetty ,   Laxmi Eye Institute, Uran Road, Panvel, Raigad, Maharashtra, India, N Bukhari ,   Laxmi Eye Institute, Uran Road, Panvel, Raigad, Maharashtra, India, S Haldipurkar ,   Laxmi Eye Institute, Uran Road, Panvel, Raigad, Maharashtra, India, T Haldipurkar ,   Laxmi Eye Institute, Uran Road, Panvel, Raigad, Maharashtra, India, S Bhosale ,   Laxmi Eye Institute, Uran Road, Panvel, Raigad, Maharashtra, India, MS Setia ,   Laxmi Eye Institute, Uran Road, Panvel, Raigad, Maharashtra, India
Published: February 2023

Objectives: We designed the present study to understand the reasons for refusing the use of Low Vision Aids (LVAs) after initial trial or stopping their use after a while. We also studied the association between demographic factors and reasons for refusal of these devices. Methods: We included 44 individuals for this present study. Of these, 36 refused LVA after initial trial and eight had discontinued the use of LVAs after using it for some time. All these participants stated reasons for refusal or stopping the use of LVAs. The responses were collected on a five-point Likert Scale (Strongly Agree to Strongly Disagree). We also had a sixth category of ‘no response’. Results: The most common reasons for not accepting LVA devices were have to hold it closer to read (92%); cannot use it while walking (81%); and not satisfied with vision (75%). Individuals less than 40 years of age were significantly more likely to agree that the device was costly (19% vs. 0%, p=0.006) and not cosmetically appealing (56% vs. 16%, p=0.02). However, older individuals were not satisfied with visual performance (95% vs. 50%, p=0.002). The most common reasons for refusal of LVA devices were vision related issues and restricted activity. The common reasons for stopping the use of device were restriction of activities, vision related issues, and difficult to use. Conclusion: In both groups, we found that visual satisfaction and activity restriction were the most important reasons for abandoning the device. Thus, there is a need to focus on maintenance of activities after the use of LVA. Strategies and modules to ameliorate ‘restriction of activities of daily living’ are important to ensure success of low vision aids in these individuals.
Postoperative Perfusion Findings in Highly Myopic Eyes: Case Series Report
Authors:   Retina Service, Institute of Ophthalmology Conde de Valenciana Foundation, National Autonomous University of Mexico, Mexico City, Mexico, MA Quiroz-Reyes , EA Quiroz-Gonzalez ,   Department of Ophthalmology, Institute of Ophthalmology Conde de Valenciana Foundation, National Autonomous University of Mexico, Mexico City, Mexico, J Morales-Navarro ,   Department of Ophthalmology, Institute of Ophthalmology Conde de Valenciana Foundation, National Autonomous University of Mexico, Mexico City, Mexico, A Nieto-Jordan ,   Retina Service, Institute of Ophthalmology Conde de Valenciana Foundation, National Autonomous University of Mexico, Mexico City, Mexico, F Graue- Wiechers ,   Retina Service, Institute of Ophthalmology Conde de Valenciana Foundation, National Autonomous University of Mexico, Mexico City, Mexico
Published: February 2023

Purpose: To examine the structural, functional, and perfusion immediate outcomes and long-term correlated follow-up perfusional outcomes in surgical patients at different stages of myopic traction maculopathy (MTM). Methods: We performed a retrospective, comparative, interventional, one-surgeon, case-control study in 6 eyes of 6 patients enrolled between May 2018 and December 2021. Three groups of eyes were examined: one normal emmetropic eye (Control emmetropia), one healthy myopic eye (Control high myopia), and 4 operated and structurally fully resolved myopic eyes with different stages of MTM (Surgically treated group). Long-term follow-up postoperative functional and perfusion evaluations were performed with spectral domainoptical coherence tomography (SD-OCT) and OCT angiography. Results: Six eyes of 6 patients were included in the study. In the surgical group the stage distribution was one eye at each stage of myopic traction maculopathy. The preoperative BCVA was 1.29±0.54 logMAR, and the postoperative BCVA was 0.60±0.52 logMAR (P<0.05), the axial length was 30.49±1.87 mm with a mean time to surgery of 19.3±16.21 months. The difference in perfusion indices across groups was statistically significant (p<0.005). Conclusion: Better functional, structural and perfusion indices outcomes were observed when highly myopic eyes underwent surgery early. Due to the risk of developing irreversible vision loss when undergoing surgery in late stages of this condition, longitudinal fellow-eye structural and perfusional evaluation is advised to detect early stages of MTM and make a suitable surgical decision to optimize the visual outcomes.
Perspiratio Insensibilis of the Cornea
Authors:   Aachen Centre for Technology Transfer in Ophthalmology, Karlsburgweg 9, Germany, T Schrage , C Panfil ,   Aachen Centre for Technology Transfer in Ophthalmology, Karlsburgweg 9, Germany, M Fuest ,   Aachen Centre for Technology Transfer in Ophthalmology, Karlsburgweg 9, Germany, N Schrage ,   Aachen Centre for Technology Transfer in Ophthalmology, Karlsburgweg 9, Germany, M Urbach ,   ACTO Service GmbH, Karlsburgweg 9, Germany
Published: February 2023

