Lower Energy Values Research Articles

Thermally induced transformation tert-butyl peroxyethyl esters of carboxylic acids

The features of thermolysis of tert-butyl peroxyethyl esters of carboxylic acids (CH₃)₃COOCH(CH₃)OC(O)R are investigated. Based on the identification of reaction products and the analysis of kinetic parameters, the fact of simultaneous transformation of four bonds (O–O, C–O, C–C and C–H) in a molecule with the formation of two molecules was proved for the first time [RC(O)OH and CO] and two free radicals [(CH₃)₃CO• and •CH₃], which, under experimental conditions, do not enter into a cross-break reaction, but detach the hydrogen atom from the solvent. Evidence of the coordinated (simultaneous) transformation of four bonds is the low (compared with the energy of bond dissociation) values of the activation energy and the pre-exponential multiplier, as well as negative values of the activation entropy.

Metabolic Effects of Loquat Juice (Eriobotrya japonica Lindl Mkarkeb Variety) on Lipid Homeostasis, Liver Steatosis, and Oxidative Stress in Hyperlipidemic Mice Fed a High-Fat–High-Fructose Diet

Background: Loquat fruit is consumed for its flavorful taste and a rich array of health-promoting compounds like phenolics, flavonoids, and carotenoids. This study aimed at the biochemical characterization of fresh juice from the Moroccan Mkarkeb variety of loquat and evaluating its effects on lipid homeostasis and liver steatosis in hyperlipidemic mice. Methods: The biochemical characterization followed AOAC methods. In vivo study involved hyperlipidemic mice fed a high-fat, high-fructose diet for 6 weeks and treated with loquat juice at 3.5 and 7 mL kg−1 or fenofibrate at 4 mg·kg−1. The concentrations of lipids in plasma, liver, adipose tissue, feces, and bile and blood glucose levels were quantified. Liver steatosis was visually examined and confirmed histologically, and liver injury markers (AST, ALT, ALP, LDH, and TB) were measured. Liver oxidative stress was assessed by measuring MDA content and antioxidative enzyme activities. Results: Our findings indicate that fresh loquat juice is poor in fat and protein and contains moderate sugars with a low energy value (40.82 ± 0.25 kcal/100 g). It is also rich in minerals, vitamin C, phenolic acids, flavonoids, and carotenoids. The juice effectively restored lipid metabolism by enhancing reverse cholesterol transport and lowering LDL-cholesterol, triglycerides, and the atherogenic index. The studied juice decreases blood glucose and prevents weight gain and lipid accumulation in the liver and adipose tissue. The juice prevents lipotoxicity-induced liver injury, corrects toxicity markers, and improves the liver’s morphological and histological structures. It also reduces oxidative stress by lowering MDA and activating SOD and catalase. Conclusions: The juice holds high nutritional and medicinal value, potentially preventing lipid disorders and cardiovascular issues.

DFT based analysis of pressure driven mechanical, opto-electronic, and thermoelectric properties in lead-free InGeX3 (X = Cl, Br) perovskites for solar energy applications

