Acid Groups Research Articles

Roadmap for Designing Donor-π-Acceptor Fluorophores in UV-Vis and NIR Regions: Synthesis, Optical Properties and Applications.

Donor acceptor (D-π-A) fluorophores containing a donor unit and an acceptor moiety at each end connected by a conjugated linker gained attention in the last decade due to their conjugated system and ease of tunability. These features make them good candidates for various applications such as bioimaging, photovoltaic devices and nonlinear optical materials. Upon excitation of the D-π-A fluorophore, intramolecular charge transfer (ICT) occurs, and it polarizes the molecule resulting in the 'push-pull' system. The emission wavelengths of fluorophores can be altered from UV-vis to NIR region by modifying the donor unit, acceptor moiety and the π linker between them. The NIR emitting fluorophores with restricted molecular rotations are used in aggregation-induced emission (AIE). D-π-A fluorophores with carboxylic acid and cyano groups are preferred in photovoltaic applications, and fluorophores with large surface area are used for two photon absorbing applications. Herein, we report the synthesis, optical properties, and applications of various D-π-A fluorophores in UV-vis and NIR region.

Highly electroactive thiazolium [5,4-d]thiazol-2,5-dicarboxylicacid-silver electrochemiluminescent metal-organic frameworks: synthesis, properties and application in glutathione detection.

Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid (H2Thz), a thiazolothiazole (TTz) derivative with carboxylic acid groups, was synthesized as a ligand for the creation of five MOFs, each associated with distinct metal ions including Ag+, Mn2+, Co2+, Zn2+, and Cu2+. The cathodic electrochemiluminescence (ECL) of H2Thz and the resulting MOFs was investigated. H2Thz was found to generate ECL signals, but this process was heavily reliant on potassium persulfate (K2S2O8) as a co-reactant. However, the Ag-MOF, formed with H2Thz as the ligand, exhibited substantial ECL signals without the need for any co-reactant, which is different from other metal-containing MOFs. The smaller band gap, higher electron mobility and the unique electrocatalytic activity of Ag+ ions were confirmed to be the reasons for the excellent ECL performance of Ag-MOF. The interaction between thiol group of glutathione (GSH) and Ag-MOF suppressed the ECL signal of the Ag-MOF-K2S2O8 system. Based on this, a sensitive ECL method for GSH was developed and effectively utilized for GSH quantification in cell lysates.

Preparation, Evaluation, In vitro Anti-diabetic and Stability Studies of Glibenclamide Loaded Cocrystals

Background: Glibenclamide (BCS Class–II .Drug) has poor solubility and high permeability. In the co-crystallization technique, drugs are combined with a suitable coformer via Hbonding. Glibenclamide cocrystals have been prepared with various coformers but glibenclamide cocrystals with vanillic acid have not been prepared yet. Objective: To prepare glibenclamide cocrystals with vanillic acid coformer and evaluate them using various techniques, along with in vivo antidiabetic studies and stability studies. Method: Cocrystals containing glibenclamide were produced with vanillic acid coformer by the solvent evaporation method in a 1:1 molar ratio. Result: In FTIR analysis, an H-bond is formed between the amide group of the drug and the carboxylic acid group of the coformer. With the help of DSC and HSM, the melting point of cocrystals was observed at a different point compared to the melting point of glibenclamide drug and vanillic acid coformer. In the XRD analysis of cocrystals, peaks with high intensity were observed at different points than that of the drug and coformer, confirming the crystalline nature of the formulation. During in vitro dissolution studies, cocrystals showed a better dissolution profile compared to the marketed formulation and the pure drug in both acidic and alkaline media. In vivo anti- diabetic studies were conducted using male Wistar rats, confirming that the glucose reduction percentage from cocrystals was more than that of the pure drug. During stability studies, no significant changes occurred in the dissolution profile of the formulation, which indicated that the formulation was stable after storage at an ambient temperature. Conclusion: The results obtained from various characterization techniques indicate that glibenclamide cocrystals formed from vanillic acid enhance the solubility of glibenclamide.

