Hypoactive sexual desire disorder (HSDD) affects over 13% of individuals globally, significantly impacting emotional well-being and relationships. Current pharmacological treatments for HSDD often have side effects. This study explored 14 peptide-based compounds as potential treatments for HSDD using in silico methods. Molecular docking results identified four compounds with promising potential as alternatives to existing medications. Molecular dynamics (MD) simulations compared the leading compound’s binding affinity to the reference drug’s affinity with the melanocortin-4 receptor (MC4R), showing a greater binding affinity (∆GGBSA = –76.23 kJ/mol) for the leading compound. Compound 8 also exhibited pharmacokinetic properties like the reference drugs. Density functional theory (DFT) analysis revealed that compound 8 had higher reactivity than the reference drug, indicated by a lower HOMO-LUMO value. These findings highlight the potential of compound 8 as a therapeutic agent for HSDD and its promise in developing a new class of peptide-based treatments.
Heavy trivalent lanthanide and yttrium complexes with p-aminobenzoate were synthesized and characterized using thermoanalytical, spectroscopic, and complementary techniques. The results provide in-depth knowledge, particularly regarding the thermal behavior of these complexes, which had not been previously reported. Analytical and thermoanalytical data showed that the complexes exhibit a 1:3 metal-to-p-ABA stoichiometry, and FTIR spectra indicated coordination through the carboxylate and amino groups for the Ho(III)-Yb(III), and Y(III) complexes, whereas the lutetium complex showed coordination only by carboxylate group. The complexes exhibited a crystalline structure and, except the lutetium complex, were monohydrated. Simultaneous Thermogravimetric and Differential Thermal Analysis (TG-DTA) and Evolved Gas Analysis (EGA) results allowed investigation of the thermal behavior of the complexes under pyrolytic and oxidative atmospheres. EGA identified CO₂, CO, and NH₃ as the main gaseous products released during thermal decomposition in an air atmosphere, while aniline, CO₂, CO, and NH₃ were identified under a nitrogen atmosphere. Differential Scanning Calorimetry (DSC) enabled the determination of dehydration enthalpies and the study of phase transitions for the Ho(III), Er(III), Y(III) complexes
A spectrophotometric method has been proposed to determine the proton pump inhibitors omeprazole and pantoprazole sodium in both pure and pharmacological forms, such as injections, capsules, and tablets. The method relied on the reaction of the above drugs with tropaeoline OO dye, forming ion association complexes, which are measured at 410 nm after extraction by chloroform. The method followed Beer's law over the concentration range of 0.5-14 and 0.5–13 μg/mL and with molar absorptivity values of 1.72x10–5 and 1.83x10–5 L mol–1 cm–1 for omeprazole and pantoprazole sodium, respectively. The method had good accuracy and precision, with the recovery % ranging between 98.84 and 101.02% and the relative standard deviation less than 0.66%. The method was successfully applied to pharmaceutical preparations of the studied drug compounds from different origins, and its results were in good agreement with the original content of the pharmaceutical preparations and free from interferences by excipients.
Silver nanoparticles can be synthesized via several methods, with electrogeneration being one of the most dynamic cost-effective techniques. This offers precise control for shape and size of nanoparticles, making it superior to other strategies. Stabilizers as Glycerin (GLY.), Polyvinyl alcohol (PVA), and Polyvinylpyrrolidone (PVP) were used to prevent aggregation, promote the growth and nucleation of suspended particles. In this study, multiple analytical tools, including (XRD), (FESEM), and (HRTEM), were employed to characterize synthesized Ag NPs. Prepared Ag NPs were calcined at 300 °C to remove impurities. The prepared Ag NPS in the presence of PVA were selected for the photocatalytic process, because they have a wide surface area and small particles sizes of about ~60.51 nm, after calcination at 300 °C. The photodegradation efficiency was 98.60% for the standard Ag NPs and 95.70% for the synthesized. The reactions followed pseudo-first-order kinetics, characterized by the Langmuir-Hinshelwood model. The activation energy (Ea) was 14.737 kJ mol–1 for the standard Ag NPs and 13.483 kJ mol–1 for the synthesized Ag NPs.