Lead halide perovskites have distinct physiochemical properties and demonstrate remarkable power conversion efficiency. We used density functional theory to investigate the electrical, optical, structural, and elastic features of non-toxic InGeCl3 and InGeBr3 halide perovskite compounds at different hydrostatic pressures, from 0 to 8 GPa. InGeCl3 and InGeBr3 halide perovskite exhibit noteworthy changes in their electronic and optical properties under different pressure conditions. When the pressure is 0 GPa, the direct bandgap for InGeCl3 is 0.886 eV, and for InGeBr3 it is 0.536 eV. This gap decreases as the pressure rises. Specifically, InGeBr3 exhibits conducting properties at 3 GPa due to its larger bromine atoms, whereas InGeCl3 requires a higher pressure of 6 GPa to achieve similar conductivity. This type of nature suggests that larger halogen atoms reduce the bandgap more effectively under pressure. As the pressure increases, the behavior of the lattice constant and unit cell volume decreases constantly, from 5.257 and 145.267 Å3 for InGeCl3 to 5.509 and 167.168 Å3 for InGeBr3 at 0 GPa for both compounds. When subjected to pressure, the bonds between In-X and Ge-X atoms experience compression, leading to a decrease in surface area and an enhancement in mechanical strength. Overall, the compounds exhibit characteristics of semiconductors, as evidenced by evaluations of their electrical properties. As pressure increases, the bandgap decreases linearly, narrowing until it aligns with the Fermi level, leading to a transition toward a metallic state. In addition, the pressure induces a rise in the electrical density of states around the Fermi level by displacing valence band electrons in an upward direction. As pressure increases, the electron density peak shifts to lower photon energy values. Notably, InGeCl3 exhibits a more pronounced shift in this peak compared to InGeBr3, indicating greater sensitivity to pressure. In terms of optical properties, both compounds demonstrate significant absorption coefficients in the visible region, suggesting their potential suitability for photovoltaic applications. The dielectric constant, absorption, and reflectivity values all increase gradually as pressure increases. The absorption spectra shift toward longer wavelengths. Furthermore, the mechanical properties analysis reveals that all InGeX3 compounds are mechanically stable up to 8 GPa pressure.

One-pot synthesis of tricyclic pyrano[3.2-c]chromene derivatives and their evaluation through in vitro immunomodulatory activity against T cells; Molecular docking investigations and ADME-Tox prediction studies

The aim of this work is the in vitro determination of the immunomodulation effect of pyrano[3,2-c]chromenes on the proliferation of T lymphocyts. These tricyclic heterocycles were prepared at room temperature via a one-pot, three-component condensation reaction involving 4-hydroxy-2H-chromen-2-one, aromatic aldehydes, and malononitrile, using morpholine as a catalyst in a 1:1 ethanol/water mixture. This multicomponent reaction affords the product in high yields, in accordance with the criteria of green chemistry. The structure elucidation was accomplished by spectral data, IR, NMR (1H, 13C, 2D). We determined the in vitro effects of 2-amino-4-(3-hydroxy-5-methoxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile (AC09) the 2-amino-5-oxo-4-(thiophen-2-yl)-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile (AC11) derivatives, on the proliferative responses of human T lymphocyts cells, cytokine secretion and intracellular redox status. The study revealed that compounds AC09 and AC11 are efficient immunostimulants in a dose-dependent manner.Human lymphocytes were less sensitive to AC11 at high concentrations compared to the potency of AC09. Human lymphocyte IL-2, IFNγ and IL-4 secretions were significantly enhanced by those pyrano[3,2-c]chromenes derivatives in a dose-dependent manner. The levels of intracellular lymphocytes glutathione (GSH), were unaffected by AC09 and AC11 at any concentrations. AC09 and AC11 induce a significant increase in hydroperoxide and carbonyl protein contents at high concentrations. Conversely, a computational study using molecular modelling revealed that compounds AC09 and AC11 exhibit a strong affinity for the active site residues of Interferon-γ (IFN-γ; PDB ID: 6E3K) target. This is confirmed by the low score energy value and the formation of different types of interactions such as: hydrogen bonds, hydrophobic interactions, and van der Waals forces. Moreover, all Drug likeness's rules were validated, and no toxicity is presented by these compounds. Finally, in vitro studies, molecular docking techniques and ADME-T (Absorption, Distribution, Metabolism, Excretion and Toxicity) evaluations were successfully conducted, aiding in the identification of new IFN-γ target inhibitors. A comparative analysis /or studies was then carried out to highlight the complementary effects of the two approaches.