Long-term fasting induces a remodelling of fatty acid composition in erythrocyte membranes.

Long-term fasting (LF) activates an adaptative response to switch metabolic fuels from food glucose to lipids stored in adipose tissues. The increase in free fatty acid (FFA) oxidation during fasting triggers health benefits. We questioned if the changes in lipid metabolism during LF could affect lipids in cell membranes in humans. We thus analysed the FA composition in erythrocyte membranes (EM) during 12.6 ± 3.5 days of LF and 1 month after food reintroduction. A total of 98 subjects out of three single-arm interventional studies underwent a medical supervised long-term fasting (12.6 ± 3.5 days) programme. The distribution pattern of 26 FA as well as the HS-Omega-3 Index were assessed in the EM using gas chromatography. Eighteen of 26 FA showed significant changes. Within the group of saturated FA, myristic (14:0) and stearic acid (18:0) decreased while palmitic (16:0) and arachid acid (20:0) increased. While most monounsaturated FA increased, trans fatty acids decreased or remained unchanged. Within the polyunsaturated FA, arachidonic (20:4n6) and docosahexaenoic (22:6n3) acid increased, while linoleic (18:2n6), alpha-linolenic (18:3n3) and eicosapentaenoic acid (20:5n3) decreased. Consequently, the HS-Omega-3 Index increased. 11 out of the 18 FA with significant changes returned to baseline levels 1 month afterwards. Levels of linoleic and alpha-linolenic acid increased over baseline levels. Long-term fasting triggers changes in the FA composition of EM.

Ring-Opening Polymerization of Surface Ligands Enables Versatile Optical Patterning and Form Factor Flexibility in Quantum Dot Assemblies.

The evolution of display technologies is rapidly transitioning from traditional screens to advanced augmented reality (AR)/virtual reality (VR) and wearable devices, where quantum dots (QDs) serve as crucial pure-color emitters. While solution processing efficiently forms QD solids, challenges emerge in subsequent stages, such as layer deposition, etching, and solvent immersion. These issues become especially pronounced when developing diverse form factors, necessitating innovative patterning methods that are both reversible and sustainable. Herein, a novel approach utilizing lipoic acid (LA) as a ligand is presented, featuring a carboxylic acid group for QD surface attachment and a reversible disulfide ring structure. Upon i-line UV exposure, the LA ligand initiates ring-opening polymerization (ROP), crosslinking the QDs and enhances their solvent resistance. This method enables precise full-color QD patterns with feature sizes as small as 3µm and pixel densities exceeding 3788 ppi. Additionally, it supports the fabrication of stretchable QD composites using LA-derived monomers. The reversible ROP process allows for flexibility, self-healing, and QD recovery, promoting sustainability and expanding QD applications for ultra-fine patterning and on-silicon displays.

Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells

AbstractUtilizing ionic liquids in proton exchange membranes can greatly enhance the performance of fuel cells, enabling their application in high‐temperature and dry conditions. Further advancements in this field depend on a fundamental comprehension of their structural characteristics. This study focuses on the sulfonated poly(ether ether ketone) (SPEEK)‐1‐butyl‐3‐methylimidazolium trifluoromethanesulfonate [BMIm][OTf] composite membrane system. Effects of sulfonation degree, ionic liquid content, and temperature on the structure and conductivity of the composite membrane are investigated by dissipative particle dynamics (DPD) and molecular dynamics (MD) simulations. Results show that [BMIm][OTf] is predominantly distributed around the sulfonic acid groups of SPEEK. At an optimal sulfonation degree and ionic liquid content, interconnected ionic liquid channels can be formed. Nevertheless, an excessively high sulfonation degree may jeopardize the stability of the membrane structure. Moreover, the aggregation of ionic liquid occurs at a high level of ionic liquid content, which hinders the efficient transfer of protons. Generally, increasing the temperature is more conducive to the formation of monodisperse ionic liquid channels within the SPEEK‐[BMIm][OTf] composite membrane; however, overhigh temperature may compromise the integrity of the composite membrane structure. The findings of this study offer molecular insights for the development of high‐temperature proton exchange membrane fuel cell systems.