A simple, precise, and accurate ultraviolet-visible (UV-Vis) spectrophotometric method was developed and validated to quantify ciprofloxacin hydrochloride (CIP.HCl) in chitosan films for coating orthopedic implants. Methods were developed to enable quantification in both acidic and basic conditions. The validation parameters were established according to the Resolution of the Collegiate Board (RDC) No. 166, of July 24, 2017, of the Brazilian National Health Regulatory Agency (ANVISA). Samples with CIP.HCl exhibited maximum absorption at 277 nm in acidic medium and 271 nm in basic medium. Linearity was achieved in the concentration range of 2–10 μg mL–1 with a correlation coefficient 0.999 and statistical significance. The relative standard deviation for precision was ≤ 2%. Recovery percentages of the analyte in the films exceeded 98.0%. No matrix effect was identified, and the method demonstrated robustness. The detection limit was 0.11 µg mL–1 for acidic and 0.21 µg mL–1 for basic conditions, while the quantification limit was 0.34 μg mL–1 for acidic and 0.64 µg mL–1 for basic pH.
Augmented reality media is used in chemistry education to enhance digital literacy skills, which are essential for higher education in the twenty-first century, and to provide titration simulations that reduce the need for chemicals. By producing media based on augmented reality and facilitating the understanding of acid-base titration, this initiative aims to enhance students' digital literacy. A product called Mobile Augmented Reality Titration (MART) was created by implementing the Ploomp approach. Content validation demonstrates the high legitimacy and validity of the produced media. A post-test group design research study with 60 participants, split between control and experimental classes, was used to gauge the effectiveness of digital literacy abilities. The empirical test findings found a substantial difference in digital literacy skills between the experimental and control groups, as indicated by Cohen's D value of 3.85. This suggests that the rise of augmented reality media has substantially impacted the ability to learn acid-base titrations through digital literacy.
The Rangpur lime (Citrus x limonia) is a common fruit in Brazil. Although it is popular in medicine and cuisine, few investigations were conducted into the compositions and antioxidant capacities of infusions, decoctions and from the juice, leaves, and peels. The Folin-Ciocalteu reagent was used to evaluate phenolic content; aluminum chloride to measure flavonols; and sodium borohydride was used to determine flavanones. Antioxidant capacity was assessed through ABTS•+, DPPH• radical scavenging, and ferric ions reducing power. The evaluation of different extracts confirmed that ripe fruit peels contain more phenolics and flavonoids than unripe fruit peels. Furthermore, leaves decoction presents more flavonols and flavones and higher antioxidant activity than infusion and peels, both decoction and infusion. Flavonols were identified as the primary flavonoids in peel and leaf extracts, but no flavanones were found. Conversely, juices displayed a high amount of flavanones, a significant phenolic level, and the best antioxidant capabilities, the most beneficial form for widespread consumption. Further studies must identify the primary compounds in both juices and infusions.
The insecticidal potential of 4-aminoantipyrine derivatives remain underexplored despite their broad scientific applications. To develop safer insecticides for stored grain protection, a series of 4-aminoantipyrine Schiff bases were synthesized and characterized using FTIR, UV-Vis, EI-MS, and ¹H NMR spectroscopy. Insecticidal activity against Tribolium castaneum, Sitophilus oryzae, and Rhyzopertha dominica was evaluated via the impregnated filter paper method. Cytotoxicity was assessed using the brine shrimp lethality test. Chemical reactivity descriptors were obtained through Density Functional Theory (DFT), while binding affinities and receptor interactions were investigated using molecular docking simulations with two target receptors. Compounds D, F, and M exhibited excellent insecticidal activity against Rhyzopertha dominica at 239.5 µg/cm², while H and K showed moderate effects. None of the synthesized compounds showed activity against Tribolium castaneum or Sitophilus oryzae. All the synthesized compounds were non-cytotoxic to regular cell lines. These findings highlight D, F, and M as promising leads for the development of next-generation grain storage pesticides.