In-situ biosynthesis of metallic nanoparticles using Allium sativum and Chondrilla juncea extract: characterization and application in dye decolorization

The synthesis of catalysts has gained specific concern due to their versatile applications in particular azo dye decolorization. In the current work, metallic nanoparticles (copper and silver) were In-situ biosynthesised using Allium sativum and Chondrilla juncea extract. The obtained Allium-copper oxide and Allium-silver oxide materials were analyzed using SEM, TEM, FT-IR, TGA-DTG, SEM, TEM, and XRD techniques. Allium peels had a rough surface, with nanoparticles equally distributed over it. The crystal structure of Allium peels was altered after the addition of CuO and AgO nanoparticles. The highest residual mass values in the prepared materials indicated that the metallic nanoparticles were, in situ, formed. The prepared materials had worse thermal stability than Allium peel powders. The azo dyes, Calmagite and Naphthol Blue Black B were tested in the catalytic power of the resulting materials. The decolorization process was affected by the dye structure, amount of H2O2, dye concentration, time of reaction, and temperature of the bath. The activation energy values for Allium-CuO were 18.44 kJ mol−1 for calmagite, and 23.28 kJ mol−1 for naphthol blue black, respectively. Nevertheless, the energy values for Allium-AgO were 50.01 kJ mol−1 for calmagite and 12.44 kJ mol−1 for Naphthol blue black. The calculated low energy values for the prepared materials suggested the high efficiency of the use of these catalysts in azo dye decolorization under the change of some main experimental conditions.

Optical and Amplified Spontaneous Emission Properties of 4H-Pyran-4-Ylidene-2-Cyanoacetate Fragment Containing 2-Cyanoacetic Acid Derivative in PVK, PSU, or PS Matrix

Organic solid-state lasers are highly promising devices known for their low-cost fabrication processes and compact sizes and the tunability of their emission spectrum. These lasers are in high demand across various industries including biomedicine, sensors, communications, spectroscopy, and military applications. A key requirement for light-emitting materials used in a light-amplifying medium is a low threshold value of the excitation energy of the amplified spontaneous emission (ASE). A newly synthesized non-symmetric red-light-emitting laser dye, Ethyl 2-(2-(4-(bis(2-(trityloxy)ethyl)amino)styryl)-6-tert butyl-4H-pyran-4-ylidene)-2-cyanoacetate (KTB), has shown great promise in meeting this requirement. KTB, with its attached bulky trityloxyethyl groups, has the ability to form amorphous thin films from a solution using a wet-casting method. Recent experiments have demonstrated that KTB exhibits a low ASE threshold value. This study focused on investigating the optical and amplified spontaneous emission properties of KTB in poly(N-vinylcarbazole) (PVK), polysulfone (PSU), and polystyrene (PS) matrices at various concentrations. The results showed that as the concentration of the dye increased, a redshift of the photoluminescence and ASE spectra occurred due to the solid-state solvation effect. The lowest ASE threshold value of 9 µJ/cm2 was achieved with a 20 wt% concentration of KTB in a PVK matrix, making it one of the lowest excitation threshold energies reported to date.

Role of Near-IR Sensitive Asymmetric A-DA′D–π–A-type Non-Fullerene Acceptors for Efficient Organic Solar Cells: A Theoretical Insight

Non-fullerene acceptor (NFA) molecules attracted huge attention from the photovoltaic community for their potential use in organic solar cells (OSCs). Herein, we designed a series of NFA materials (AR1–AR9) for OSCs by altering end-capped moieties. We employed various advanced density functional theory (DFT) and time-dependent (TD-DFT) approaches to characterize this designed AR1–AR9 series. Compared to the synthetic reference molecule ([Formula: see text], designed molecules AR1–AR9 revealed a smaller bandgap (1.85 eV), and improved absorption spectra ([Formula: see text] 741 nm) in comparison to [Formula: see text] ([Formula: see text] 668 nm), indicating the better potential for the tailored molecules. Furthermore, the designed series (AR1–AR9) shows lower reorganization energy values (for holes and electrons) and lower binding energies (0.323 eV), whereas, improved charge mobilities, showing them better candidates for OSCs. Moreover, frontier molecular orbitals (FMO), open-circuit voltages ([Formula: see text] and improved charge-transfer characteristics have also been investigated. These findings revealed that all developed NFAs exhibited a wide range of exciton dissociation constants and enhanced absorption efficiency with a relatively lower LUMO energy level. Therefore, we believe that these materials will be beneficial in boosting the power conversion efficiency (PCE) of OSC devices by improving their optoelectronic and photophysical properties.

Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approach

Currently, polycyclic aromatic compounds in organic solar cells (OSCs) have gained substantial consideration in research communities due to their promising characteristics. Herein, polycyclic aromatic hydrocarbons (PAHs) core-based chromophores (TTFD1-TTFD6) were designed by structural modifications of peripheral acceptor groups into TTFR. The density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations were carried out at B3LYP/6-311G (d, p) functional to explore insights for their structural, electronic, and photonic characteristics. The structural modulation unveiled notable electronic impact on the HOMO and LUMO levels across all derivatives, leading to decreased band gaps. All the designed compounds exhibited band gap ranging from 2.246 to 1.957 eV, along with wide absorption spectra of 897.071-492.274 nm. An elevated exciton dissociation rate was observed due to the lower binding energy values (Eb = 0.381 to 0.365 eV) calculated in the derivatives compared to the reference (Eb = 0.394 eV). Furthermore, data from the transition density matrix (TDM) and density of states (DOS) also corroborated the effective charge transfer process. Comparable results of Voc for reference and designed chromophores were obtained via HOMOdonor−LUMOPC71BM. The declining Voc order values was noted as TTFD5 > TTFD6 > TTFD4 > TTFD3 > TTFD2 > TTFD1 > TTFR. Interestingly, TTFD5 was found with the smallest energy gap and highest absorption value, resulting in better charge transference among all the derivatives. The results illustrated that the modification in indenofluorene based chromophores with end-capped small acceptors proved to be a significant approach in achieving favorable photovoltaic properties.

An Experimental Assessment Using Acoustic Emission Sensors to Effectively Detect Surface Deterioration on Steel Plates

Acoustic emission (AE) testing is used for the continuous evaluation of structural integrity and the monitoring of damage evolution in structural components and materials. During operation, the environmental and loading conditions of metal structures can result in corrosion and surface wear damage. The early detection of surface degradation flaws is crucial, as they can serve as local stress concentration points, leading to crack initiation and failure. In this work, the effectiveness of AE in monitoring corrosion and surface wear flaw formation was experimentally evaluated. AE sensors were installed on steel test plates during the artificial induction of corrosion and surface wear in order to detect and record the generated AE signals. Corrosion-related AE signals typically exhibit low amplitude, count, and energy values. The direct detection of active corrosion can be challenging in noisy environments, but it can be carried out under certain conditions using dedicated AE sensor groups. Surface-wear-related AE signals exhibit high amplitude, energy, and count values, with long duration values that are associated with wear and grinding conditions. It was found that AE sensors can be utilised to detect corrosion and surface degradation events. The effectiveness of the AE method in detecting surface degradation in noisy environments can be improved by implementing a filtering methodology. This will limit the recording of noise-related signals that can mask out actual surface degradation AE events.

Band gap correction via GGA[formula omitted]mBJ function and strained modulated physical properties of 2D-like DyOBr oxybromide

