Miracle-dz/UniFAR-FTUs huggingface dataset:
A salt or a co-crystal – when crystallization protocol matters

The problem of obtaining multi-component crystals as co-crystals (with neutral molecules) rather than as salts (with charged cations and anions) attracts much attention. This is not merely a scientific challenge, but is often important for issues related to intellectual property in the pharmaceutical industry. Until now, examples have been documented where control over co-crystal–salt state has been achieved by modifying either the chemical components (co-formers) or temperature. Serendipitously we recently obtained, for the first time, a co-crystal and a salt of the same chemical composition – β-alanine and DL-tartaric acid – crystallizing stochastically at the same temperature from the same solution (E. A. Losev and E. V. Boldyreva, Acta Crystallogr., Sect. C: Struct. Chem., 2018, 74, 177–185, 10.1107/S2053229617017909). Here we report the possibility of obtaining reproducibly crystals of either of the two forms, the stable co-crystal (II) or a metastable salt (III), depending on the crystallization protocol. These observations are rationalized in terms of control over nucleation and the nuclei growth of the two phases, Ostwald's rule of stages and “disappearing polymorphs”. We report the results of using slow evaporation, fast and slow anti-solvent crystallization, and co-grinding with a variable amount of added water, as well as of “slurry experiments”. The thermodynamically stable co-crystal (II) can be obtained as a pure phase through liquid-assisted grinding, and upon crystallization from solution if seeds of it are already present in solution. The metastable molecular salt (III) is formed as a pure phase upon “dry” co-grinding without any water added specially (although in a humid atmosphere), upon fast anti-solvent crystallization, or during slow anti-solvent crystallization experiments before any seeds of the co-crystal (II) become available. After the co-crystal (II) has been formed once, even introducing a seed of the molecular salt (III) does not help to crystallize the salt from solution. The salt (III) is thus a typical “disappearing polymorph”. For comparison, we describe the co-crystallization of DL-tartaric acid with other amino acids of the same homological series. This gives the same products under all of the tested crystallization conditions – salts for the larger γ- and α-aminobutyric acids (GABA (IV) and AABA (V), respectively), and a co-crystal for the smaller glycine (I). The findings shed light on the mechanism of the alternative precipitation of co-crystals or salts of zwitterionic compounds from their aqueous solutions.
Biofabrication of Copper Nanoparticles: A Next-generation Antibacterial Agent Against Wound-associated Pathogens

Objectives: Impaired wound healing is a major complication. A few factors such as blood glucose level, poor circulation, immune system deficiency, and infection are the root causes of impaired wound healing. The aim of the present study was to bio-synthesize copper nanoparticles with potential antibacterial activity against wound-associated pathogens. Materials and Methods: Copper nanoparticles were fabricated using the sol-gel method with the mixing of Syzigium cumini leaf extract in metal salt solution. The particles were then later characterized using UV spectroscopy, SEM, TEM, FTIR, and XRD, and evaluated for their antibacterial activity and its MIC against four wound-associated pathogens. Results: The results obtained from TEM, SEM, and XRD characterization showed that the particle size was below 100 nm and of spherical shape. FTIR analysis showed the possibility of various biomolecules, which have a role in capping and stabilizing copper nanoparticles. The particles synthesized showed antibacterial activity against four wound-associated pathogens (P. mirabilis, S. saprophyticus, S. pyogenes, and P. aeruginosa). Conclusion: The biosynthesized copper nanoparticles showed potent antimicrobial activity, thus the antibacterial activity of the synthesized copper nanoparticles could be used in several biomedical applications. Additionally, they can be exploited as a better therapeutic agent for treating infection seen in impaired diabetic wounds. The particles synthesized by the biological route are eco-friendly, less toxic, feasible, and cost effective.
Toward Uniform Nanofibers with a π-Conjugated Core: Optimizing the “Living” Crystallization-Driven Self-Assembly of Diblock Copolymers with a Poly(3-octylthiophene) Core-Forming Block