Introduction: The deswelling of the cornea via the natural pathways of perspiratio insensibilis and endothelial pump has been known for a long time. However, reliable data on the amount of perspiratio insensibilis, especially in edematous corneas, have been lacking until now. Material and Methods: In the Ex Vivo Eye Irritation Test (EVEIT), corneas can be observed purely physically under defined and stable biochemical conditions. The thickness and temperature of the corneas is measured by infrared thermography and Optical Coherence Tomography (OCT). Three corneas in stable MEM EVEIT culture and three corneas with induced and reversible edema in an EVEIT osmolar deficiency culture were placed in at 20°C and 60% humidity while tracking thickness and temperature for 30 minutes. Results: Over a period of 30 minutes, the temperature of both, healthy and edematous EVEIT corneas decreased from an initial 28°C to 21°C. The corneal thickness decreased by 51 ±12 μm in the healthy corneas and by 131 ±16 μm in the edematouscorneas. Conclusion: The considerable thickness differences between healthy and swollen corneas might give a physical and physiological explanation of some observable clinical effects in Fuchs’s endothelial dystrophy. The clinically observed effect of clearing of the cornea during the waking period. Furthermore, some phenomena of Dry Eye Syndrome (DES) can be explained by this difference of increased water release from the eye.
Case Report: Fuchs Dystrophy after Corneal Transplantation
Authors:   Department of Ophthalmology, Centro Hospitalar Universitário do Porto (CHUPorto), Portugal, J Leite , MM Neves ,   Department of Ophthalmology, Centro Hospitalar Universitário do Porto (CHUPorto), Portugal, M Gomes ,   Department of Ophthalmology, Centro Hospitalar Universitário do Porto (CHUPorto), Portugal, L Oliveira ,   Department of Ophthalmology, Centro Hospitalar Universitário do Porto (CHUPorto), Portugal
Published: February 2023

Fuchs Endothelial Corneal Dystrophy (FECD) consists of a progressive loss of corneal endothelial cells, with subsequent development of subepithelial connective tissue objectively leading to severely impaired vision. Generally, the time interval between the asymptomatic stage, with only the presence of guttates on biomicroscopy, to the most advanced stage, associated with chronic edema that causes corneal opacity and scarring, can vary between 20 to 30 years of evolution. Eye bank donor cornea selection includes FECD screening based on macroscopic and specular microscopyfindings. However, this screening may not be sensible enough to detect the disease in its earlier stages. We report 2 cases of FECD in corneal grafts in which the donor corneas eye bank screening was negative for FECD. These two cases highlight the importance of a meticulous evaluation of donor corneas candidates for corneal transplant. Traditional evaluation was not sensible enough to detect early phases of FECD. Additional screening methods, such as genetic testing, would improve the accuracy to detect FECD and other diseases present in donor corneas used in corneal transplants.
Consequences of Overfitting the van der Waals Radii of Ions
Authors: Smith Madelyn , Li Zhen , Landry Luke , Merz Kenneth , Li Pengfei
Published: February 2023