Two-dimensional (2D) oxyhalides offer unique and fascinating properties due to long-range magnetic ordering in a low dimensional limit. These have potential applications in spintronics and low-dimensional data storage devices. Herein, we demonstrate the biaxial ([110]) strain impact on the electronic and magnetic properties of thermodynamically stable 2D like DyOBr oxybromide based on the first-principles calculations including Hubbard parameter (U) and U+mBJ (modified-Becke-Johnson) methods as well as spin–orbit coupling (SOC) effects. Our calculations predict that an unstrained system exhibits an anti-ferromagnetic (AFM) insulating state with a direct wide energy band gap (Eg) of 5.404 eV within GGA+U+mBJ scheme and the estimated Neel temperature (TN) using the Ising model is 13 K, which is in excellent agreement with the experimentally observed values of 5.41 eV and 9.5 K, respectively. Moreover, it is revealed that Dy ions displayed a large partial spin magnetic moment (ms) of 4.969 μB/f.u. (per formula unit) with S = 2.5 as they lie in ＋ 3 state having the electronic configuration of [fx(x2−3y2)+fy(3x2−y2)]↑2↓1, [fxz2+fyz2]↑2↓1, [fz(x2−y2)]↑1↓0, [fxyz]↑1↓0, and [fz3]↑1↓0. Interestingly, the system displays a large magnetic anisotropy energy of 4.31 meV/atom with a magnetic easy axis of [100] (a-axis), which enhances its utilization in magnetic memory devices. Further, it is established that the AFM insulating behavior of the structure remains robust against biaxial ([110]) strain for the considered range of ±5%. However, a well-ordered shift in conduction band edge (CBE) position to higher and lower energy values is predicted for compressive and tensile strains, respectively. Strikingly, it is found that the TN increases to 265% for ＋5% strain.

Propagation rate and product modulation in SHS reactions via focused microwave heating

This study investigated how locally focused microwave (MW) energy can be used to manipulate the local burn rate and product composition in an SHS reaction. Ball milled Al/Zr/C composites were prepared by ink-printing and locally heated by a monopole MW antenna remotely. Color pyrometry and infrared thermometry were used to analyze the local burn rate and temperature profile of the combustion. The local induced heating by the microwave resulted in an acceleration of the local burn rate (> 2.5×) from which an effective-activation energy of ∼ 30 kJ/mol was extracted. The burn rate under these various conditions were found to be independent of the measured heat flux to the pre-heating zone. This coupled wit the low value of the activation energy implies mass transfer control. Product analysis showed that the mole fraction of ZrC in the product increases with local burn rate. This study demonstrated localized MW energy offers the potential to dynamically modulate burn rate and modify spatial distribution of product formation in SHS reaction.

Supercritical CO2 as a green technology for carotenoids-rich virgin palm oil production: Process optimization, kinetics and thermodynamics modeling

The experimental conditions of supercritical carbon dioxide (scCO2) extraction of virgin palm oil (VPO) from oil palm mesocarp fiber (OPMF) were optimized using the Response Surface Methodology (RSM). Results showed that a maximum of 28.68% of VPO extraction was obtained at the optimal experimental conditions of scCO2 extraction: pressure of 31MPa, temperature of 340K, and extraction time of 80min. The second-order rate equation, Arrhenius equation and Eyring theory were employed to assess the kinetics behaviour, activation energy and thermodynamics behaviour of scCO2 extraction of VPO from oil palm mesocarp fiber. The lower activation energy value (12.17kJ/mol) of scCO2 for the extraction of VPO from OPMF indicates that the scCO2 extraction technology is less dependent on temperature during the extraction of VPO from OPMF. The physicochemical properties and fatty acids compositions analyses reveal that the scCO2 extracted VPO contains high carotenoids content (982μg/g), low free fatty acids content (0.31wt.%), higher oxidative stability and higher unsaturated fatty acids content.

Studi Molecular Docking dan Evaluasi Farmakokinetik Senyawa Analog Pirazol Turunan Benzen-Sulfonilurea sebagai Inhibitor Enzim Aldose Reduktase and α-Glukosidase Menggunakan Pendekatan In Silico