Crystalline poly(3-alkylthiophene) (P3AT) nanofibers are promising materials for a myriad of device applications, but nanofiber length control and colloidal stability are difficult to achieve. We report an in-depth study of the solution self-assembly of regioregular poly(3-octylthiophene)-b-poly(dimethylsiloxane) (P3OT-b-PDMS) diblock copolymers with a crystallizable π-conjugated core-forming block. Use of the “living” crystallization-driven self-assembly (CDSA) seeded-growth method in solvents selective for PDMS allowed access to relatively low length dispersity, colloidally stable P3OT-b-PDMS fiber-like micelles with a crystalline, tape-like P3OT core, a PDMS corona, and lengths up to ca. 600 nm under optimized conditions. Significantly, the presence of a small percentage of common solvent and the use of slightly elevated temperature (35 °C) were found to enhance the length control. Analogous studies for P3OT-b-PS (PS = polystyrene) suggest that solvent composition and temperature represent key paramete.
Fabrication and characterization of Zinc Oxide (ZnO) nanoparticle by sol-gel method

Currently, nanomaterial is an interestingfield of study. This is due to its chemical and physical properties that are superior to that of large-sized materials. One nanomaterial widely studied is zinc oxide (ZnO). In this study, a synthesis of ZnO nanoparticles made by Sol-Gel method was conducted. The process parameters used are variations in pH, in increasing order, of 7; 8; 9; 10; 11; and 12. There are two principal reactions to produce a compound oxide, namely hydrolysis and condensation. NaOH is an agent for the hydrolysis of (CH3COO)2 Zn resultingin Zn (OH)2. Subsequently, condensation produces ZnO. Calcination was carried out at a temperature of 80°C for 1 hour. The ccharacterization of the samples showed that the condition of pH 12 produced the best sample with a size of 73.8 nm and ZnO percentage of 100%. Although pH 7 produced a particle size of 1.3 nm, the percentage of ZnO formed was only 42.9%. The calcination process was performed to remove CH3COONa. However, the process can lead to aggregation of ZnO particles to each other, which increases the particle size.
In situ ion exchange synthesis of MoS2/g-C3N4 heterojunctions for highly efficient hydrogen production

Novel and advanced photocatalytic materials for water splitting are of huge interest due to the increasing global energy crisis. In this work, MoS2/g-C3N4 heterojunctions are prepared as high-performance photocatalysts for hydrogen evolution using solar energy. Benefiting from the elaborate ion exchange, uniformly dispersed MoS2 quantum dots with controllable size and a high loading amount grow in situ on the surface of g-C3N4 nanosheets through a simple hydrothermal process, and tight heterostructures are obtained at the interface between the two semiconductors. The quantization of MoS2 enhances its redox activity in water splitting, and the compact heterojunction facilitates the separation of photoinduced charge carriers, resulting in efficient photocatalytic H2 production at the MoS2/g-C3N4 heterojunction. This work highlights ion exchange as a facile and effective method for obtaining high efficiency MoS2/g-C3N4 heterojunction photocatalysts.
Out-of-distribution detection and generalization to enhance fairness in age prediction

Deep learning-based facial recognition systems have experienced increased media attention due to exhibiting unfair behavior. Large enterprises, such as IBM, shut down their facial recognition and age prediction systems as a consequence. Age prediction is an especially difficult application with the issue of fairness remaining an open research problem (e.g. predicting age for different ethnicity equally accurate). One of the main causes of unfair behavior in age prediction methods lies in the distribution and diversity of the training data. In this work, we present two novel approaches for dataset curation and data augmentation in order to increase fairness through distribution aware curation and increase diversity through distribution aware augmentation. To achieve this, we created an out-of-distribution technique which is used to select the data most relevant to the deep neural network's (DNN) task when balancing the data among age, ethnicity, and gender. Our approach shows promising results. Our best-trained DNN model outperformed all academic and industrial baselines in terms of fairness by up to 4.92 times. When it comes to generalization, the increase in diversity also enhanced the DNN's performance, outperforming state-of-the-art approaches of prior research on the Age Estimation Benchmark dataset AFAD by 30.40% and the Amazon AWS and Microsoft Azure public cloud systems by 31.88% and 10.95%, respectively.
Wood adhesive application of poly(hydroxyurethane)s synthesized with a dimethyl succinate-based amide backbone