Atomic radii play important role in scientific research. The covalent radii of atoms, ionic radii of ions, and van der Waals (VDW) radii of neutral atoms can all be derived from crystal structures. However, the VDW radii of ions are a challenge to determine because the atomic distances in crystal structures were determined by a combination of the VDW interactions plus the electrostatic interactions, making it unclear how to define the VDW sphere of ions in such an environment. In the present study, we found that the VDW radii, which were determined based on the 0.0015 au electron density contour through a wavefunction analysis on atoms, have excellent agreement with the VDW radii of noble gas atoms determined experimentally. Based on this criterion, we calculated the VDW radii for various atomic ions across the periodic table, providing a systematic set of VDW radii of ions. Previously we have shown that the 12-6 Lennard-Jones nonbonded model could not simultaneously reproduce the hydration free energy (HFE) and ion-oxygen distance (IOD) for an atomic ion when its charge is +2 or higher. Because of this, we developed the 12-6-4 model to reproduce both properties at the same time by explicitly considering the ion-induced dipole interactions. However, recent studies showed it was possible to use the 12-6 model to simulate both properties simultaneously when an ion has the Rmin/2 parameter (i.e., the VDW radius) close to the Shannon ionic radius. In the present study, we show that such a “success” is due to an unphysical overfitting, as the VDW radius of an ion should be significantly larger than its ionic radius. Through molecular dynamics simulations, we show that such overfitting causes significant issues when transferring the parameters from ion-water systems to ion-ligand and metalloprotein systems. In comparison, the 12-6-4 model shows significant improvement in comparison to the overfitted 12-6 model, showing excellent transferability across different systems. In summary, although both the 12-6-4 and 12-6 models could reproduce HFE and IOD for an ion, the 12-6-4 model accomplishes such a task based on the consideration of the physics involved, while the 12-6 model accomplishes this through overfitting, which brings significant transferability issues when simulating other systems. Hence, we strongly recommend the use of the 12-6-4 model (or even more sophisticated models) instead of overfitted 12-6 models when simulating complex systems such as metalloproteins.
Stimulating Antimicrobial Activity in Acetylsalicylic Acid (Aspirin) with Psidium guajava and Syzygium aromaticum Extracts against Multi-drug Resistant Salmonella Spp: A Comparative Study of Multiple Combinations.
Authors: Gideon Mathew , Ladan Zakari , Duniya Emmanuel Kambai , Mamman Abakeyah James , Dennis Samuel
Published: February 2023

Factors such as Mutation, Gene transfer, Inappropriate use and Diagnostics, and prescription of antibiotics to persistent patient which are yet undiagnosed has significantly led to the emergence of drug resistance in bacteria, which is now hampering our ability in treat infections, and with the decline in development of new antibiotics, scientist and research keep trying to develop/proposed some synergistic combinations of antibiotic with medicinal plant extracts in an effort to boost their antimicrobial activities against drug resistant bacteria. This work aim to develop a cocktail regimen which will be highly susceptible to confirmed drug resistant clinical isolate of Salmonella spp using Tetracycline, Co-trimoxazole, Aspirin, Psidium guajava and Syzygium aromaticum extract alongside minimizing toxicity potential. Twenty four (24) different combinations were made from 10 g/mL of Co-trimoxazole, Tetracycline and Aspirin each with each clove extract and separately again with guava extract, Eighteen (18) out of the 24 were combined in three different stages (6 each) using concentrated Tetraoxosulphate(vi)acid (H2SO4) and 0.1Molar sodium hydroxide (NaOH), 31 antimicrobial disks were prepared and tested on Salmonella spp. The antimicrobial susceptibility test reveals that Scl, a stage 1 combination of Co-trimoxaazole with clove extract, Ac2, a stage 2 combination of Aspirin and clove extract, Ag2, a stage 2 combination of Aspirin and guava leave extract were all susceptible to the confirmed resistant isolate of Salmonella spp. Ag2 had the best zone of inhibition better than Ciprofloxacin inhibition zone at 20 g/mL. Aspirin was the best precursor drug which favourably combines with both clove and guava extract to give a desired cocktail regimen with potential antimicrobial characteristics, hence, the need to identify the compounds obtained in this combinations, isolates, and purify their active principles, and subjected to other pharmacological test to ascertain if they can be used to combat multi-drug resistant bacteria and other pathogenic organisms.
A Semilocal Machine-Learning Correction to Density Functional Approximations
Authors: Wang Jingchun , Wang Yao , Xu Rui-Xue , Chen GuanHua , Xiao Zheng
Published: February 2023

Machine learning (ML) has demonstrated its potential usefulness for the development of density functional theory methods. In this work, we construct an ML model to correct the density functional approximations, which adopts semilocal descriptors of electron density and density derivative and is trained by accurate reference data of relative and absolute energies. The resulting ML-corrected functional is tested on a comprehensive dataset including various types of energetic properties. Particularly, the ML-corrected B3LYP functional achieves a substantial improvement over the original B3LYP on the prediction of total energies of atoms and molecules and atomization energies, and a marginal improvement on the prediction of ionization potentials, electron affinities, and bond dissociation energies; while it preserves the same level of accuracy for isomerization energies and reaction barrier heights. The ML-corrected functional allows for fully self-consistent-field calculation with a similar efficiency to the parent functional. This study highlights the practicality of the proposed semilocal ML correction to provide a functional that performs uniformly better than B3LYP.
Heavy versus Light Lanthanide Selectivity for Graphene Oxide Films is Concentration Dependent
Authors: Carr Amanda J. , Lee Seung Eun , Uysal Ahmet
Published: February 2023