PIII/PV═O Redox Catalysis Mediated Thioesterification of Carboxylic Acids with Disulfides under Air Conditions.

An efficient organophosphorus-catalyzed thiocarbonylation reaction of disulfides with carboxylic acids under air conditions was described. Various functional groups on carboxylic acids and disulfides can be tolerated under the present reaction conditions, affording thioesters in good to excellent yields. This method exhibited excellent chemoselectivity and can be applied for the late-stage functionalization of drug molecules containing a carboxylic acid group.

Effect of Polymer Network Architecture on Adsorption Kinetics at Liquid-Liquid Interfaces: A Comparison Between Poly(NIPAM-co-AA) Copolymer Microgels and Interpenetrating Network Microgels.

Understanding the adsorption features of polymer microgels with different chemical compositions and structures is crucial in studying the mechanisms of respective emulsion stabilization. Specifically, the use of stimuli-responsive particles can introduce new properties and broaden the application range of such complex systems. Recently, we demonstrated that emulsions stabilized by microgels composed of interpenetrating networks (IPNs) of poly-N-isopropylacrylamide (PNIPAM) and polyacrylic acid (PAA) exhibit higher colloidal stability upon heating compared to PNIPAM homopolymer and other relevant PNIPAM-based copolymer counterparts. In the present work, using pendant drop tensiometry, we studied the evolution of water-tetradecane interfacial tension during the adsorption of PNIPAM-PAA IPN particles, comparing them with single-network P-(NIPAM-co-AA) and PNIPAM microgels. The results showed that, despite having the same chemical composition, copolymer particles exhibit completely different adsorption behavior in comparison to other microgel architectures. The observed disparity can be attributed to the nonuniform distribution of charged acrylic acid groups within the P-(NIPAM-co-AA) network obtained through precipitation polymerization. Oppositely, the presence of IPN architecture provides a uniform distribution of different monomers inside respective microgels. Additionally, hydrogen bonding between PNIPAM and PAA subchains appears to reduce the electrostatic energy barrier, enhancing the ability of IPN particles to successfully cover the liquid interface. Overall, our findings confirm the efficiency of using PNIPAM-PAA IPN microgels for the preparation of oil-in-water emulsions and their stability, even when the temperature rises above the lower critical solution temperature of PNIPAM.

Catalytic Effects of Different Metal Salts on Cotton Waste Textiles by Pyrolysis: Pyrolysis Behavior and Properties of Activated Carbon

This study was conducted to explore the catalytic effects of different metal salts on the pyrolysis behavior of cotton waste textiles (CWTs) and the properties of their activated carbons (ACs). The decomposition characteristics of CWTs with Zn, Fe, and Cu salts were studied by thermogravimetric analysis (TGA) to analyze the catalytic effects. The physical and chemical characteristic differences of the ACs were detected with SEM-EDS, BET, FTIR, and XPS. The results show that metal salts reduced the decomposition temperature of the CWTs and improved the pore structures and specific surface areas of the activated carbons (ACs). The ACs produced abundant acidic surface functional groups on their surfaces, which facilitated the selective adsorption of pollutants. This study indicates that cotton waste textile biochar treated with metal salts may be a promising adsorbent for the removal of heavy metals and organic pollutants.

Molecular Design of Hole-Collecting Materials for Co-Deposition Processed Perovskite Solar Cells: A Tripodal Triazatruxene Derivative with Carboxylic Acid Groups.

