Chemical Studies Research Articles

Chemical composition of leaf essential oil of Schinopsis lorentzii and its inhibitory effects against key enzymes relevant to type-2 diabetes: an emphasis on GC-MS chemical profiling and molecular docking studies

Schinopsis lorentzii (Griseb.) Engler is an aromatic plant belonging to Anacardiaceae family, and grown in Argentina, Paraguay, Brazil, and Bolivia. It is a rich source of essential oils and tannins as well as commercially available as vegetable-processed leather tanning and antiparasitic agent. This study was designed to explore the chemical composition of essential oil isolated from S. lorentzii leaves and elaborate on their significance as natural anti-diabetic, combined with molecular-docking studies. The leaf oil was chemically analysed using gas chromatography-mass spectrometry (GC-MS) method and investigated for inhibitory effects against α-amylase and α-glucosidase. Molecular-modelling study via Molecular Operating Environment-Docking (MOE-Dock) program was used to evaluate binding interactions of major components with the above-mentioned targets. The GC-MS analysis of the leaf oil revealed the predominance of β-caryophyllene (21.63±0.36%), γ-terpinene (13.53±0.74%), α-pinene (13.38±0.65%), and terpinen-4-ol (12.55±1.56%). The tested oil expressed a remarkable inhibitory effect against α-amylase with IC50 value of 2.27±0.19 μg/mL, comparable to acarbose (IC50 = 0.52±0.18 μg/mL) used as standard drug. Similarly, it significantly inhibited α-glucosidase (IC50 = 0.84±0.03 μg/mL), compared to acarbose (IC50 = 0.38±0.02μg/mL). The in-silico molecular docking study revealed favorable binding affinities of β-caryophyllene, terpinen-4-ol and sabinene with variable degrees with α-amylase and α-glucosidase. Thus, this study demonstrated valuable scientific data on the leaf oil of S. lorentzii as a potential candidate for the development of natural antidiabetic formulations.

Rapid assessment of the main economic value indicators in lupine flour samples using infrared spectroscopy

Background. A calibration model has been developed for rapid assessment of economic value indicators (protein, oil, and quinolizidine alkaloid contents) in the seeds of narrowleaf lupine accessions from VIR using near-infrared spectroscopy, with the help of which it is possible to decide on the further use of the accessions.Materials and methods. Biochemical quality indicators (protein, oil, and quinolizidine alkaloid content) were studied in the seeds of narrowleaf lupine (Lupinus angustifolius L.) grown in 2019 in the northwest of Russia. Calibration models for measuring protein, oil and alkaloids in lupine seeds (62 accessions) were developed using a MATRIX-I IR analyzer (Bruker Optics, Germany). To construct calibration models, we used the values obtained by chemical analysis methods accepted at VIR. The oil content in lupine seeds was assessed by the defatted dry residue technique in Soxhlet extractors, protein by the Kjeldahl method, and quinolizidine alkaloids by gas chromatography coupled with mass spectrometry. All indicators were recalculated on the dry-weight basis.Results and conclusion. Statistical significance of the developed models was verified according to the results of measuring the content of protein, oil and alkaloids in the seeds of the test batch. The protein and oil content data obtained using a calibration curve did not differ significantly from the results of chemical studies, in contrast to alkaloid indicators. Consequently, the developed calibration model for the MATRIX-I IR analyzer can be used for rapid assessment of protein and oil content in narrowleaf lupine flour samples, thus accelerating the process of obtaining data on the main economic value indicators. The analysis does not require reagents and is safe.