Rare earths are important materials in various technologies such as catalysis and optoelectronics. Graphene oxide (GO) is a promising material for separation applications, including the isolation of lanthanides from complex mixtures. Previous works using fatty acid monolayers have demonstrated preferential heavy versus light lanthanide adsorption, which has been attributed to differences in lanthanide ion size. In this work, we used interfacial X-ray fluorescence measurements to reveal that GO thin films at the air/water interface have no lanthanide selectivity for dilute subphases. However, at high subphase concentrations ~8x more Lu3+ adsorb than La3+. By comparing GO results with an ideal monolayer with a carboxylic acid headgroup, arachidic acid (AA), we demonstrate that the number of Lu3+ adsorbed at GO is significantly higher than the number needed to compensate the surface charge. Vibrational sum frequency generation (SFG) spectroscopy results on both GO thin films and AA monolayers reveal a red-shifted SFG signal in the OH region, which we attribute to partial dehydration of the adsorbed ions. Liquid surface X-ray reflectivity data show that the GO thin film structure does not significantly change between the very dilute and concentrated subphases. We speculate that the functional groups of both GO and AA facilitate cation dehydration, which is essential for ion adsorption. Heavy lanthanide Lu3+ has stronger ion-ion correlations that can overcome electrostatic repulsion between cations at higher concentrations compared to light lanthanide La3+, meaning GO and AA can overcharge with Lu3+. Lastly, the layered structure of the GO films and reactive chemical nature of GO itself can accommodate ion adsorption.
N-Heterocyclic Carbene-Catalyzed Atroposelective Synthesis of N-N Axially Chiral 3-Amino Quinazolinones
Authors: Balanna Kuruva , Barik Soumen , Barik Shilpa , Shee Sayan , Manoj Niket , Gonnade Rajesh , Biju Akkattu
Published: February 2023

Although the atroposelective synthesis of biaryls and related compounds bearing axially chiral C-C bonds are well-known, the synthesis of axially chiral C-N bond-containing compounds are relatively less explored, and the construction of axially chiral N-N bonds has received only scant attention. Demonstrated herein is the N-heterocyclic carbene (NHC)-catalyzed selective amidation reaction leading to the atroposelective synthesis of N-N axially chiral 3-amino quinazolinones. The NHC-catalyzed reaction of quinazolinones containing a free N-H moiety with -unsaturated aldehydes under oxidative conditions furnished the atropisomeric quinazolinone derivatives under mild conditions and broad scope. Preliminary studies on experimental and DFT-based N-N rotational barrier determination is also presented.
Development and hydrodynamic characterization of a modular mini-plant photoreactor
Authors: Gaulhofer Florian , Metzger Markus , Peschl Alexander , Ziegenbalg Dirk
Published: February 2023

The development of a modular mini-plant photoreactor is presented. This reactor is designed to enable scale-up by bridging the gap between small scale laboratory and industrial scale photoreactors. To enhance the overall efficiency of the photoreactor and enable a scale-up, the acceleration of mass transport along the direction of light propagation through different static mixers is experimentally and numerically investigated through utilizing the modularity of the photoreactor. The results reveal a significant narrowing of the residence time distribution as well as enhanced mass transport along the ray trajectory.
Revisiting a Flotation Cell Benchmark
Authors: Parkes Sian , Wang Peipei , Galvin Kevin P.
Published: February 2023

Developing a flotation benchmark to compare any flotation system has been challenging due to the great variation which exists in flotation cell types, geometry, and internal hydrodynamics. Parkes et al (2022) focused on the product flux passing through the upper surface as a Performance Measure, interpreting a batch mechanical cell as a steady-state plug flow device, equivalent to infinite steady-state tanks in series. Recent work revealed a conundrum that arises out of the tanks in series analysis when applied to a system of fixed volume. This Technical Note resolves the issue, providing a much stronger and clearer framework for the flotation benchmark.
Step-by-step : A microfluidic (PDMS) staircase device for size sorting microparticles down to 25 µm using a 3D-printed mold
Authors: Velders Aldrik H. , van Lieshout Lisette , Brienen Erik A. T. , Diederich Benedict , saggiomo vittorio
Published: February 2023

Microparticles are ubiquitous and span from living matter to microplastics to inorganic materials. Their detection and identification must be more accessible and time efficient. Microfluidic devices can filter microparticles from liquids, but fabricating microfluidics with lateral resolutions of a few tens of microns is complex, lengthy, and outside the reach of most scientists researching microparticles. In this article, we show how to use height features in a channel instead of relying on lateral elements for separating particles. The height features can be as small as 25 µm, along the Z axis, using consumer-grade 3D printers. We show the potential of such microfluidic devices for size-sorting parasite eggs such as Schistosoma haematobium, microplastics, and zooplankton.
Protein Aggregation-Inhibition: A Therapeutic Route from Parkinson's Disease to Sickle Cell Anemia
Authors: Martins Gabriel , Galamba Nuno
Published: February 2023