Non-isocyanate poly(hydroxyurethane)s (PHUs) made by reacting bis(cyclic carbonate)s and amines are important alternatives to conventional polyurethanes. In this work, a series of PHUs was synthesized using a solvent-free, catalyst-free method from bis(2,3-dihydroxypropyl)ether dicarbonate and 1,3-diaminopropane using differing molar ratios of dimethyl succinate to change selected properties of each PHU. The obtained PHUs were characterized by FT-IR, 1H NMR and 13C NMR spectroscopy and their thermal properties and viscosities were determined. We report the use of the obtained PHUs as wood adhesives and the work of adhesion data determined using Owens–Wendt method. The mechanical properties (strength) of different PHU–wood joints were compared. It was found that the addition of dimethyl succinate increases the hydrophobicity of coatings by increasing the water contact angle and decreasing the polar component of the surface free energy of the PHU coatings. PHUs with urethane and amide backbones were stronger than those without.
Role of ykl-40 in cholangiocarcinoma and anti-tumor activity of piperlongumine on cholangiocarcinoma cells

IN THAI . I ABSTRACT IN ENGLISH . IIIIN ENGLISH . III ACKNOWLEDGEMENTS . V CONTENTS . VII LIST OF FIGURES . XIII LIST OF TABLES . XVI LIST OF ABBREVIATIONS . XVII
Larvicidal activity against Aedes aegypti of essential oil of Laurus nobilis leaves obtained at different seasons

Abstract Aedes aegypti is a mosquito and vector of dengue, chikungunya and Zika virus making it a serious global health problem. We aimed to evaluate the chemical composition of the essential oil (EO) of Laurus nobilis leaves obtained at different seasons and its A. aegypti larvicidal activity. The EO was obtained from fresh leaves by hydrodistillation. Larvicidal activity was determined by the larval immersion test. It was identified 37 EO chemical compounds and the major ones were 1,8-cineole and linalool. Seasonal variations affected EO larvicidal activity: spring LC50 was 0.41 mg/mL and LC99 0.77 mg/mL, autumn LC50 was 0.60 mg/mL and LC99 1.37 mg/mL, winter LC50 was 0.66 mg/mL and LC99 3.19 mg/mL and summer LC50 was 0.91 mg/mL and LC99 2.50 mg/mL. The EO extracted during spring showed the highest larvicidal activity on A. aegypti larvae. Our results present a new perspective of L. nobilis EO use as a larvicidal agent.
The effects of ozonated, chlorinated, celestite stone-treated, natural spring and pine resin-treated waters on performance, oxidative stress and carcass parameters in Japanese quail

This study was conducted to assess the effects of 5 types of water: Ozonated, Chlorinated, Celestite Stone-treated, Natural Spring Waters and Pin Resin-treated water on performance, oxidative stress and carcass parameters in Japanese quail. A total of 150, 3-day old mixed female-male quails were used into 5 groups of 30 birds for each water group; each group was divided into 3 replicate subgroups of 10 birds. The experiment was continued for 7 weeks and quail were fed one experimental diet, and the different water sources were given ad libitum during in the trial. Statistical differences among water sources were observed on pH and Electrical Conductivity and content of Ca, Mg, Cl and Total Bacteria. Live weight, daily live weight gain, water and feed intake were the highest in the drinkers of Natural Spring Water, while the lowest for drinkers of Resin-treated Water (p 0.05). As a result, the amount of total dissolved solids of water were the positive effect on live weight, feed consumption, water intake, feed conversion ratio and oxidative stress biomarkers.
Metal Oxide Nanoparticles Supported on Macro-Mesoporous Aluminosilicates for Catalytic Steam Gasification of Heavy Oil Fractions for On-Site Upgrading

Catalytic steam gasification of extra-heavy oil (EHO) fractions was studied using functionalized aluminosilicates, with NiO, MoO3, and/or CoO nanoparticles with the aim of evaluating the synergistic effect between active phase and the support in heavy oil on-site upgrading. Catalysts were characterized by chemical composition through X-ray Fluorescence, surface area, and pore size distribution through N2 adsorption/desorption, catalyst acidity by temperature programmed desorption (TPD), and metal dispersion by pulse H2 chemisorption. Batch adsorption experiments and catalytic steam gasification of adsorbed heavy fractions was carried out by thermogravimetric analysis and were performed with heavy oil model solutions of asphaltenes and resins (R–A) in toluene. Effective activation energy estimation was used to determine the catalytic effect of the catalyst in steam gasification of Colombian EHO. Additionally, R–A decomposition under inert atmosphere was conducted for the evaluation of oil components reactions with active phases and steam atmosphere. The presence of a bimetallic active phase Inc.reases the decomposition of the heavy compounds at low temperature by an increase in the aliphatic chains decomposition and the dissociation of heteroatoms bonds. Also, coke formation after steam gasification process is reduced by the application of the bimetallic catalyst yielding a conversion greater than 93%.
Structural and Functional Characterization of RNA-binding Site of Rev and Rev-Response-Element RNA Complex via All Atom Molecular Dynamics Simulations