ИЗУЧЕНИЕ МАКРО- И МИКРОЭЛЕМЕНТНОГО СОСТАВА РОТОВОЙ ЖИДКОСТИ ПРИ ПРОВЕДЕНИИ ПРОФЕССИОНАЛЬНОГО ОТБЕЛИВАНИЯ ЗУБОВ

Aesthetic dentistry is one of the up-to-date trends in dentistry. There are a lot of methods targeted at eliminating discoloration, including teeth whitening. The dentist’s task is to choose the optimal whitening system. Patients, especially those who work in hazardous industries, are also interested in getting a snowwhite smile. The authors have conducted a comparative assessment of the effectiveness of a chemical activation system with a 37% concentration of hydrogen peroxide (USA) with a chemical activation system with a 35% concentration of carbamide peroxide (Russia). Changes in the chemical composition of oral fluid were revealed after the professional whitening procedure. The subject of the study is the chemical composition of oral fluid. The goal is to study the chemical composition of oral fluid during teeth whitening procedures. Methodology. The studies were carried out on the basis of the Department of Therapeutic Dentistry of the Federal State Budgetary Educational Institution of Higher Education “Privolzhsky Research Medical University” of the Ministry of Health of Russia, Autonomous Non-Profit Organization “Center for Biotic Medicine” of Dr. A.V. Skalny, State budgetary institution of the Ryazan region “Dental Clinic No. 1” (Ryazan). The study involved 50 patients of both sexes from 23 to 45 years old, who were employees of an aircraft repair plant in Ryazan. Patients were divided into two groups. A chemical study of oral fluid was performed for 50 people before teeth whitening and for 15 people, in the control group, after teeth whitening. Results. Determined macro- and micro elements differed in quantitative content between the studied groups. Comparing the obtained data of the concentration of elements in saliva with the results of the work of other researchers, we can conclude that there is a scattering in the results according to the literature, possibly due to the different “microelement” status of the regions in which the sample donors live. Conclusions. The results of the study demonstrate that both whitening systems have a pronounced effect on the chemical composition of the oral fluid, while the system based on 37% hydrogen peroxide led to a greater degree of normalization of the level of chemical elements in the oral fluid.

Overcoming Language Barrier for Scientific Studies via Unsupervised Literature Learning: Case Study on Solar Cell Materials Prediction

Data‐driven materials and chemical studies have been predominantly confined to English‐language databases, posing challenges for researchers in non‐English‐speaking regions to access and comprehend literature and derive scientific insights. Herein, a machine learning approach designed for information extraction and knowledge acquisition in the materials and chemical science realm from non‐English literature databases, requiring minimal human intervention, is presented. The efficacy of language model through a case study centered on the prediction of solar cell materials using Chinese‐language sources is studied. The unsupervised learning model effectively extracts crucial latent chemical and materials data from non‐English literature resources. Subsequently, the language model successfully identifies existing solar cell materials and forecasts potential candidates from this non‐English corpus. To further validate the suitability of the proposed solar cell material candidates, we conduct ab initio density functional theory calculations to evaluate their structural and optoelectronic properties. The results validate both the efficacy of our language model and the predictability of our approach. This study represents a stride toward comprehensive data‐driven machine learning for materials and chemical predictions, transcending the limitations of English literature. Furthermore, it offers a solution to aid researchers in non‐English‐speaking regions in overcoming language barriers and accessing scientific discoveries.

Study of Surface Chemistry, Temperature and Strain Rate on the Tensile Properties of Monolayer Graphene Oxide

The mechanical properties of graphene oxide (GO) during tensile fracture were studied using molecular dynamics methods, and the influence of hydroxyl and epoxy groups on the mechanical properties of GO was explored. In addition, the changes in mechanical properties of GO under different temperatures and strain rates were studied to gain a deeper understanding of its mechanical behavior. The results indicate that hydroxyl and epoxy groups have a significant influence on the elastic modulus, ultimate stress, and ultimate strain of GO. The presence of hydroxyl and epoxy groups can alter the molecular structure of GO, thereby affecting its ultimate stress and strain. When the number of hydroxyl groups is 16 and the number of epoxy groups is 20, the ultimate stress decreases by about 31% and the elastic modulus decreases by about 20%. The variation of elastic modulus, ultimate stress, and ultimate strain of GO with temperature was studied at three temperatures: 300[Formula: see text]K, 500[Formula: see text]K, and 800[Formula: see text]K. As the temperature increases, the amplitude of atomic vibration increases and internal defects and cracks in GO continue to form and expand. At the same time, its coefficient of thermal expansion also increases, causing deformation and loosening of the crystal structure, resulting in a decrease of about 10% in the ultimate stress of GO, and a slight decrease in the ultimate strain and elastic modulus. Finally, the influence of different strain rates on the mechanical properties of GO was studied. As the strain rate increases, the intermolecular interactions within GO are rapidly altered, and the previously loose structure gradually becomes tightly ordered, resulting in an increasing trend in the elastic modulus, ultimate stress, and ultimate strain of GO.