The pyrazole scaffold modification in various chemical structures on several studies has shown various biopharmacological activities. This study aims to predict the potential inhibition of pyrazole analogs derived benzene-sulfonylurea (4A, 4B, 4E, 5A, 5C, 5D) against the α-glucosidase (3A4A) and aldose reductase (3RX2) enzymes based on a molecular docking approach using Molecular Operating Environment (MOE) 2020.0102 software and evaluate pharmacokinetic profile (ADMET). In this study, the six test compounds were obtained from previous studies that have been proven antihyperglycemic. The results showed that all the 3,5-disubstituted benzene-sulfonylurea derivative pyrazole analogs are predicted to have low inhibitory activity against the α-glucosidase enzyme. Further, all compounds showed good aldose reductase inhibitor activity and had lower binding free energy values ​​than tolrestat as the positive control (-6.82 kcal/mol). Compound 5C has the best potential inhibitory activity against the aldose reductase enzyme compared to the other test compounds, because it has the lowest binding free energy value (-8.76 kcal/mol) and interacts with important residues on the receptor forming four hydrogen bonds, namely the carbonyl group of SO2 with residues Trp111 and His110, and the carbonyl group of the amide with residues His110 and Tyr48, as well as 3 hydrophobic bonds, namely a pyrazole ring with residues Leu300, Trp219 and a furan ring with Phe122. ADMET properties of the compounds are also predicted. This information provides an opportunity for a 5C compound as an aldose reductase inhibitor agent to develop drug candidates with better and safer activities.

Elucidating the binding dynamics and structural impacts of Pt(II) and Pd(II) complexes on human serum albumin: A comprehensive spectroscopic and computational study

The binding of drugs to plasma proteins, such as human serum albumin (HSA), encompasses two main functions: depot and transport, which are performed by these proteins. This binding has significant pharmacodynamic and pharmacokinetic consequences. 2-(furan-2-yl)-1H-imidazo[4,5-f][1,10]phenanthroline 1,2-diamino cyclohexane platinum (Pt(II)) or palladium (Pd(II)) complexes, have a similar structure. These new synthetic complexes have desirable anticancer activity, and the binding of these complexes with HSA was investigated. Spectroscopic and thermodynamic analyses indicate that the interactions between HSA and the complexes occur spontaneously with the static-dynamic quenching mechanism. However, the interactions are primarily driven by noncovalent forces such as hydrophobic interactions and π–π stacking, as evidenced by the positive enthalpy and entropy values associated with these complexes. In the circular dichroism (CD) results, HSA had fewer structural changes with the addition of the Pt(II) than the Pd(II) complex. Docking studies were performed at three Sudlow sites, I, II, and III, to identify the complex’s binding site on HSA. The reactive sites of HSA to Pt(II) and Pd(II) complexes mainly reside within its hydrophobic cavity in domain II (site II). Furthermore, molecular dynamics simulations showed low RMSD, Rg, and binding energy values during the 400 ns for the Pt(II) complex. The results suggest that the connection between the Pt(II) complex and HSA is reversible. The Pt(II) complex was a more desirable candidate than the Pd(II) complex. The results of the experimental methods are consistent with those of dynamic simulation and molecular docking methods, indicating that HSA is more stable in the presence of the Pt(II) complex.

Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology.

Looking for novel outstanding performance materials suitable for organic solar cells, we constructed a range of non-fullerene acceptors (NFAs) evolved from the recently synthesized acceptor molecule identified as DICTIF, structured around fluorene core where 2-(2,3-dihydro-3-oxo-1H-inden-1-ylidene) propanedinitrile presented the terminals end-groups. Employing density functional theory (DFT) and time dependent-DFT (TD-DFT) simulations, we have simulated the impact of altering the end groups of DICTIF molecule by five assorted acceptors molecules, for the purpose of exploring their opto-electronic properties and their performance in organic solar cell (OSC) applications. We proved that the designed non-fullerene acceptors provide enhanced efficiency compared to the synthesized molecule, such as planar geometries and narrower energy gap ranging from 1.51 to 1.95 eV. A red shift in absorption was observed for all tailored molecules (λmax = 583.5-711.4 nm) as compared to the reference molecule (λmax = 578 nm).Various decisive factors such as frontier molecular orbitals (FMOs), exciton binding energy (EB), absorption maximum (λmax), open circuit voltage (VOC), reorganization energies (RE), transition density matrix (TDM), reduced density gradient (RDG), and electron-hole overlap have also been computed for analyzing the performance of NFAs. Low reorganizational energy values facilitate charge mobility which improves the conductivity of all the designed molecules. This study showed that our novel tailored molecules might be suitable candidates for the fabrication of highly efficient photovoltaic materials. After testing various hybrid functionals, optimized geometries were assigned using DFT HSEH1PBE/6-31G(d) level of theory. Electronic excitations and absorption spectra were investigated using the TD-DFT MPW1PW91/6-31G(d) level of theory. We ascertained that HSEH1PBE/6-31G(d) level of theory yield the closest calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of the DICTIF to the corresponding experimental ones and that TD-MPW1PW91//6-31G(d) was the most suitable level of theory for exploring electronic excitations and finding the maximum of absorption (λmax).