Protein aggregation is implicated in multiple diseases, so-called proteinopathies, ranging from neurodegenerative disorders such as Alzheimer's disease and Parkinson's disease (PD) to type 2 diabetes mellitus and sickle cell disease (SCD). The structure of the protein aggregates and the kinetics and mechanisms of aggregation have been the object of intense research over the years toward the development of therapeutic routes, including the design of aggregation inhibitors. Nonetheless, the design of drugs targeting aggregation inhibition remains a challenging endeavor because of multiple, disease-specific factors. Herein, we provide a perspective of this therapeutic route with emphasis on small molecules and peptide-based drugs in two diverse diseases, PD and SCD, aiming at establishing links among proposed aggregation inhibitors. The small and large length-scale regimes of the hydrophobic effect are discussed in light of the importance of hydrophobic interactions in proteinopathies. Some simulation results are reported on model peptides, illustrating the impact of hydrophobic and hydrophilic groups in water's hydrogen-bond network with an impact on drug binding. The seeming importance of aromatic rings and hydroxyl groups in protein-aggregation-inhibitor-drugs is emphasized along with the challenges associated with some inhibitors, limiting their development into effective therapeutic options, and questioning the potential of this therapeutic route.
In Silico Guided Drug Repurposing to Combat SARS-CoV-2 by Targeting Mpro, the Key Virus Specific Protease
Authors: Singh Ankur , Rani Ruchi , Pareek Akshay , Tomar Shailly , Kumar Pravindra
Published: February 2023

The reemergence of SARS-CoV named, as SARS-CoV-2 has been highly infectious and able to infect a large population around the globe. The World Health Organization (WHO) has declared this SARS-CoV-2 associated Coronavirus Disease 2019 (COVID-19) as pandemic. SARS-CoV-2 genome is translated into polyproteins and has been processed by its protease enzymes. 3CLprotease is named as main protease (Mpro) enzyme which cleaves nsp4-nsp16. This crucial role of Mpro makes this enzyme a prime and promising antiviral target. The drug repurposing is a fast alternative method than the discovery of novel antiviral molecules. We have used high-throughput virtual screening approach to examine FDA approved LOPAC1280 library against Mpro. Primary screening have identified few potential drug molecule for the target among which 10 molecules were studied further. Molecular docking of selected molecules was done to detailed study about their binding energy and binding modes. Positively, Etoposide, BMS_195614, KT185, Idarubicin and WIN_62577 were found interacting with substrate binding pocket of Mpro with higher binding energy. These molecules are being advanced by our group for in vitro and in vivo testing to study the efficacy of identified drugs. As per our understanding, these molecules have the potential to efficiently interrupt the viral life cycle and may reduce or eliminate the expeditious outspreading of SARS-CoV-2.
Tuning Solid-State Emission with Molecular Torsion in Dibenzosuberenylidene-Derived Organic Dyes
Authors: Pace Domenic , Crocker Reece , Kendrick William , Zhang Bolong , Wong Wallace , Bhadbhade Mohan , Schmidt Timothy , Nguyen Thanh Vinh
Published: February 2023

The solid-state emission of organic compounds is required for many opto-electronic applications. However, it remains challenging to modify the emission properties of existing solid-state emissive organic frameworks, due to their inherently complicated structure-activity relationships. Herein, we report the design and construction of a new family of solid-state luminogens based on the dibenzosuberenylidene scaffold. The dyes exhibit interesting crystallization-induced emission enhancement (CIEE) behavior, which can be fine-tuned via easily implemented structural modifications to result in a range of fluorescence colors and intensities.
Rhenium Biscorrole Sandwich Compounds: XAS Evidence for A New Coordination Motif
Authors: Alemayehu Abraham , Abernathy Macon , Conradie Jeanet , Sarangi Ritimukta , Ghosh Abhik
Published: February 2023