High performance of SrCo1-xZrxO3-δ perovskite cathodes for IT-SOFCs

Stabilization of a tetragonal perovskite structure in the SrCoO3-δ system at room temperature has been achieved through wet chemical techniques, and it has been successfully tested in Solid Oxide Fuel Cells (SOFCs). Chemical substitutions at the Co position were carried out by introducing different amounts of zirconium (SrCo1-xZrxO3−δ; x = 0.05, 0.08 and 0.11) to destabilize the columns of CoO6 octahedra sharing faces in the competitive 2H-hexagonal phase. The crystal structure was studied by X-ray diffraction (XRD) and neutron powder diffraction (NPD) at 25 °C and correlated with mechanical and electrical properties. Chemical compatibility studies between the samples and the La0.8Sr0.2Ga0.83Mg0.17O3-δ (LSGM) electrolyte revealed not interaction at high temperatures. Dilatometric analysis measurements showed a compatible thermal expansion with the LSGM electrolyte over the entire temperature range, demonstrating good mechanical compatibility. Furthermore, the relatively high conductivity values (∼83 S cm-1 at 850 °C) indicated their suitability as cathodes in SOFCs. Finally, test cells prepared with an electrolyte (LSGM) supported configuration provided a maximum output power exceeding 600 mW/cm2 using pure H2 as fuel at 850 °C. Importantly, the performance of the cathode materials did not degrade after extended operation at this temperature.

Pathways for macrophage uptake of cell-free circular RNAs

Circular RNAs (circRNAs) are stable RNAs present in cell-free RNA, which may comprise cellular debris and pathogen genomes. Here, we investigate the phenomenon and mechanism of cellular uptake and intracellular fate of exogenous circRNAs. Human myeloid cells and B cells selectively internalize extracellular circRNAs. Macrophage uptake of circRNA is rapid, energy dependent, and saturable. CircRNA uptake can lead to translation of encoded sequences and antigen presentation. The route of internalization influences immune activation after circRNA uptake, with distinct gene expression programs depending on the route of RNA delivery. Genome-scale CRISPR screens and chemical inhibitor studies nominate macrophage scavenger receptor MSR1, Toll-like receptors, and mTOR signaling as key regulators of receptor-mediated phagocytosis of circRNAs, a dominant pathway to internalize circRNAs in parallel to macropinocytosis. These results suggest that cell-free circRNA serves as an "eat me" signal and danger-associated molecular pattern, indicating orderly pathways of recognition and disposal.

An eco-friendly and facile method for oil-water separation using the bio-Zn oxide-based superhydrophobic membrane.

This manuscript presents a novel approach for developing an environmentally friendly and effective oil-water separation membrane. Achieving a superhydrophobic (SH) coating on textile fabric (TF) involved a two-step process. Initially, the surface roughness was enhanced by applying bio-zinc oxide (ZnO) nanoparticles obtained from Thymbra spicata L. Subsequently, the roughened surface was modified with stearic acid, a material known for its low surface energy. The bio-ZnO nanoparticles exhibit a circular morphology with an average size of 21 nm. The coating demonstrated remarkable mechanical stability, maintaining SH properties even after an abrasion length of 300 mm. Chemical stability studies revealed that the prepared membrane retained SH properties within a pH range of 5-11, which ensures robust performance. Absorption capacity measurements showcased different capacities for n-hexane (Hex), corn oil (C.O), and silicone oil (S.O), with consistent performance over 10 absorption-desorption cycles. High oil-water separation efficiencies were achieved for hexane, C.O, and S.O, emphasizing the coating's versatility. Flux rate measurements demonstrated that oil passed through the membrane efficiently, with the highest flux observed for Hex. The prepared SH membrane has superior mechanical and chemical stability and high separation efficiencies, which positions it as a promising candidate for diverse industrial applications.