High-performance and cost-effective hole-collecting materials (HCMs) are indispensable for commercially viable perovskite solar cells (PSCs). Here, we report an anchorable HCM composed of a triazatruxene core connected with three alkyl carboxylic acid groups (3CATAT-C3). In contrast to the phosphonic acid-containing tripodal analog (3PATAT-C3), 3CATAT-C3 molecules can form a hydrophilic monolayer on a transparent conducting oxide surface, which is beneficial for subsequent perovskite film deposition in the traditional layer-by-layer fabrication process. More importantly, the larger diffusion coefficient and higher surface energy make 3CATAT-C3 suitable for the simplified, cost-effective one-step co-deposition process in which 3CATAT-C3 was directly added as part of the perovskite precursor solution. 3CATAT-C3 is predominantly located at the perovskite bottom surface after spin-coating the mixed precursor solution, facilitating charge extraction. Devices with 3CATAT-C3 fabricated by this co-deposition method exhibit superior performance with a champion power conversion efficiency of over 23%. The unencapsulated devices showed good operational stability (retaining 90% of the initial output after 100 h), thermal durability (retaining 95% of the initial value after heating at 105 °C under air), and excellent storage stability (showing no drop in performance over 8000 h). Based on the results of time-of-flight secondary-ion mass spectroscopy (ToF-SIMS) and diffusion order nuclear magnetic resonance spectroscopy (DOSY), we elucidated the effect of anchoring groups on the performance of the tripodal HCMs in PSCs as well as the mechanism of the co-deposition fabrication process. Our findings provide valuable insights for the molecular design of multifunctional hole-collecting materials, further advancing the performance of perovskite solar cells.

Analysis of the NMR Parameters Shielding and Spin-Spin Coupling Constants of Glycine Conformers.

In this study, we worked at the CCSD/aug-cc-pVTZ level to obtain the conformers of glycine in its neutral and zwitterionic forms in the gas and water phases. We then computed the NMR properties (spin-spin coupling constants and nuclear magnetic shieldings) at the SOPPA/aug-cc-pVTZ-J level. We attempt to elucidate the apparent discrepancy arising from two previous works by Valverde et al. [J. Chem. Phys., 2018, 148, 024305] and Caputo and Provasi [Sci, 2021, 3, 41]. Our optimized structures align with previous theoretical predictions, although some geometries were not found. Additionally, our results suggest that in the gas phase the Δ 1J(O,C) = 1J(Ocis,CO) - 1J(Otrans,CO) is positive when the acid group is in the trans conformation and negative in the cis conformation; however, this trend is not well reproduced in water. From magnetic shielding calculations, we cannot distinguish between an O-H in the cis or trans conformation.

Magnetic nano-sized solid acid catalyst bearing sulfonic acid groups for biodiesel synthesis and oxidation of sulfides

In this study, the AlFe2O4@n-Pr@Et-SO3H heterogeneous catalyst was successfully synthesized and utilized to produce biodiesel from oleic acid through an esterification process and to oxidize sulfides. To examine the physicochemical characteristics of the AlFe2O4@n-Pr@Et-SO3H nanomaterial, a variety of advanced techniques were employed, including Fourier Transform infrared spectroscopy (FT-IR), Field emission scanning electron microscopy (FE-SEM), Energy dispersive X-ray spectroscopy (EDX), Vibrating sample magnetometer (VSM), Elemental Mapping, Transmission electron microscopy (TEM), Inductively coupled plasma (ICP), and X-ray diffraction (XRD). The AlFe2O4@n-Pr@Et-SO3H materials demonstrated excellent performance in both the esterification of oleic acid and the oxidation of sulfides. Moreover, the catalyst can be easily recovered and reused multiple times without a significant reduction in its effectiveness.

From Infection to Tumor: Exploring the Therapeutic Potential of Ciprofloxacin Derivatives as Anticancer Agents.

Ciprofloxacin, a widely used second-generation fluoroquinolone for treating bacterial infections, has recently shown notable anticancer properties. This review explores progress in developing ciprofloxacin derivatives with anticancer properties, emphasizing key structural changes that improve their therapeutic effectiveness by modifying the basic group at position 7, the carboxylic acid group at position 3, or both. It further investigates the mechanisms by which these derivatives fight cancer, such as inducing apoptosis, arresting the cell cycle, inhibiting topoisomerase I and II, preventing tubulin polymerization, suppressing interleukin 6, blocking thymidine phosphorylase, inhibiting multidrug resistance proteins, and hindering angiogenesis. Additionally, it outlines their future directions, such as enhancing their efficacy, selectivity, and investigating potential synergy with other chemotherapeutic agents, offering a promising avenue for developing new therapies for cancer.