Interaction of three free-base meso-tris(p-X-phenyl)corroles H3[TpXPC] (X = H, CH3, OCH3) with Re2(CO)10 at 235 C in the presence of K2CO3 in o-dichlorobenzene has led to putative rhenium biscorrole sandwich compounds with the formula ReH[TpXPC]2. DFT calculations and Re L3 EXAFS measurements suggest a seven-coordinate metal center, with the extra hydrogen located on one of the corrole nitrogens. The complexes can be deprotonated by a base such as DBU, resulting in substantial sharpening of UV-visible spectra and split Soret bands, consistent with the generation of C2-symmetric anions. Both the seven-coordinate neutral and the eight-coordinate anionic forms of the complexes represent a new coordination motif in the field of Re-porphyrinoid interactions.
Design of Cell-Penetrating Monobodies via Genetic Supercharging and Orthogonal Crosslinking
Authors: Rabb Johnathan , Kruse Lucas , Lin Qing
Published: February 2023

Domain antibodies such as monobodies provide an attractive immunoglobin fold for evolving high-affinity binders targeting the intracellular proteins implicated in cell signaling. However, it remains challenging to endow cell permeability to these small and versatile protein binders. Here, we report a streamlined strategy combining orthogonal crosslinking mediated by a genetically encoded beta-lactam-lysine (BeLaK) and genetic supercharging to generate cell-penetrating monobodies. When BeLaK was introduced site-specifically to the N-terminal beta-strand of a panel of supercharged monobodies, it enabled efficient interstrand crosslinking with a nearby lysine, generating the rigidified analogs. Compared to the non-crosslinked counterparts, the BeLaK-crosslinked supercharged monobodies exhibited higher thermostability and enhanced cellular uptake at concentrations as low as 40 nM. Most significantly, a +11 charged, orthogonally crosslinked monobody showed significant endosomal escape after endocytosis. The discovery of this stabilized immunoglobin fold should facilitate the design of cell-permeable domain antibodies for targeting intracellular proteins.
ALGORITHM TO GENERATE GLOBAL ACADEMIC CLASS SCHEDULE
Authors:   Department of Arts and Sciences,  Bangladesh Army University of Science and Technology,  Saidpur, Bangladesh, Rahman Md. Mizanur
Published: February 2023

This paper describes an algorithm to generate global academic class schedule of an educational institution. In this method course teachers are assigned to courses manually. Rooms are also assigned with a further option which provides a searching technique for available rooms. This algorithm also considers the restrictions or conditions that define a specific period or a specific room for a particular teacher or for a particular course or for a particular batch/section. Depending on all assignments, restrictions and conditions global academic class schedule is generated automatically by this algorithm.
VERBA BERKLITIK DALAM BAHASA LAMAHOLOT DIALEK LEWOKLUOK (Clitic Verb on Lamholot Language Lewokluok Dialect)
Authors: Lein Adeline Lelo , Arvianto Faizal , Nahak Kristofel Bere
Published: February 2023

This reseacrh contains: (1) morphosyntax and semantic-syntax classification of clitic verb and (2) shape of clitic verb in Lamaholot language Lewokluok dialect (BLDL). In morphosyntax clitic verb on BLDL only consist of action verbs and process-action verb and  syntactically is a transitive verb (V. trans+action). In addition, proclitic verbs on BLDL also have a semantic features action but syntactically is an intransitive verb (V. intrans+action). BLDL does not have proclitic verb which is syntactically ditranstive category.  While the enclitic verbs on BLDL consists of action verbs, motion verbs), and cognition verbs, and semantic-syntactically is a verb that has semantic features action and process, but generally enclitic verb on BLDL is syntactically intransitive category.  Based on its form, BLDL’s verb consist of (1) verbs that cannot stand alone (bound root morpheme) that must be attached to proclitic; and (2) verbs that can stand alone (free root morpheme) and can attach themselves to clitic. In addition, BLDL verb forms also can appear as (3) verbs that can stand alone, without experiencing any process-called simple verb; (4) The verb that has serialization structure or serial verbs.  Tulisan ini berisi tentang (1) klasifikasi verba berklitik secara morfosintaksis dan  semantis-sintaksis dalam bahasa Lamaholot dialek Lewokluok (BLDL); (2) bentuk verba berklitik dalam BLDL. Secara morfosintaksis verba berproklitik pada BLDL hanya terdiri atas verba aksi (actions) dan verba aksi-proses (action-process) dan secara sintaksis merupakan verba transitif (V. trans+aksi). Selain itu, verba berproklitik pada BLDL juga memiliki ciri semantis tindakan namun secara sintaksis merupakan verba intransitif (V. intrans+aksi). BLDL tidak memiliki verba berproklitik yang secara sintaksis berupa dwitransitif.  Sedangkan pada verba berenklitik pada BLDL terdiri atas verba aksi (actions), verba gerakan (motion), dan verba kognisi, dan secara semantis-sintaksis merupakan verba yang  memiliki ciri semantis tindakan (actions) dan proses. Namun, umumnya secara sintaksis verba berenklitik pada BLDL berkategori verba intransitif. Verba BLDL ditinjau dari segi bentuk terdiri atas (1) verba yang tidak dapat berdiri sendiri (bound root morpheme)  sehingga wajib mendapat bentuk klitik, dan dalam penelitian ini peneliti menyebutnya sebagai verba berprolitik; dan (2) verba yang dapat berdiri sendiri (free root morpheme) dan bisa melekatkan diri pada klitik. Selain itu, bentuk verba BLDL juga dapat tampil menjadi (3) verba yang dapat berdiri sendiri, tanpa mengalami proses apapun atau disebut dengan verba sederhana; (4) verba yang memiliki struktur serialisasi atau verba serial.
Seasonal Dynamics of Lipid and Fatty Acid Content in Tissues of Common Oat (Avena sativa) and Smooth Brome Grass (Bromopsis inermis)
Authors:   Institute for Biological Problems of Cryolithozone SB RAS, Nokhsorov V. V. , Dudareva L. V. ,   Siberian Institute of Physiology and Plant Biochemistry SB RAS, Petrov K. A. ,   Institute for Biological Problems of Cryolithozone SB RAS
Published: February 2023