Catalysis driven by an amyloid–substrate complex

Amine modification through nucleophilic attack of the amine functionality is a very common chemical transformation. Under biorelevant conditions using acidic-to-neutral pH buffer, however, the nucleophilic reaction of alkyl amines (pKa ≈ 10) is not facile due to the generation of ammonium ions lacking nucleophilicity. Here, we disclose a unique molecular transformation system, catalysis driven by amyloid-substrate complex (CASL), that promotes amine modifications in acidic buffer. Ammonium ions attached to molecules with amyloid-binding capability were activated through deprotonation due to the close proximity to the amyloid catalyst formed by Ac-Asn-Phe-Gly-Ala-Ile-Leu-NH2 (NL6), derived from islet amyloid polypeptide (IAPP). Under the CASL conditions, alkyl amines underwent various modifications, i.e., acylation, arylation, cyclization, and alkylation, in acidic buffer. Crystallographic analysis and chemical modification studies of the amyloid catalysts suggested that the carbonyl oxygen of the Phe-Gly amide bond of NL6 plays a key role in activating the substrate amine by forming a hydrogen bond. Using CASL, selective conversion of substrates possessing equivalently reactive amine functionalities was achieved in catalytic reactions using amyloids. CASL provides a unique method for applying nucleophilic conversion reactions of amines in diverse fields of chemistry and biology.

Phytochemical profiling, antidiabetic, antiobesity, and antibacterial activities of Cometes abyssinica

This study aims to complete my chemical and biological studies on Cometes abyssinica (CA). The chemical profile was reported by LC-ESI-TOF-MS and GC-MS analyses. Antidiabetic (α-Glucosidase and a-amylase inhibitory activity assay), antiobesity (Lipase inhibitory activity assay), and antibacterial activity (agar well diffusion assay) were determined. The GC-MS analysis led to the identification of 27 hydrocarbons representing 93.4% of the total hydrocarbon content in hexane extract. 11-Octadecenoic acid, methyl ester (28.07%), citronellol (9.31%), hexadecanoic acid, methyl ester (7.64%), phytol (5.93%), and 10-epi-γ-eudesmol (4.91%) were the major components. The LC-ESI-TOF-MS analyses of aqueous-methanolic extract led to the identification of 99 secondary metabolites including phenolics, flavonoids, alkaloids, and vitamins. The percentages of inhibition of the n-hexane, chloroform, ethyl acetate, and methanol extracts of CA were evaluated against α-glucosidase, α-amylase, and pancreatic lipase enzymes at different concentrations. Hexane extract showed the most powerful α-glucosidase and α-amylase inhibitory activity with IC50 value of 0.22 and 0.27 mg/ml comparing with acarbose (IC50 0.43 and 0.38), respectively. Among all CA extracts, only ethyl acetate extract revealed potent antiobesity as a lipase inhibitory activity with IC50 value of 0.079 mg/ml comparing with orlistat (IC50 0.11 mg/ml). CA extracts showed mild-weak antibacterial effect against Pseudomonas aeruginosa and Bacillus cereus. KEY WORDS: Cometes abyssinica, Chemical constituents, α-Amylase inhibitors, α-Glucosidase inhibitors, Lipase inhibitors Bull. Chem. Soc. Ethiop. 2024, 38(4), 1051-1067. DOI: https://dx.doi.org/10.4314/bcse.v38i4.19

First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy.

In photodynamic therapy (PDT) treatment, heavy-atom-free photosensitizers (PSs) are a great source of singlet oxygen photosensitizer. Reactive oxygen species (ROS) are produced by an energy transfer from the lowest energy triplet excited state to the molecular oxygen of cancer cells. To clarify the photophysical characteristics in the excited states of a few experimentally identified thionated (>C=S) molecules and their oxygenated congeners (>C=O), a quantum chemical study is conducted. This study illustrates the properties of the excited states in oxygen congeners that render them unsuitable for PDT treatment. Concurrently, a hierarchy is presented based on the utility of the lowest-energy triplet excitons of thionated compounds. Their non-radiative decay rates are calculated for reverse-ISC and inter-system crossover (ISC) processes. In addition, the vibronic importance of C=O and C=S bonds is clarified by the computation of the Huang-Rhys factor, effective vibrational mode, and reorganization energy inside the Marcus-Levich-Jörtner system. ROS generation in thionated PSs exceeds their oxygen congeners as kf ≪ kISC, where radiative decay rate is designated as kf. As a result, the current work offers a calculated strategy for analyzing the effectiveness of thionated photosensitizers in PDT.

Use of Unmanned Surface Vehicles (USVs) in Water Chemistry Studies.