Effect of Processing and Storage of Very-Low-Sugar Apple Jams Prepared with Sugar Substitution by Steviol Glycosides on Chosen Physicochemical Attributes and Sensory and Microbiological Quality

Consumers have become more aware of the impact of nutrition on health, paying attention to the composition and origin of food and looking for natural products. There is a trend towards a “healthy” diet with low-energy foods and a preference for healthier alternatives. This study aimed to assess the technological quality and food safety of very-low-sugar apple jams with steviol glycosides substituting sugar in various quantities. Apple jam variants with SG substitution at concentrations of 30, 50, and 80% selected in preliminary studies were subjected to physicochemical, sensory, and microbiological analyses during storage for 3 and 6 months. The studied jams were sensorily acceptable, and no significant changes in the technological quality of the products were observed, apart from color darkening. The microbiological quality during storage for 3 and 6 months was also satisfactory. The use of a natural sweetener, steviol glycosides, in the production of apple jam was shown to be satisfactory. It resulted in a product with taste and odor similar to conventional jam but with a low energy value. This product is suitable for people with diabetes, people on a restrictive diet, or those who pay attention to a product’s natural features, in line with the clean-label trend.

Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies

The objective of this research work is the study of the inhibitory effect of Warionia saharea essential oil (WSEO) on the corrosion of mild steel (MS) in molar HCl solution, employing both experimental and theoretical methods. This inhibitory effect (IE) has been evaluated by using a combination of weight loss measurements (LW) and various electrochemical methods, such as open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) experiments. The LW results indicated that IE increased with inhibitor concentration, reaching 83.34% at 3.00 g/L. The PDP analysis suggested that WSEO functions as a mixed inhibitor, while in the EIS results the Rct values increased with inhibitor concentration to reach 165.8 Ω cm2 at 2.00 g/L, suggesting a defensive film formation by WSEO molecules over the metallic surface. The thermodynamic study demonstrated that the WSEO molecules adsorption on the MS surface followed a Langmuir isotherm, involving mixed physical and chemical (physicochemical) adsorption on the MS surface. Theoretical methods, including density functional theory (DFT) and molecular dynamics (MD) simulations, were employed to elucidate the inhibition mechanisms of the three main components of WSEO. The quantum chemical analysis, using density functional theory (DFT) and molecular dynamics (MD) simulations, showed a low ΔEgap value of 6.30 eV and a low adsorption energy (Eads) value on an Fe (110) substrate of −258 Kcal/mol for (E)-Nerolidol, indicating the significant contribution of this molecule to the overall corrosion inhibition effect of WSEO. The scanning electron microscope (SEM) analysis verified the presence of a protective film formed by the inhibitor on the MS surface. This study highlights the potential of WSEO as a sustainable and green corrosion inhibitor in acidic environments.