Tuberculosis is an infectious disease caused by Mycobacterium tuberculosis (MTB). Pyrazinamide (PZA) is a prodrug used in first-lines treatment. New drugs proposals are urgent, given the increased resistance to antimicrobials such as PZA. In this work, we have synthesized and characterized N'-[(1E)-(4-nitrophenyl)methylidene]pyrazine-2-carbohydrazide (C3), to evaluate its antituberculosis activity in vitro in MTB H37Rv (wild type) and DM97 (PZA resistant). C3 was synthesized and characterized by FT-IR and 1H / 13C NMR, among others. C3 is a hydrazone derived from PZA. Both compounds have an analogous and stable docking with the pyrazinamidase enzyme, according to our in-silico studies. In the tetrazolium microplate assay (TEMA) performed on MTB H37Rv at pH 6.0 and 6.8, it was found that PZA has greater antituberculosis activity than C3 on H37Rv, however, in DM97, C3 (MIC = 128 µg / mL at pH 6.0) presented greater antituberculosis activity than PZA (MIC > 800 µg / mL at pH 6.0), which demonstrates the antituberculosis potential of C3 against this strain resistant to PZA.
Alpha-glucosidase is known as a catabolic enzyme for carbohydrates which determine the glucose level in body. Therefore, inhibiting the activity of alpha-glucosidase should reduce the glucose plasma level. Thus, we aimed to evaluate the antidiabetic potency of bioactive Alpinia galanga compounds against alpha-glucosidase through an in silico approach. To a greater extent, the 2D structure of the ligands was retrieved from the PubChem database, and the 3D structure of alpha-glucosidase was built on the SWISS-MODEL website. Furthermore, pharmacokinetics analysis was performed via the pkCSM webserver. Interestingly, we showed that the potential interactions of α-bergamotene, β-farnesene, β-bisabolene, galangal acetate, and β-pinene were more significant than those of miglitol within the binding site region of alpha-glucosidase. This present study demonstrated that numerous bioactive compounds of Alpinia galanga have potential as antidiabetic agents based on the molecular docking and pharmacokinetics prediction. Thus, we suggest that the bioactive compounds of Alpinia galanga may be effective as alpha-glucosidase inhibitors. However, further comprehensive studies are needed to evaluate their biological effects, effectiveness, and efficacy.
This study aims to prepare a new Schiff base, 2-[(E)-[2-(2,4-dinitrophenyl)hydrazinylidene]methyl]-1H-pyrrole (NPHP), derived from 2,4-dinitrophenyl hydrazine and 1H-pyrrole-2-carbaldehyde with ratio 1:1. Additionally, two new complexes of this Schiff base were synthesized with transition metal ions, Ni(II) and Cu(II), with ligand to metal ratio 2:1. The complexes were characterized using molar conductivity, FT-IR, UV-Vis, 1HNMR, 13CNMR, XRD, and transmission electron microscopy. Physicochemical properties and spectral results indicate that the conductivity showed an electrolytic nature for these complexes, and the ligand acts as a bidentate chelating agent with octahedral geometry, as supported by FT-IR and UV-Vis analysis. The azomethine (CH=N) nitrogen and pyrrole nitrogen atoms were identified as the coordination sites. Pathogenic bacterial studies for the ligand and its new complexes, Ni(II) and Cu(II), were conducted against Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa. Based on chelation theory, the metal complexes exhibited higher biological activity than the free ligand, while the complex of Ni(II) was more effective than the complex of Cu(II). Notably, the Schiff base (NPHP) showed no activity against Escherichia coli.
This study explores innovative ways to enhance chemistry education by leveraging smartphone applications and advanced techniques like digital imaging and X-Ray Fluorescence (XRF) spectroscopy. Students analyze coins of varying colors to link visible differences to their chemical compositions. Images are captured, analyzed, and converted into ten-color scale matrices, enabling students to explore color variations beyond the naked eye's perception. XRF spectroscopy, a non-destructive and rapid method, identifies elemental composition, ensuring safe and practical analysis. The activity emphasizes critical skills such as data organization, modern analysis methods, and elemental identification, which are essential in today’s digital age. Designed for senior students, it fosters curiosity about chemistry by demonstrating its everyday relevance. Students learn how Digital Imaging (DI) and chemometric techniques reveal chemical distinctions, with XRF showcasing how specific elements drive color diversity. This hands-on, creative approach highlights the role of technology in education, inspiring deeper engagement and appreciation for chemistry.