Unmanned surface vehicles (USVs) equipped with integrated sensors are a tool valuable to several monitoring strategies, offering enhanced temporal and spatial coverage over specific timeframes, allowing for targeted examination of sites or events of interest. The elaboration of environmental monitoring programs has relied so far on periodic spot sampling at specific locations, followed by laboratory analysis, aiming at the evaluation of water quality at a catchment scale. For this purpose, automatic telemetric stations for specific parameters have been installed by the Institute of Marine Biological Resources and Inland Waters of Hellenic Centre for Marine Research (IMBRIW-HCMR) within several Greek rivers and lakes, providing continuous and temporal monitoring possibilities. In the present work, USVs were deployed by the Athens Water and Sewerage Company (EYDAP) as a cost-effective tool for the environmental monitoring of surface water bodies of interest, with emphasis on the spatial fluctuations of chlorophyll α, electrical conductivity, dissolved oxygen and pH, observed in Koumoundourou Lake and the rivers Acheloos, Asopos and Kifissos. The effectiveness of an innovative heavy metal (HM) system installed in the USV for the in situ measurements of copper and lead was also evaluated herewith. The results obtained demonstrate the advantages of USVs, setting the base for their application in real-time monitoring of chemical parameters including metals. Simultaneously, the requirements for accuracy and sensitivity improvement of HM sensors were noted, in order to permit full exploitation of USVs' capacities.

Review of Chemistry Learning Strategy Based on Process Oriented Guided Inquiry Learning (POGIL)

This study aimed to review the application of Process Oriented Guided Inquiry Learning (POGIL) in chemistry learning strategies by analysing reputable international journal documents between 2012 and 2022. The method used was a literature study with 47 articles on POGIL-based chemistry learning strategies. The results of the analysis showed that POGIL-based chemistry learning strategies applied to college students and high school students can improve learning achievement, self-efficacy, critical thinking, problem-solving, science processing skills, representational abilities, multiple intelligences and other skills. The chemical study materials were about basic chemistry, organic chemistry, physical chemistry, biochemistry and inorganic chemistry. In addition, several researchers used the POGIL syntax at different stages from the original idea of Moog and Spencer because the design of POGIL activities adapted to the skills to be improved. Furthermore, there are limitations to the application of POGIL-based chemistry learning strategies, which require more time to implement. Keywords: POGIL, chemistry, learning strategies

Hybrid bis(N-heterocyclic carbene)-bis(phenolate) ligands: Coordination chemistry and catalytic application in CO2 valorization

In the frame of a coordination chemistry study on hybrid bis(N-heterocyclic carbene)-bis(phenolate) ligands (L), the synthesis of novel Fe(III), Cr(III) and Ni(II) complexes is reported. The Fe(III) and Cr(III) complexes are obtained starting from their acetylacetonates [M(acac)3] (M = Fe or Cr, acac = acetylacetonate), and are characterized by a general formula [M(acac)2(H2L)]Br (2, M = Fe and 3, M = Cr), in which only the phenolate donors of the ligand are coordinated to the metal center. Differently, the Ni(II) complexes are prepared starting from Ni(OAc)2·4H2O or NiCl2·6H2O, and the corresponding products are characterized by the general formula [NiLx] (4, x = 1 and 5, x = 2), in which both the N-heterocyclic carbene and the phenolate donors of the ligand are coordinated to the metal center. The synthesized compounds were characterized by means of elemental analysis, ESI-MS and in the case of [Fe(acac)2(H2L)]Br single crystal XRD. Complexes 2–5 were used in homogeneous catalysis, in the cycloaddition reaction between CO2 and epoxides. The Fe(III) complex 2, [Fe(acac)2(H2L)]Br, outperformed the other catalysts prepared in the frame of this study, showing a good activity under mild reaction conditions (i.e. pCO2 = 1 bar) and in the absence of co-catalysts.

Discrimination of ivory from extant and extinct elephant species using Raman spectroscopy: A potential non-destructive technique for combating illegal wildlife trade.

