Nondestructive Prediction of Isoflavones and Oligosaccharides in Intact Soybean Seed Using Fourier Transform Near-Infrared (FT-NIR) and Fourier Transform Infrared (FT-IR) Spectroscopic Techniques

The demand for rapid and nondestructive methods to determine chemical components in food and agricultural products is proliferating due to being beneficial for screening food quality. This research investigates the feasibility of Fourier transform near-infrared (FT-NIR) and Fourier transform infrared spectroscopy (FT-IR) to predict total as well as an individual type of isoflavones and oligosaccharides using intact soybean samples. A partial least square regression method was performed to develop models based on the spectral data of 310 soybean samples, which were synchronized to the reference values evaluated using a conventional assay. Furthermore, the obtained models were tested using soybean varieties not initially involved in the model construction. As a result, the best prediction models of FT-NIR were allowed to predict total isoflavones and oligosaccharides using intact seeds with acceptable performance (R2p: 0.80 and 0.72), which were slightly better than the model obtained based on FT-IR data (R2p: 0.73 and 0.70). The results also demonstrate the possibility of using FT-NIR to predict individual types of evaluated components, denoted by acceptable performance values of prediction model (R2p) of over 0.70. In addition, the result of the testing model proved the model’s performance by obtaining a similar R2 and error to the calibration model.

In-Depth Analysis of Physicochemical Properties of Particulate Matter (PM10, PM2.5 and PM1) and Its Characterization through FTIR, XRD and SEM–EDX Techniques in the Foothills of the Hindu Kush Region of Northern Pakistan

The current study investigates the variation and physicochemical properties of ambient particulate matter (PM) in the very important location which lies in the foothills of the Hindu Kush ranges in northern Pakistan. This work investigates the mass concentration, mineral content, elemental composition and morphology of PM in three size fractions, i.e., PM1, PM2.5 and PM10, during the year of 2019. The collected samples were characterized by microscopic and spectroscopic techniques like Fourier transform infrared spectroscopy, X-ray diffraction spectroscopy and scanning electron microscopy (SEM) coupled with energy-dispersive X-ray (EDX) spectroscopy. During the study period, the average temperature, relative humidity, rainfall and wind speed were found to be 17.9 °C, 65.83%, 73.75 mm and 0.23 m/s, respectively. The results showed that the 24 h average mass concentration of PM10, PM2.5 and PM1 were 64 µgm−3, 43.9 µgm−3 and 22.4 µgm−3, respectively. The 24 h concentration of both PM10 and PM2.5 were 1.42 and 2.92 times greater, respectively, than the WHO limits. This study confirms the presence of minerals such as wollastonite, ammonium sulphate, wustite, illite, kaolinite, augite, crocidolite, calcite, calcium aluminosilicate, hematite, copper sulphate, dolomite, quartz, vaterite, calcium iron oxide, muscovite, gypsum and vermiculite. On the basis of FESEM-EDX analysis, 14 elements (O, C, Al, Si, Mg, Na, K, Ca, Fe, N, Mo, B, S and Cl) and six groups of PM (carbonaceous (45%), sulfate (13%), bioaerosols (8%), aluminosilicates (19%), quartz (10%) and nitrate (3%)) were identified.

Microscopic and spectroscopic bioassociation study of uranium(VI) with an archaeal Halobacterium isolate

The safe disposal of high-level radioactive waste in a deep geological repository is a huge social and technical challenge. So far, one of the less considered factors needed for a long-term risk assessment, is the impact of microorganisms occurring in the different host rocks. Even under the harsh conditions of salt formations different bacterial and archaeal species were found, e. g. Halobacterium sp. GP5 1–1, which has been isolated from a German rock salt sample. The interactions of this archaeon with uranium(VI), one of the radionuclides of major concern for the long-term storage of high-level radioactive waste, were investigated. Different spectroscopic techniques, as well as microscopy, were used to examine the occurring mechanisms on a molecular level leading to a more profound process understanding. Batch experiments with different uranium(VI) concentrations showed that the interaction is not only a simple, but a more complex combination of different processes. With the help of in situ attenuated total reflection Fourier-transform infrared spectroscopy the association of uranium(VI) onto carboxylate groups was verified. In addition, time-resolved laser-induced luminescence spectroscopy revealed the formation of phosphate and carboxylate species within the cell pellets as a function of the uranium(VI) concentration and incubation time. The association behavior differs from another very closely related halophilic archaeon, especially with regard to uranium(VI) concentrations. This clearly demonstrates the importance of studying the interactions of different, at first sight very similar, microorganisms with uranium(VI). This work provides new insights into the microbe-uranium(VI) interactions at highly saline conditions relevant to the long-term storage of radioactive waste in rock salt.