Yakutia is a zone of continuous permafrost distribution, and its uniqueness lies in the fact that it has a kind of hidden biological resource that allows herbivores to survive even in conditions of limited floristic diversity. The current paper focuses on the disclosure of this resource, which we believe is in the nutritional value of permafrost plants. We have studied the content of total lipids and their essential polyunsaturated fatty acids in summer and autumn vegetative plants. According to the goal stated, we have pioneered the use of thin-layer and gas-liquid chromatography and mass spectrometry to show seasonal changes in the content of total lipids and their essential polyunsaturated fatty acids in the following plants: annual Avena sativa L. of standard and late sowing dates, and perennial Bromopsis inermis Leys before and after summer mowing in the conditions of Central Yakutia. Artificial shortening of the vegetation period of grasses has led to their preservation by natural cold (green cryo-feed). We have found that an increase in the amount of lipids in cereal plants occurs with the onset of low hardening air temperatures in the autumn period, in particular, a significant increase in linoleic С18:2(ω-6) and α-linolenic С18:3(ω-3) acids compared with indicators of summer vegetative plants. The detected process may indicate an increase in the energy intensity of frozen feed, thereby determining the important role of cryo-feed for pre-winter fat accumulation in herbivores in the cryolithozone. In the body of animals, soluble sugars of autumn vegetative or winter-green plants growing or frozen by natural cold and used as autumn and winter feed are converted into medium- and long-chain essential polyunsaturated fatty acids of the omega-6 and omega-3 families (arachidonic, and eicosapentaenoic and docosahexaenoic acids, respectively) and to a large extent help to winter. The use of grown green cryo-feed as a vitamin supplement for farm animals during a long stall period will open up new opportunities in increasing the productivity of livestock breeding in Yakutia in the future and help optimize the flow of substances and energy along the trophic cryo-feed – animal – human chain. Essential PUFAs, namely linoleic and α-linolenic acids, play an essential role in health and prolonging human life.
Evaluation of Oral Hygiene and Periodontal Indices of 6–14-Year-Old Children with Insulin-Dependent Diabetes Mellitus
Authors:   Poltava State Medical University, Department of Children's Dentistry. 12, European St., apt. 37, Poltava 36000, Ukraine, Sheshukova O. V. , Kuz I. O. , Bauman S. S. , Kazakova K. S. , Mosiienko A. S. , Polishchuk T. V. , Trufanova V. P.
Published: February 2023