The use of elephant ivory as a commodity is a factor in declining elephant populations. Despite recent worldwide elephant ivory trade bans, mammoth ivory trade remains unregulated. This complicates law enforcement efforts, as distinguishing between ivory from extant and extinct species requires costly, destructive and time consuming methods. Elephant and mammoth ivory mainly consists of dentine, a mineralized connective tissue that contains an organic collagenous component and an inorganic component of calcium phosphate minerals, similar in structure to hydroxyapatite crystals. Raman spectroscopy is a non-invasive laser-based technique that has previously been used for the study of bone and mineral chemistry. Ivory and bone have similar biochemical properties, making Raman spectroscopy a promising method for species identification based on ivory. This study aimed to test the hypothesis that it is possible to identify differences in the chemistry of mammoth and elephant ivory using Raman spectroscopy. Mammoth and elephant tusks were obtained from the Natural History Museum in London, UK. Included in this study were eight samples of ivory from Mammuthus primigenius, two samples of carved ivory bangles from Africa (Loxodonta species), and one cross section of a tusk from Elephas maximus. The ivory was scanned using an inVia Raman micro spectrometer equipped with a x50 objective lens and a 785nm laser. Spectra were acquired using line maps and individual spectral points were acquired randomly or at points of interest on all samples. The data was then analysed using principal component analysis (PCA) with use of an in-house MATLAB script. Univariate analysis of peak intensity ratios of phosphate to amide I and III peaks, and carbonate to phosphate peaks showed statistical differences (p<0.0001) in the average peak intensity ratios between Mammuthus primigenius, Loxodonta spp. and Elephas maximus. Full width at half maximum hight (FWHM)analysis of the phosphate peak demonstrated higher crystal maturity of Mammuthus primigenius compared to living elephant species. The results of the study have established that spectra acquired by Raman spectroscopy can be separated into distinct classes through PCA. In conclusion, this study has shown that well-preserved mammoth and elephant ivory has the potential to be characterized using Raman spectroscopy, providing a promising method for species identification. The results of this study will be valuable in developing quick and non-destructive methods for the identification of ivory, which will have direct applications in archaeology and the regulation of international trade.

The Lichen Genus Letrouitia (Brigantiaeaceae, Ascomycota) in China

Based on morphological, chemical and molecular studies, two new species of the lichen genus Letrouitia are newly described from China. Letrouitia arcuata is distinguished by its arcuate ascospores [8–10(–12)-locular, (28–)33–50(–62.5) × (8–)10–14.5 µm] and L. sinuosa by its ascomata with wavy margins and ascospores with lens-shaped locules [6–8-locular, (18–)19.5–32(–34) × (6.5–)8–14 μm]. In addition, L. magenta is reported for the first time as a new record in China, characterized by small and round ascomata. The descriptions, distribution and phylogenetic analysis of the respective species have been actualized and a key to the Letrouitia species known from China is provided.

The accurate assessment of the chemical speciation of complex systems through multi-technique approaches

Abstract Chemical speciation studies, i.e., the study of the distribution of an element or compound among its various species in a system of interest, are of fundamental importance. Chemical speciation investigations can be performed mainly by either the direct measurement of the chemical species by different analytical techniques, or by chemical modeling through equilibrium thermodynamic data, based on the use of stability constants (and other thermodynamic parameters) of the formed species. For these purposes, a series of techniques can be used. As soon as the complexity of the systems of interest increases, the need for more detailed information arises. As such, a multi-technique approach is essential to derive complementary data to define a chemical system. In this tutorial review we analyzed the most common instrumental techniques employed for chemical speciation studies and equilibrium data analysis. The main advantages and disadvantages of potentiometry, voltammetry, coulometry, UV–vis spectrophotometry, spectrofluorimetry, NMR, EPR, ITC, HRMS and quantum mechanical calculations, together with brief mention to other less common techniques, are discussed together with a series of practical examples of their application. The main aim of this tutorial review is to provide a practical guide to all scientists interested in the field.