Liver fatty acid binding protein FABP1 transfers substrates to cytochrome P450 4A11 for catalysis.

Cytochrome P450 (P450) 4A11 is a human P450 family 4 ω-oxidase that selectively catalyzes the hydroxylation of the terminal methyl group of fatty acids. Cytosolic lipids are the substrates for the enzyme but are considered to be primarily bound in cells by liver fatty acid binding protein (FABP1). Lipid binding to recombinant FABP1 with a fluorophore displacement assay showed substantial preference of FABP1 for ≥16-carbon fatty acids (Kd < 70 nM). Comparison of palmitate binding studies revealed that FABP1 bound the lipid >100-fold more tightly than P450 4A11. Tight binding of P450 4A11 to Alexa-488 dye-labeled FABP1 was observed in fluorescence assays, and the interaction was dependent on ionic strength (Kd 3-124 nM). Kinetic studies with Alexa-FABP1 indicated that the rate of protein-protein association is fast (∼2 s-1), and a palmitate delivery experiment suggested that substrate transfer (from FABP1 to P450) is not rate-limiting. From these results we constructed a kinetic model of the FABP1-P450 interaction and applied it to a catalytic study of FABP1 on P450 4A11 palmitate ω-hydroxylation, the results of which conclusively rejected the free ligand hypothesis. Our results are explained by a direct transfer model in which lipid-bound FABP1 interacts with P450 4A11, transfers the substrate, and a slower P450 conformational change follows to position the molecule in a mode for oxidation. Given the limited free lipid pool in vivo, interaction with FABP1 may be a dominant mechanism by which P450 4A11 accesses its substrates and may offer a novel means to target P450 4A11 activity.

Synergistic oxidative modification and covalent cross-linking for the construction of sesbania gum-based high efficiency dust suppression foam sols.

To effectively utilize sesbania gum in coal dust control and address the limitations of excessive viscosity and mediocre strength, oxidation treatment was used to improve its fluidity. Polyvinyl alcohol (PVA) and sodium trimetaphosphite (STMP) were used to enhance oxidized sesbania gum OSG, and crosslinking technology was used to improve its mechanical stability. This study developed a novel foam dust suppressant OSG-PVA/SDBS by response surface design, and the optimized dust suppressant material exhibited excellent adhesion and curing properties. It was found that sulfonic acid groups (-SO3H) of SDBS gradually congregate to occupy the binding site on the OSG-PVA polymer chain, bolstering the water-locking capacity of the liquid film and the foam stability. Concurrently, the hydrophobic tail chains in SDBS adsorb onto the hydrophobic points on the coal surface, establishing a dual adsorption mechanism. Simulation revealed that the thickness of water molecule absorption layer increased by 11.3 Å under this dual adsorption, strengthening the interaction between coal and water. After repeated wind erosion and rain washing, the coal samples sprayed with OSG-PVA/SDBS exhibited low wind erosion rate (22.64 %) and rain erosion rate (23.22 %). Moreover, the dust suppression rate surpassed 95 % following outdoor application of the suppressant foam. These results offer innovative perspectives and strategies for the research and mitigation of coal dust pollution.

Multifunctional Organic Molecule for Defect Passivation of Perovskite for High-Performance Indoor Solar Cells.

Perovskite solar cells (PSCs) can utilize the residual photons from indoor light and continuously supplement the energy supply for low-power electron devices, thereby showing the great potential for sustainable energy ecosystems. However, the solution-processed perovskites suffer from serious defect stacking within crystal lattices, compromising the low-light efficiency and operational stability. In this study, we designed a multifunctional organometallic salt named sodium sulfanilate (4-ABS), containing both electron-donating amine and sulfonic acid groups to effectively passivate the positively-charged defects, like under-coordinated Pb ions and iodine vacancies. The strong chemical coordination of 4-ABS with the octahedra framework can further regulate the crystallization kinetics of perovskite, facilitating the enlarged crystal sizes with mitigated grain boundaries within films. The synergistic optimization effects on trap suppression and crystallization modulation upon 4-ABS addition can reduce energy loss and mitigate ionic migration under low-light conditions. As a result, the optimized device demonstrated an improved power conversion efficiency from 22.48% to 24.34% and achieved an impressive efficiency of 41.11% under 1000 lux weak light conditions. This research provides an effective defect modulation strategy for synergistically boosting the device efficiency under standard and weak light irradiations.