The purpose of the study was to evaluate oral hygiene and periodontal indices in children with type 1 diabetes mellitus. Materials and methods. 258 children aged 6-14 years were examined, including 129 children with type 1 diabetes mellitus and 129 children without concomitant somatic diseases. All patients were divided into four subgroups according to the presence of gingivitis. We determined the oral hygiene index-simplified (according to Green, Vermillion, 1964), the papillary-marginal-alveolar index in Parma modification (1960), the gingival index according to Loe, Sillness (1967). The t-test for paired samples was used to compare values. The difference was considered statistically significant at p<0.05. Results and discussion. The worst level of oral hygiene was in group of children with type 1 diabetes mellitus and chronic catarrhal gingivitis because gum bleeding and pain in gums in these children did not allow them to make full efforts and carry out oral hygiene well. Our research showed a statistically significant difference between the patients with type 1 diabetes mellitus and control group in accordance with periodontal indices. Children with diabetes mellitus had the highest values of periodontal indices. The inflammatory processes in the tissues of periodontium in patients with type 1 diabetes mellitus are expanded, so it is very important to recognize them and diagnose them as early as possible. Periodontal indices in patients of the youngest age subgroup, namely, both the group of patients with diabetes mellitus and the group of children without somatic pathologies were the lowest. The totality of data on periodontal indices in children with chronic catarrhal gingivitis and type 1 diabetes mellitus indicated an average degree of severity of gingivitis, namely, the papillary-marginal-alveolar index was 42.77 ± 1.31%, the gingival index was 1.81 ± 0.05 points. Protective mechanisms in young patients with type 1 diabetes mellitus are changed. Children with this endocrine illness suffer from swelling of the gums and have extreme gum bleeding along with the development of the main endocrinological disease compared to healthy patients of the same age. According to the results we obtained, we believe that screenings of the oral cavity and preventive programs should emphasize the importance of early diagnosis of gingivitis and periodontitis even during the milk and mixed bite period, particularly in children with type 1 diabetes mellitus. Conclusion. Children with type 1 diabetes mellitus had a worse state of oral hygiene than healthy children. Children with diabetes mellitus had gum bleeding both during the period of temporary bite, and during the period of mixed bite
Incorporating Collaborative Online International Learning (COIL) into Common Practices for Architects and Building Engineers
Authors: Gutiérrez-González Sara , Coello-Torres Claudia Elena , Cuenca-Romero Lourdes Alameda , Carpintero Verónica Calderón , Rodrigo Bravo Alba
Published: February 2023

Higher education institutions and educators must provide their students with the opportunity to have global, intercultural, and collaborative experiences that will enable them to solve specific problems in different socio-cultural contexts. Industry 4.0 provides a very suitable context in which to carry out these experiences from home, thus contributing to the wider goals of environmental sustainability and global availability. This work analyzes students’ experiences and engagement when involved in collaborative online international learning (COIL), aimed at establishing how pluricultural competence can be digitally developed in the field of architecture at university level. The experiment was carried out as part of the assessments for first year undergraduate students enrolled in a bachelor’s degree in architecture in Piura, Peru and postgraduate students enrolled in a master’s degree in inspection, rehabilitation, and energy efficiency in Burgos, Spain. Results show that the experience motivated participants, with 48% responding that they were very satisfied, 38% extremely satisfied, and 14% moderately satisfied. The study’s findings confirm that pluricultural competence among students can be enhanced by using virtual cooperation. The learning experience offered participants the chance to boost their confidence and communication skills and to take part in a new learning environment as well as to exchange knowledge with international peers, thereby preparing them to form part of a global environment.
Parents’ Contributions to Vietnamese English as a Foreign Language Students’ Perceptions of Learner Autonomy
Authors: Ho Nhu Bich , Dang Tin Tan , Nguyen Cang Trung
Published: February 2023

Learner autonomy has been consistently identified to foster independent learning over the last three decades, and its promoting practices have primarily been targeted by empirical investigations. However, only little attention has been paid to students’ perceptions and the specific social factors that can sustain the development of this capacity, particular in the case of young learners. To bridge this gap, the current study investigates if high school English foreign language (EFL) students’ perceptions of learner autonomy is mediated by their perceived parental supports. Employing a quantitative approach, this research distributed a Likert item questionnaire to 515 high school students who learn English as a foreign language to find out their perceptions of learner autonomy and its relation to the level of parental support that they perceive. The data analysis shows a positive correlation between the two. The more care that the students think they can receive from their parents, the greater appreciation of learner autonomy they express. This indicates the significant role of parents in fostering the development of learner autonomy and calls for further research on this complex relationship.
Conceptualising a Liquid Interculturality for Foreign Language Teaching: A Case Study of Higher Education Teachers in China
Authors: Lou Feier
Published: February 2023

Recent researchers and educators have suggested a renewed understanding for "culture" in order to transcend the essentialist perceptions that are deeply entrenched in intercultural education. This study adopted a critical, realistic liquid framework of interculturality to investigate how a group of foreign language teachers perceive and practise the content of culture and interculturality in a Chinese university. The study was conducted in a narrative inquiry style, in which interviews and journal entries were employed to collect data, and thematic and discourse analysis were combined to examine them. The data show that teachers’ understandings of cultures can be contradictory and manipulative, oscillating between simple and complex stances; despite some shortcomings, teachers are able to build a reflexivity in intercultural education classrooms, reflecting on issues related to diversity, equality and justice and taking actions in a socially responsible way. These results affirm the value of liquid interculturality as a framework for researchers to better examine teachers’ understandings in intercultural classrooms, and offer some feasible suggestions for educators to develop a critical awareness of cultural diversity and promote reflexive practices in the future.