Unveiling new myrsinoic acids and AChE ligands from Myrsine guianensis (Aubl.) Kuntze

Molecular dereplication and drug-like discovery are important tools for exploring the chemical profile of metabolites in a complex mixture. In order to establish a workflow for discovering novel acetylcholinesterase (AChE) ligands, we performed the chemical study of Myrsine guianensis (Aubl.) Kuntze (Primulaceae). To carry out the bioprospection, nine extracts were obtained from different parts of the plant. Through the dereplication approaches, seventeen metabolites were annotated. In order to confirm the putative inferences, a HPLC preparative method was developed to isolate three known myrsinoic acids, A(1), B(2) and C(3). Along with, we are reporting the obtention of two new congeners, G(5) and H(6), which their structures were elucidated by NMR and HRMS data. Besides that, two extracts were submitted to affinity assays to accelerate the discovery of AChE ligands. Desorbates were analyzed through LC-HRMS for calculating the affinity ratio (AR). Thus, (1) presented AR = 4.59, therefore was considered a potential ligand.

Synthesis, structural characterization, and quantum chemical study of the 7-acetyl-5-nitrobenzofurans as anticancer agents with antioxidant properties

Synthesis of 7-acetyl-2-aryl-5-nitrobenzofurans 2a–j involved sequential Sonogashira cross-coupling of 2-hydroxy-3-iodo-5-nitroacetophenone with terminal acetylenes and in situ Cacchi-type cycloisomerization of 5-alkynylated intermediates. Hirshfeld's fingerprint diagrams and surface analysis showed varied intermolecular interactions. Additionally, intramolecular interactions were examined using DFT and QTAIM calculations. Benzofuran derivatives were tested for antiproliferative efficacy in vitro against MDA-MB-231 and Caski cell lines. The 1-(5-nitro-2-(p-tolyl)benzofuran-7-yl)ethan-1-one 2h showed promising antiproliferative activity against Caski and MDA-MB-231 cell lines, with IC50 values of 26.96 ± 4.97 µM and 5.13 ± 0.86 µM, respectively, compared to Camptothecin (IC50 = 8.96 ± 0.23 and 24.69 ± 0.26 µM). Derivatives with 2-(4-fluorophenyl)-2c, 2-(4-methoxyphenyl)- 2g, and 2-(3,5-bis(trifluoromethyl)phenyl)-2j groups showed significant antioxidant activity, with Fe-reducing power values of 520.14 ± 1.34 µM, 433.50 ± 1.30 µM, and 466.08 ± 1.91 µM, respectively, compared to ascorbic acid (IC50 = 538.05 µM). The most active molecules that docked with protease (2c, 2g, and 2j) and FKBP12-mTOR (2d, 2h and 2j) active site residues showed significant interactions which were confirmed by Molecular dynamic simulation. ADME investigation indicated drug-like characteristics, safe in silico toxicity, and no carcinogenic or mutagenicity.

Causes and outcomes of at-risk underperforming pharmacy students: implications for policy and practice

ObjectiveThis study aimed to understand the key determinants for poor academic performance of students completing a Bachelor of Pharmacy (BPharm), Bachelor of Pharmacy and Management (BPharmMgmt), or Master of Pharmacy (MPharm) degree.MethodsData were collected on pharmacy students who had not met academic progression requirements between 2008 and 2018 at The University of Sydney, Australia. This included: age at the start of pharmacy degree; gender; whether they transferred from another university; whether they were a domestic or international student; Australian Tertiary Admissions Rank upon entry, previous studies in biology, chemistry, or mathematics; show cause triggers (units of study failed); number of show causes; students’ written show cause responses; weighted average mark at last show cause or graduation; whether they graduated and were a registered pharmacist; and, the number of years they spent studying the degree. Descriptive studies were used to analyse student characteristics using SPSS software, and student self-reported reasons for poor performance were analysed reflexively using thematic analysis procedures using NVivo.ResultsThis study included 164 pharmacy students enrolled in a BPharm (79.3%, n = 130), BPharmMgmt (1.2%, n = 2), or MPharm (19.5%, n = 32). Of the students, 54% (n = 88) were men, 81% (n = 133) were domestic students, 15% (n = 24) transferred from another degree program, and 38% (n = 62) graduated from the course. Show cause students were less likely to graduate if they transferred from another degree program (P = 0.0002) or failed more than three units of study (UoS; P < 0.0001). The most commonly failed UoS were related to organic or pharmaceutical chemistry, and the top student self-reported reasons for poor performance was stress/anxiety, physical health, and depression.ConclusionPharmacy schools should aim to address student foundational knowledge in chemistry, identify at-risk students early using pre-subject testing, and provide better services to address student mental health.