Potential COVID-19 Drug Candidates Based on Diazinyl-Thiazol-Imine Moieties: Synthesis and Greener Pastures Biological Study

A novel series of 1-aryl-N-[4-phenyl-5-(arylazo)thiazol-2-yl)methanimines has been synthesized via the condensation of 2-amino-4-phenyl-5-arylazothiazole with various aromatic aldehydes. The synthesized imines were characterized by spectroscopic techniques, namely 1H and 13C NMR, FTIR, MS, and Elemental Analysis. A molecular comparative docking study for 3a–f was calculated, with reference to two approved drugs, Molnupiravir and Remdesivir, using 7BQY (Mpro; PDB code 7BQY; resolution: 1.7 A°) under identical conditions. The binding scores against 7BQY were in the range of −7.7 to −8.7 kcal/mol for 3a–f. The high scores of the compounds indicated an enhanced binding affinity of the molecules to the receptor. This is due to the hydrophobic interactions and multi-hydrogen bonds between 3a–f ligands and the receptor’s active amino acid residues. The main aim of using in silco molecular docking was to rank 3a–f with respect to the approved drugs, Molnupiravir and Remdesivir, using free energy methods as greener pastures. A further interesting comparison presented the laydown of the ligands before and after molecular docking. These results and other supporting statistical analyses suggested that ligands 3a–f deserve further investigation in the context of potential therapeutic agents for COVID-19. Free-cost, PASS, SwissADME, and Way2drug were used in this research paper to determine the possible biological activities and cytotoxicity of 3a–f.

Cyclopentadienyl coordination induces unexpected ionic Am−N bonding in an americium bipyridyl complex

Variations in bonding between trivalent lanthanides and actinides is critical for reprocessing spent nuclear fuel. The ability to tune bonding and the coordination environment in these trivalent systems is a key factor in identifying a solution for separating lanthanides and actinides. Coordination of 4,4′−bipyridine (4,4′−bpy) and trimethylsilylcyclopentadienide (Cp′) to americium introduces unexpectedly ionic Am−N bonding character and unique spectroscopic properties. Here we report the structural characterization of (Cp′3Am)2(μ − 4,4′−bpy) and its lanthanide analogue, (Cp′3Nd)2(μ − 4,4′−bpy), by single-crystal X-ray diffraction. Spectroscopic techniques in both solid and solution phase are performed in conjunction with theoretical calculations to probe the effects the unique coordination environment has on the electronic structure.

Synthesis, spectral characterization and biological activities of Ag(I), Pt(IV) and Au(III) complexes with novel azo dye ligand (N,N,O) derived from 2-amino-6-methoxy benzothiazole

The novel ligand 2-[2'-(6-methoxybenzothiazolyl)azo]-3,5-dimethyl benzoic acid (6-MBTAMB), derived from 2-amino-6-methoxy benzothiazole, has been used to synthesize a series of new metal complexes of Ag(I), Pt(IV) and Au(III). The metal complexes were characterized by elemental analyses (CHNS), molar conductivity, crystal structure (XRD), spectroscopic techniques: FT-IR, 1H NMR, 13C NMR, UV-Vis, mass spectra, thermal analysis (TG-DTA), FE-SEM and magnetic properties. Results confirmed that the azo dye ligand behaves a tridentate and coordinates to the metal ion via nitrogen atom of azomethine group of heterocyclic benzothiazole ring, nitrogen atom of the azo group which is the farthest of the benzothiazole molecule and carboxylic oxygen. Antimicrobial properties of all newly synthesized azo compounds are also demonstrated against bacterial pathogenic organisms and fungi. These complexes are more effective against bacteria and less effective against fungi compared to standard antibacterial drugs (Novobiocin) and antifungal drugs (Cycloheximide). By using the DPPH (2,2-diphenyl-1-picrylhydrazyl) radical scavenging test, it was discovered that the complexes had good antioxidant properties. In addition, the (6-MBTAMB) and metal complexes were docked with the crystal structure of FGF Receptor 2 (FGFR2) kinase domain harboring the pathogenic gain of function K659E mutation identified in endometrial cancer using the Molecular Operating Environment module (MOE). In vitro studies on human endometrial cancer cell lines (MFE-296) as well as healthy human umbilical vein endothelial cells (HUVEC) show uptake of the intact compounds by the cancer cells and increased activity against the cancer cells.

Synthesis, Antibacterial, Thrombolytic and Cytotoxic Evaluation of Substituted and Un-substituted Selenium-n-heterocyclic Carbene Adducts

N-heterocyclic carbene salts bearing alkyl substituents (1-8) and their selenium N-heterocyclic carbene adducts (9-12) were synthesized and characterized by elemental analysis, FT-IR, NMR (1HNMR, 13CNMR) spectroscopic techniques. All the adducts were found to be stable in air and moisture at room temperature. Compounds (5-12) were evaluated against Bacillus subtilis Macrococcus brunensis and Bacillus cereus in vitro. The biological assay revealed that antibacterial activity of Selenium-N-heterocyclic carbene adducts are comparatively better than the salts. MIC and inhibition zone values showed that Bacillus subtilis is more active to selenium adducts (9-12) than Macrococcus brunensis and Bacillus cereus whereas opposite in the salts (5-8). In vitro studies of hemolysis and thrombolysis demonstrated that the synthesized compounds are innocuous for pre-clinical trials to mouse blood.