Black garlic is a derivative product of garlic that offers even more health benefits. During fermentation, various chemical reactions alter the chemical composition of garlic. In this study, the organosulfur compound profile of black garlic was analysed using GC-MS and LC-MS, and its antibacterial activity was also tested. In the initial stage, garlic was fermented at a constant temperature of 60 °C for 24 days. The GC-MS analysis revealed four organosulfur compounds. Meanwhile, the LC-MS analysis detected 16 distinct organosulfur compounds and their quantities at each fermentation stage. One organosulfur compound was consistently detected in LC-MS analysis across all fermentation stages. Antibacterial activity was tested using the paper disc diffusion method against S. aureus and E. coli bacteria. The research findings showed that the most effective black garlic in killing bacteria was fermented for 18 days. This was evident from the largest and most stable diameter of inhibition zones.
The chitosan/activated carbon (AC)/Fe3O4 nanocomposite has been successfully synthesized. The nanocomposite was then characterized to investigate its structural, magnetic, and heavy metal Cr(III) adsorption characteristics using XRD, SEM, FTIR, VSM, and ICP-OES. The chitosan/AC/Fe3O4 nanocomposite performed a single phase with a cubic inverse spinel structure with a lattice parameter and crystallite size of 8.38 ± 0.01 Å and 5.04 ± 0.09 nm, respectively. The SEM image showed that the morphology of chitosan/AC/Fe3O4 tended to be spherical with an average particle size of 51.4 ± 0.4 nm. The FTIR spectrum showed that the chitosan/AC/Fe3O4 nanocomposite exhibited the presence of a β-1,4-glycosidic bond at 858 cm–1 originating from chitosan. The C=C functional group and Fe-O bonds appeared at 1606 and 439–642 cm–1, indicating the presence of AC and Fe3O4. The chitosan/AC/Fe3O4 nanocomposite had superparamagnetic properties with a saturation magnetization value of 36.27 ± 0.05 emu/g. Furthermore, the chitosan/AC/Fe3O4 nanocomposite had a capacity and efficiency for Cr(III) adsorption of 13.95 mg/g and 27.88% at a contact time of 240 min, respectively.
The Caatinga is a Brazilian biome with great plant diversity and significant economic and pharmacological potential. It is a valuable source of medicinal resources, with many species used in folk medicine. The study on Poincianella bracteosa highlighted its medicinal properties, such as anti-inflammatory and antimicrobial action. The antimicrobial activities of crude extracts and fractions obtained from different plant parts were evaluated against pathogenic microorganisms. The extracts were obtained through exhaustive percolation with a 70% hydroethanolic solution and fractionated using solvents of lower polarity, resulting in hexane, dichloromethane, and ethyl acetate fractions. The fractions showed greater effectiveness than the crude extracts, with the dichloromethane fraction from the root exhibiting the highest inhibitory activity, with a minimum inhibitory concentration of 0.03 mg/mL against Enterococcus faecalis, Staphylococcus aureus, and Pseudomonas aeruginosa. These results indicate the antibacterial potential of Poincianella bracteosa.
3-(Benzo[d]thiazol-2-yl)-2-((substituted aryl) thiazolidin-4-one derivatives were recently synthesized with thioglycolic acid and evaluated for in vitro anti-tubercular activity. Two of the derivatives have good anti-tubercular activity. The present study evaluated an in-silico investigation of these ten novel compounds as potential Mycobacterium tuberculosis H37Rv inhibitors. The non-bonding interactions between the derivatives and the receptor were studied. Spartan ‘14 software was used for optimization. Discovery Studio software was used for the receptor treatment. The binding site in the downloaded protein was located using Autodock Tool software. Auto Dock Vina was used to calculate the docking, and Discovery Studio was used to view the non-bonding interactions between the docked complexes. Different other parameters were calculated to describe anti-tubercular activities of 3-(benzo[d]thiazol-2-yl)-2-(substituted aryl)thiazolidin-4-one derivatives. The findings demonstrated the potential anti-tubercular properties of all the substances under study and inhibited Mycobacterium tuberculosis (H37Rv). The calculated binding affinity of the docked compound showed improved inhibition against Mycobacterium tuberculosis (H37Rv) better than the standard drugs (Streptomycin and Pyrazinamide), with compound 6 being the best.