Nuclear export of viral mRNAs, is an essential step in the HIV replication cycle. This role is played by a small regulatory protein of HIV-1 called Rev.The N-terminal region of Rev contains an arginine-rich sequence. The arginine-rich motif (ARM) is located between amino acids 38-50 and forms an alpha-helical secondary structure. Expression of the structural proteins of human immunodeficiency virus type 1 requires the direct interaction of multiple copies of the viral Rev protein with its highly structured RNA target sequence, the Rev Response element (RRE). The major viral proteins are not produced if this transport of RNA is stopped. Therefore, knowledge of Rev structure is essential for understanding of its cooperative binding to the RRE, for understanding the mechanism of HIV infection and for the development of antiviral drugs that interfere with Rev’s essential functions and for acknowledgment of good candidate drugs for treatment of AIDS. To understand how REV interact with RRE element of HIV-RNA and its formation of oligomeric complex it is better to characterize the domain wise structure of REV with regard in function of each domain. Due to lack of structural data on Rev no single compound is reported as inhibitor of REV expect antiviral drugs. Identification of a high-affinity RNA-binding site for the human immunodeficiency virus type 1 Rev Protein is much more important. The ARM is a highly specific sequence which allows for the multimerization of Rev and also binding of REV with RNA. Here we are first time exploring the structural characteristics of REV protein both in free form and in complex with RNA at domain function level especially explore the role of ARM motif in REV HIV-1 protein as RNA binding sites by molecular dynamics (MD) simulation and homology modeling studies. Results indicate that the arginine-rich motif (ARM) is crucial in stability of this complex. The residues ARG38, 39, 41, 43, 44, 48, 50, and ASN40 are most interacting with nucleobases of RRE in Crystal structure of Rev and Rev-response-element RNA complex. Our study plays a major role in elaboration of binding of RNA with REV and pave the way for further investigation for therapeutically agent for HIV.
EFFECTS OF TRANSIENT VARIATION OF SILAGE DRY MATTER CONCENTRATION ON LACTATING DAIRY COWS

ii Acknowledgements.iv Vita.v List of Tables.viii List of Figures.x Chapters: 1. Literature Review.1 2. Introduction.13 3. Materials and Methods.16 4. Results and Discussion.26 List of References.66 Appendix.75
The effects of El Niño–Southern Oscillation on the winter haze pollution of China

Abstract. It has been reported in previous studies that El Nino–Southern Oscillation (ENSO) influenced not only the summer monsoon, but also the winter monsoon over East Asia. This contains some clues that ENSO may affect the winter haze pollution of China, which has become a serious problem in recent decades, through influencing the winter climate of East Asia. In this work, we explored the effects of ENSO on the winter (from December to February) haze pollution of China statistically and numerically. Statistical results revealed that the haze days of southern China tended to be fewer (more) than normal in El Nino (La Nina) winter, whereas the relationships between the winter haze days of northern and eastern China and ENSO were not significant. Results from numerical simulations also showed that ENSO influenced the winter atmospheric anthropogenic aerosol content over southern China more obviously than it did over northern and eastern China. Under the emission level of aerosols for the year 2010, winter atmospheric anthropogenic aerosol content over southern China was generally greater (less) than normal in El Nino (La Nina) winter. This was because the transport of aerosols from South and Southeast Asia to southern China was enhanced (weakened), which masked the better (worse) scavenging conditions for aerosols in El Nino (La Nina) winter. The frequency distribution of the simulated daily surface concentrations of aerosols over southern China indicated that the region tended to have fewer clean and moderate (heavy) haze days, but more heavy (moderate) haze days in El Nino (La Nina) winter.
Global Wheat Market Dynamics: What Is the Role of the EU and the Black Sea Wheat Exporters?