A New Type of Bioprosthetic Heart Valve: Synergistic Modification with Anticoagulant Polysaccharides and Anti-inflammatory Drugs.

Valvular heart disease (VHD) poses a significant threat to human health, and the transcatheter heart valve replacement (THVR) is the best treatment for severe VHD. Currently, the glutaraldehyde cross-linked commercial bioprosthetic heart valves (BHVs) remain the first choice for THVR. However, the cross-linking by glutaraldehyde exhibits several drawbacks, including calcification, inflammatory reactions, and difficult endothelialization, which limits the longevity and applicability of BHVs. In this study, λ-carrageenan with anticoagulant function was modified by carboxymethylation into carboxymethyl λ-carrageenan (CM-λC); subsequently, CM-λC was used as a cross-linking agent to stabilize decellularized bovine pericardial tissue through amide bonds formed by a 1-(3-(Dimethylamino)propyl)-3-ethylcarbodiimide/N-Hydroxysuccinimide (EDC/NHS)-catalyzed reaction between the amino functional groups within pericardium and the carboxyl group located on CM-λC. Lastly, the inclusion complex (CD/Rutin) (formed by encapsulating the rutin molecule through the hydrophobic cavity of the mono-(6-ethylenediamine-6-deoxy)-β-cyclodextrin) was immobilized onto above BHVs materials (λCar-BP) through the amidation reaction. The treated sample exhibited mechanical properties and collagen stability similar to those of GA-BP, except for improved flexibility. Because of the presence of sulfonic acid groups and absence of aldehyde group as well as the Rutin release from CD/Rutin immobilized onto BHVs, the hemocompatibility, anti-inflammatory, HUVEC-cytocompatibility, and anticalcification properties, of the CM-λC-fixed BP modified with CD/Rutin was significantly better than that of GA-BP. In summary, this nonaldehyde-based natural polysaccharide cross-linking strategy utilizing the combination of CM-λC and CD/Rutin provides a novel solution to obtain BHVs with durable and stable anticoagulant, anticalcification, and anti-inflammatory properties, and has a wide range of potential applications in improving the various properties of BHVs.

Tin(IV)Porphyrin-Based Porous Coordination Polymers as Efficient Visible Light Photocatalyst for Wastewater Remediation.

Two porphyrin-based polymeric frameworks, SnP-BTC and SnP-BTB, as visible light photocatalysts for wastewater remediation were prepared by the solvothermal reaction of trans-dihydroxo-[5,15,10,20-tetrakis(phenyl)porphyrinato]tin(IV) (SnP) with 1,3,5-benzenetricarboxylic acid (H3BTC) and 1,3,5-tris(4-carboxyphenyl)benzene (H3BTB), respectively. The strong bond between the carboxylic acid group of H3BTC and H3BTB with the axial hydroxyl moiety of SnP leads to the formation of highly stable polymeric architectures. Incorporating the carboxylic acid group onto the surface of SnP changes the conformational frameworks as well as produces rigid structural transformation that includes permanent porosity, good thermodynamic stability, interesting morphology, and excellent photocatalytic degradation activity against AM dye and TC antibiotic under visible light irradiation. The photocatalytic degradation activities of AM dye were found to be 95% by SnP-BTB and 87% by SnP-BTC within 80 min. Within 60 min of visible light exposure, the photocatalytic degradation activities of TC antibiotic were found to be 70% by SnP-BTB and 60% by SnP-BTC. The enhanced catalytic photodegradation performances of SnP-BTB and SnP-BTC were attributed to the synergistic effect between SnP and carboxylic acid groups. The carboxylic acid connectors strongly resist the separation of SnP from the surface of SnP-BTB and SnP-BTC during the photodegradation experiments. Therefore, the high degradation rate and low catalyst loading make SnP-BTB or SnP-BTC more efficient than other reported catalysts. Thus, the present investigations on the porphyrin-based photocatalysts hold great promise in tackling the treatment of dyeing wastewater.