This quasi-experimental research seeks to examine the impact of the Project-Based Learning (PBL) model integrated with Green Chemistry (GC) on students’ critical thinking abilities (CTA) and environmental sensitivity (ES) at chemical equilibrium. A Randomized Post-test-Only Control Group design was used in four classes of Class XI F students at SMAN 1 Gowa, South Sulawesi as the population. The samples were classes XI F1 and XI F4, each consisting of 36 students, taken randomly. CTA data was obtained with seven essay questions which have been tested with quite high reliability (0.68). The ES questionnaire consists of 25 statements. Testing with the Independent Sample t-test shows that the integrated PBL GC Model influences increasing student CTA. The Wilcoxon test results also show that the application of the GC-integrated PBL model affects increasing students’ ES. This research implies that it is hoped that teachers will continue to integrate green chemistry in learning continuously to support sustainability programs.
Ethnochemistry, integrating local culture with chemistry education, enhances students’ comprehension by relating lessons to everyday life. This study utilizes bibliometric analysis to identify prevalent topics in ethnochemistry research within chemistry learning from February 2018 to January 2023. Using Publish or Perish (PoP) software, Google Scholar, and the VOSviewer application, 31 journal articles were analyzed to reveal key themes and trends. The findings indicate a strong association of ethnochemistry with terms like “guidelines,” “development,” “implementation,” “local wisdom,” “ability achieved,” and “learning process”. Ethnochemistry has shown significant potential to make chemistry learning more engaging and relevant by linking abstract concepts to cultural and everyday contexts. However, the integration of ethnochemistry into curricula is still limited, and practical applications in modern education remain underexplored. This study highlights the importance of developing strategies to incorporate ethnochemistry into teaching and research, fostering critical thinking, scientific literacy, and cultural appreciation among students. The findings offer a framework for future studies, encouraging innovative approaches that bridge science education with cultural heritage to create more meaningful learning experiences.
Secondary metabolites in medicinal plants have been found to possess a broad spectrum of therapeutic properties. This study investigates the sequential extraction, quantitative phytochemicals, and bioactivity evaluations of Nyctanthes arbor-tristis leaf growing in Nepal. Methanolic extract contains the highest phenolics and resulted in the lowest IC50 values of 56±3 µg/mL and 157±3 µg/mL, in antioxidant and α-amylase inhibition assays, respectively. Hexane extract was found to contain abundant flavonoids and to be the most lethal to brine shrimp napuili with LC50 of 87±5 µg/mL. Phytochemicals arborside-C (ASC) and arborside-D (ASD) were found to be the most potent ligands to bind with α-amylase (PDB ID: 4GQR), resulting from docking and molecular dynamics simulation outcomes. The free energy changes calculated by the MMPBSA method and ADMET profiling of hit candidates supported by the spontaneity of complex formation reactions and their pharmacokinetic efficacy, respectively. This study proposes two compounds as hit candidates for the α-amylase target. Biological characterization using an in vivo approach is further recommended to assess their precise pharmacological validation.
In 21st-century learning, higher-order thinking skills (HOTS) are essential for matriculation students. However, lacking HOTS materials gives students less opportunity to practice HOTS in chemistry. This research paper developed a game-based learning module based on the Revised Bloom's taxonomy and a game-based learning model. Pre-experimental design with a one-group pre-test and post-test was employed to measure the effects of the module on students' HOTS namely analyzing, evaluating, and creating thinking skills, involving 30 students at matriculation college. The result shows an increase in mean scores in post-test compared to pre-test scores and paired sample T-test shows a significant difference between pre-test and post-test scores with p<0.05. The findings contributed to the potential of game-based learning for promoting HOTS at the matriculation level and providing learners with a quality education.