Over the last two decades, three countries in the Black Sea Region—Russia, Ukraine, and Kazakhstan—became global leaders in grain production and trade, and replaced the USA and France as the most previous largest wheat exporting countries. In this study we investigate world wheat price linkages and identify the current “price leaders” of the global wheat market. This empirical analysis is focused on the price relationships between eight of the largest wheat exporting countries and uses a cointegration framework and a vector error-correction model. The results show that, regarding price formation on the world wheat market, the French price is more important for transmitting price signals to other wheat export markets compared to the USA. Furthermore, our results indicate that, despite being leaders in wheat export volumes, the Black Sea wheat prices in Russia and Ukraine adjust to price changes in France, the USA, and Canada. Albeit unrealistic in the short run, the creation of the futures market in the Black Sea region might significantly improve the participation of Black Sea markets in price formation of the global wheat market.
Modification of solar driven TiO2 photocatalyst via doped and co doped methods for degradation of methylene blue / ‘Aizat Azhari Mohd Yatim

The presence of vanadium (V) and nitrogen (N) in titanium dioxide (TiO2) nanoparticles enhanced its photocatalytic activity against degradation methylene blue (MB). Vanadium nitrogen co-doped TiO2 (VN co-doped TiO2) photocatalyst is synthesised by the modified sol–gel method. The corresponding samples for V doped TiO2 (0.006 %, 0.125 %, 0.250 %, 0.500 %, 1.000 %) were labelled as V1 doped TiO2, V2 doped TiO2, V3 doped TiO2, V4 doped TiO2, and V5 doped TiO2 while for N doped TiO2 (0.100 %, 0.250 %, 0.500 %, 0.750 %, 1.000 %) were labelled as N1 doped TiO2, N2 doped TiO2, N3 doped TiO2, N4 doped TiO2, and N5 doped TiO2. The subsequent photocatalysts were characterised using X-ray Diffraction (XRD), Brunauer-Emmet-Teller (BET), Raman Spectroscopy, UV–Vis Diffuse Reflectance Spectroscopy (DRS), Field Emission Scanning Electron Microscope (FESEM), Energy Dispersive X-ray (EDX) and X-ray Photoelectron Spectroscopy (XPS). The VN co-doped TiO2 photocatalyst reported a narrower band gap (2.65 eV) compared to a single-doped V doped TiO2 (2.89 eV), N doped TiO2 (2.87 eV), and undoped TiO2 (3.18 eV). Moreover, VN co-doped TiO2 photocatalyst also demonstrated superior photocatalytic activity for the degradation of MB compared to the undoped and single-doped TiO2 with almost 99 % of MB degradation in 120 minutes. The incorporation of V and N in the TiO2 lattice resulted in isolated energy levels near the valence and conduction bands, which considerably narrowed the band gap. Furthermore, the recombination between photogenerated charges was reduced due to the low concentrations of dopants, since these energy levels can also trap photoexcited holes and electrons. The synergistic effects between V and N in TiO2 increased the photocatalytic activity of VN co-doped TiO2 nanoparticles.
INVESTORS HERDING BEHAVIOR AND PANDEMIC-RISK RELATED IN THE GCC STOCK MARKETS

The decline in global markets and oil prices on the rear of coronavirus (COVID 19) spread caused a decrease in the indices of all Gulf Cooperation Council (GCC) securities exchanges. Therefore, the question that arises is the extent, if any, to which the pandemic-risk related has influenced the investors herding behavior in the GCC stock markets, but given the inherent difficulty of measuring investors herding behavior, it is clearly going to be difficult to obtain conclusive answers to this question. The study was undertaken in two stages, first, it was felt necessary to obtain a broad overview of the effect of the pandemic related to the risk of COVID-19 on investors' herding in the GCC. This was achieved by analyzing secondary data (i.e. daily historic prices of five GCC country market indices). In analyzing the secondary data, the study follows Christie and Huang (1995) and employs the cross-sectional standard deviation (CSSD) of returns to detect investors' herding behavior. Second, in an attempt to obtain a more precise understanding of the impact of pandemic related risk, a questionnaire survey was distributed and collected from 318 investors from the GCC stock markets. A confirmatory factor analysis (CFA) was also used as the primary analysis between the two variables: i.e. expectations of pandemic risk and herding behavior. The findings reveal that expectations of pandemic risk have a significant positive impact on the herding behavior in the GCC stock markets during the coronavirus crisis in the first quarter of 2020. Finally, the results of this study are robust to a range of model specifications.