Synthesis and characterization of a zinc-triazole coordination complex with potent antimicrobial and anticancer properties

The synthesis, characterization, and biological appraisement of a novel coordination compound [Zn(C4N4H5O)2(H2O)2]Cl have been comprehensively studied. The compound was synthesized using N-(1H-1,2,4-triazol-3-yl) acetamide and ZnCl2·6H2O, yielding a product characterized by FT-IR, elemental analysis, thermogravimetric analysis (TGA), and single crystal X-ray diffraction. FT-IR spectra confirmed the successful coordination of the ligand to the zinc ion, with significant shifts in characteristic absorption bands such as CO (1685 cm⁻¹), CN (1624 cm⁻¹), and NH (3394 cm⁻¹). Single crystal X-ray diffraction analyses revealed that the complex crystallized in the monoclinic system with space group P21/c and forms six-membered chelate rings. The unit cell parameters were a = 6.0595(3) Å, b = 14.2956(7) Å, c = 9.4762(4) Å, and β = 93.275(4)°. Thermal analysis showed that the complex undergoes stepwise decomposition with significant mass losses at various temperature intervals, including an overall mass loss of 71.09 % between 200 °C and 885 °C. Molecular docking studies indicated strong interactions between the [Zn(C4N4H5O)2(H2O)2]Cl complex and the 6QF6 cancer-related protein antigen A4, with low binding energy values (-9.32 to -8.44 kcal/mol) suggesting high binding affinity and potential biological activity. In vitro antimicrobial screening against several pathogenic microorganisms, viz. both gram-positive and gram-negative bacteria, demonstrated that the [Zn(C4N4H5O)2(H2O)2]Cl complex exhibited superior antibacterial activity, with inhibition zone diameters of 15.3 ± 0.47 mm for Bacillus subtilis and 24.17±0.56 mm for Agrobacterium tumefaciens, compared to N-(1H-1,2,4-triazol-3-yl) acetamide alone and some standard antibiotics. These findings highlight the [Zn(C4N4H5O)2(H2O)2]Cl complex as a promising candidate for developing new antimicrobial and anticancer agents, providing a foundation for further research and potential therapeutic applications.

New Quinoline Derivatives and their Antimicrobial Potential Against Candida Albicans and Staphylococcus Aureus

AbstractAntimicrobial resistance is a pressing global health concern, demanding the development of novel antimicrobial agents. Quinoline derivatives emerge as promising candidates with their diverse chemical structures and recognized bioactive properties. This study aimed to investigate the antimicrobial potency of newly synthesized quinoline derivatives against Candida albicans and five bacterial strains, which are responsible for various infections and have exhibited varying degrees of antibiotic resistance. A series of quinoline derivatives were synthesized through simple structural modifications, such as the inclusion of nitro, amino, and hydrazino groups, or using the molecular hybridization strategy, involving the combination of quinoline and 1,2,3‐triazoles. None of the compounds showed promising activity against the bacterial strains. However, a promising fungistatic effect was observed against C. albicans. In this test, two of the compounds showed lower MIC values than fluconazole (25 μg/mL). In addition, the most promising compounds showed high affinity for the enzyme lanosterol 14 alpha demethylase, due to the low energy values found (−7.6 and −8.2 kcal/mol). Our study offers new avenues for future drug development in the fight against antimicrobial resistance.

Facile synthesis, SC-XRD, spectroscopic characterization & key electronic properties of nicotinaldehyde based scaffolds

Currently, pyridine based derivatives (TFMPN, BPN, and APN) have been synthesized using the Suzuki Miyaura coupling reaction and their structural confirmation was ensured by various spectroscopic techniques like UV–Visible, NMR (1H and 13C), and single crystal X-ray diffraction (SC-XRD) studies. After structural elucidation the key electronic properties of the synthesized derivatives were investigated through DFT/TD-DFT approaches at the M06/6–31 G (d, p) functional. The FMOs analysis showed effective charge transmission from HOMO towards LUMO, additionally reinforced by TDM and DOS analyses. Global reactivity parameters (GRPs) verified high softness along with substantial reactivity in TFMPN, BPN, and APN. Moreover, the low values of binding energy (Eb = 1.022–1.778 eV) demonstrate a higher exciton dissociation rate along with better hole movement. Among the chromophores listed above, BPN is regarded as the best due to its lowest energy gap (4.628 eV), maximum absorption maxima (344.429 nm), and softness (0.216 eV) characteristics therefore, it exhibits effective key electronic properties among all entitled chromophores.