Digalloyl Glycoside: A Potential Inhibitor of Trypanosomal PFK from Euphorbia abyssinica J.F. Gmel

Human African trypanosomiasis is an endemic infectious disease caused by Trypanosoma brucei via the bite of tsetse-fly. Most of the drugs used for the treatment, e.g., Suramin, have shown several problems, including the high level of toxicity. Accordingly, the discovery of anti-trypanosomal drugs from natural sources has become an urgent requirement. In our previous study on the anti-trypanosomal potential of Euphorbia species, Euphorbia abyssinica displayed significant anti-trypanosomal activity. Therefore, a phytochemical investigation of the methanolic extract of E. abyssinica was carried out. Twelve compounds, including two triterpenes (1, 2); one sterol-glucoside (4); three ellagic acid derivatives (3, 9, 11); three gallic acid derivatives (5, 6, 10); and three flavonoids (7, 8, 12), were isolated. The structures of isolated compounds were determined through different spectroscopic techniques. Compound (10) was obtained for the first time from genus Euphorbia while all other compounds except compound (4), were firstly reported in E. abyssinica. Consequently, an in silico study was used to estimate the anti-trypanosomal activity of the isolated compounds. Several compounds displayed interesting activity where 1,6-di-O-galloyl-d-glucose (10) appeared as the most potent inhibitor of trypanosomal phosphofructokinase (PFK). Moreover, molecular dynamics (MD) simulations and ADMET calculations were performed for 1,6-di-O-galloyl-d-glucose. In conclusion, 1,6-di-O-galloyl-d-glucose revealed high binding free energy as well as desirable molecular dynamics and pharmacokinetic properties; therefore, it could be suggested for further in vitro and in vivo studies for trypanosomiasis.

Photocatalytic degradation of tetracycline in aqueous systems under visible light irridiation using needle-like SnO2 nanoparticles anchored on exfoliated g-C3N4

Background Pharmaceuticals is one of the groups of contaminants of emerging concern that are resistant to decomposition or removal by most of the existing water and wastewater treatment procedures, hence the need to develop techniques to facilitate the removals of this group of organic contaminants from water systems. In this study, needle-like SnO2 nanoparticles was synthesised and loaded on exfoliated g-C3N4 nanosheet through a hydrothermal method, for use as sensitive visible light induce-photocatalyst for the decomposition of tetracycline in aqueous systems. The synthesised composites was characterized and analysed for the nature of the heterojunction between the SnO2 nanoparticle and g-C3N4 nanosheet using microscopic and spectroscopic techniques. Results The composites were of improved surface properties and enhanced visible-light absorption. The synthesised SnO2/g-C3N4 nanocomposites with various amounts of SnO2 (10–50 mg), employed in the degradation of tetracycline under visible light irradiation, were of good degradation efficiency. The degradation efficiencies of tetracycline by 1 wt.%, 2 wt.%, 3 wt.% and 5 wt.% SnO2/g-C3N4 photocatalyst were 81.54%, 90.57%, 95.90% and 92.15% as compared to g-C3N4 and SnO2 with 40.92% and 51.32% degradation efficiencies. The synergistic interaction between the needle-like SnO2 and exfoliated g-C3N4 nanosheet promoted the separation of photogenerated electron holes pairs, which enhanced their migration rate between SnO2 and g-C3N4 heterojunction, thereby facilitating the degradation of tetracycline. The ·O2− was noted to be the major reactive species in the photocatalytic of the 3 wt.% SnO2/g-C3N4 nanocomposite. Conclusion The fabricated SnO2 nanoparticles anchored on exfoliated g-C3N4 showed good performance for the decomposition of tetracycline in water, with possible application on other pharmaceuticals having same moiety (similar chemical structures).

Size compatibility and concentration dependent supramolecular host–guest interactions at interfaces

The quantification of supramolecular host–guest interactions is important for finely modulating supramolecular systems. Previously, most host–guest interactions quantified using force spectroscopic techniques have been reported in force units. However, accurately evaluating the adhesion energies of host–guest pairs remains challenging. Herein, using a surface forces apparatus, we directly quantify the interaction energies between cyclodextrin (CD)-modified surfaces and ditopic adamantane (DAd) molecules in water as a function of the DAd concentration and the CD cavity size. The adhesion energy of the β-CD–DAd complex drastically increased with increasing DAd concentration and reached saturation. Moreover, the molecular adhesion energy of a single host–guest inclusion complex was evaluated to be ~9.51 kBT. This approach has potential for quantifying fundamental information toward furthering the understanding of supramolecular chemistry and its applications, such as molecular actuators, underwater adhesives, and biosensors, which require precise tuning of specific host–guest interactions.