The Influence of the Acyl Side Chain on Pyrene Excimer Formation as a Model for Asphaltene Aggregation

Asphaltene aggregation mechanism is still a nebulous and controversial issue. Many authors argue that the aggregation of its components is due to p-stacking interactions, nonetheless, alkyl chains, heteroatoms, and even acidic groups are also constituents of asphaltenes and can play an important role in the chemistry of asphaltene. Excimers from pyrene are easily detected by fluorescence and were used in the current study to probe the effect of the side chain on the p-stacking capacity of pyrene. Pyrene was acylated with acyl chains varying from two to twelve carbon atoms, and the effect of the variation of the acyl chain length on excimer formation was followed by fluorescence emission spectroscopy. The results revealed that as the side chain grows from two to twelve carbon atoms the excimer/monomer ratio decreases and the excimer heat of formation drops from DH = -6.00 to -1.29 kcal mol-1. Further, the crystal structure of octanoyl pyrene (PC8) indicates that in the crystal structure, the aromatic moiety faces the acyl chain. This result was corroborated by density functional theory (DFT) calculations. Finally, the results were compared with two different asphaltenes and indicate that p-stacking cannot be assumed as the main driving force for asphaltene aggregation.

The Influence of Concurrent Autoimmune Thyroiditis on the Cardiometabolic Consequences of Cabergoline in Postmenopausal Women.

Background: Untreated hyperprolactinemia and autoimmune thyroiditis (Hashimoto's disease) seem to increase cardiometabolic risk. The cardiometabolic effects of cabergoline were less significant in young women with concurrent euthyroid Hashimoto's illness. This study sought to investigate if the detrimental effects of this condition on cabergoline efficacy are also evident in postmenopausal women. Methods: The study comprised 50 postmenopausal women exhibiting increased prolactin levels, with half qualifying for euthyroid Hashimoto's illness. The subjects with thyroid autoimmunity were matched with those without thyroid disease according to age, body mass index, and prolactin levels. In addition to prolactin, we assessed thyroid-stimulating hormone (TSH), thyroid antibodies, and glucose homeostasis markers: fasting glucose, the homeostatic model assessment 1 of insulin resistance ratio (HOMA1-IR), and glycated hemoglobin (HbA1c). Furthermore, we assessed plasma lipids, plasma uric acid levels, high-sensitivity C-reactive protein (hsCRP), fibrinogen, homocysteine, and the urine albumin-to-creatinine ratio (UACR). The decadal cardiovascular risk was assessed with the Framingham Risk Score (FRS). Results: Before therapy, disparities existed among groups in HOMA1-IR, HDL cholesterol, antibody titers, uric acid, hsCRP, fibrinogen, homocysteine, UACR, and FRS. After six months of treatment, cabergoline successfully corrected prolactin levels (both total and monomeric) in women without thyroid disorders. This normalization correlated with decreases in HOMA1-IR, triglycerides, uric acid, hsCRP, fibrinogen, homocysteine, UACR, and FRS, as well as an elevation in HDL cholesterol. In women diagnosed with Hashimoto's disease, cabergoline's effects were limited to a reduction in prolactin levels, HOMA1-IR, and UACR, as well as an elevation in HDL cholesterol, with these alterations being less pronounced compared to women without thyroid illness. Conclusions: The cardiometabolic benefits of cabergoline were associated with the degree of prolactin concentration reduction. In women diagnosed with Hashimoto's disease, connections were noted between baseline levels and treatment-induced alterations in hsCRP. These data indicate that concurrent euthyroid autoimmune thyroiditis mitigates the cardiometabolic consequences of cabergoline.