Aqueous Solvent Research Articles

A new ciprofibrate calcium salt with improved solubility and intrinsic dissolution rate

Ciprofibrate (CIP) is an active pharmaceutical ingredient (API) classified as class II on the basis of biopharmaceutical classification system (BCS), what indicates that it has low solubility in aqueous solvents. The use of API salts has attracted attention due to their improvements in solubility, tolerability, higher rate and extent of absorption, and faster onset of the therapeutic effect. In this work, a new crystalline CIP monohydrated calcium salt (Ca(CIP)2.H2O) was successfully obtained and its crystal structure determined by single crystal X-ray diffraction analysis (SCXRD). Additionally, Ca(CIP)2.H2O was widely characterized by powder X-ray diffraction (PXRD), Fourier-transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and submitted to solubility, intrinsic dissolution and accelerated stability studies. Ca(CIP)2.H2O exhibited higher solubility and dissolution rate than CIP-free form and was stable up to 6 months at 40 °C (75 %RH). Therefore, Ca(CIP)2.H2O may be a viable alternative for use in solid dosage forms.

Ultra-Dilute SnCl4-Catalyzed Conversion of Concentrated Glucose to 5-Hydroxymethylfurfural in Aqueous Deep Eutectic Solvent.

5-Hydroxymethylfurfural(HMF) is a versatile chemical synthesized from glucose dehydration catalyzed by metal chloride (MClx) in deep eutectic solvents (DESs). However, the low glucose concentration and high catalyst dosage hinder large-scale HMF production. Herein, we report an aqueous DES of tetraethylammonium bromide(TEAB)-glucose for converting concentrated glucose (40 wt%, relative to TEAB) using ultra-dilute SnCl4 (0.25 mol%), achieving a 62% yield of HMF. Ultra-dilute MClx-catalyzed selective conversion of glucose is feasible only when combining SnCl4 with Br-based DES, which is elucidated by density functional theory and molecular dynamic calculations. Using SnCl4 is essential due to its higher glucose isomerization activity than AlCl3 and CrCl3, which can be attributed to its low-barrier coordination with glucose and its barrier-free separation from fructose. Halide anions in DESs strongly interact with glucose, hindering the MClx-glucose coordination and thereby reducing MClx's activity for glucose isomerization. Consequently, Br-based DESs facilitate higher activity of MClx than Cl-based DESs, due to the weaker interaction between halide anion and glucose. In addition, we elucidated the side reactions including condensation, polymerization, and isomerization, and proposed a reaction network. Our findings clarify the differential activity of MClx and the impact of halide anions in DESs on MClx's activity.

Synthesis of Polypeptides by Ring-opening Polymerization: A Concise Review

Abstract: The most economical and efficient route to prepare polypeptides from synthetic chemistry is through the Ring-opening Polymerization (ROP) of amino acids using Ncarboxyanhydride (NCA) monomers. Peptide polymers, in contrast to proteins, consist of repeated amino acid units and are comparatively simpler macromolecules. Despite their simplicity, these polypeptides offer a unique combination of beneficial traits found in both synthetic polymers (such as solubility, processability, and rubber elasticity) and natural proteins (including secondary structure, functionality, and biocompatibility). Nevertheless, NCA polymerization faces significant challenges, including intricate monomer purification and the necessity for processing toxic solvents. In this context, this review presents the fundamental principles of this polymer chemistry, the synthesis of NCA monomers, and the different methodologies to access polypeptides by ROP. It also explores the most recent advances in this field of research, with a focus on how new methods enable the use of more reactive initiators and the development of original processes, including the use of aqueous solvents.

Preferential Solvation of Cyclosporin in Aqueous Mixtures of Some Polymeric Cosolvents

Background: Cyclosporin is a cyclic peptide-drug used as immunosuppressant for the prophylaxisof transplant rejection whose physicochemical properties in mixed aqueous solvent systems isstill not well understood. The preferential solvation parameters of cyclosporin in aqueous binarymixtures of diethylene glycol monoethyl ether (DEGME), polyethylene glycol 200 (PEG 200) andpolyethylene glycol 400 (PEG 400) were computed. Methods: Reported mole fraction solubilities of cyclosporin in DEGME-aqueous mixtures,PEG 200-aqueous mixtures, and PEG 400-aqueous mixtures were processed by following theinverse Kirkwood-Buff integrals (IKBI) method as suggested by Marcus and Ben-Naim using somethermodynamic parameters reported in the literature for these aqueous-polymeric mixtures at298.15 K. Results: It is observed that cyclosporin is sensitive to preferential solvation effects in theseaqueous-polymeric binary solvent systems. The preferential solvation parameter by DEGME (δx1,3)is negative in water-rich mixtures but positive in mixtures of 0.12<x1<1.00. It is conjecturablethat hydrophobic hydration around the non-polar methyl and methylene groups of this drug thatcould be present in water-rich mixtures can significantly impact the drug solvation. Otherwise,in mixtures of 0.12<x1<1.00 in DEGME-aqueous mixtures, as well as in almost all the mixtureswith PEGs, the preferential solvation by polymeric cosolvents could be due to the acidic behaviorof cyclosporin in front of ether and hydroxyl oxygen atoms of these polymeric cosolvents. Conclusion: Cyclosporin is preferentially solvated by the polymeric solvents in almost all thestudied mixtures of these aqueous-polymeric binary solvent systems.

Synthesis of Gelatin Methacryloyl Analogs and Their Use in the Fabrication of pH-Responsive Microspheres.

pH-responsive hydrogels have numerous applications in tissue engineering, drug delivery systems, and diagnostics. Gelatin methacryloyl (GelMA) is a biocompatible, semi-synthetic polymer prepared from gelatin. When combined with aqueous solvents, GelMA forms hydrogels that have extensive applications in biomedical engineering. GelMA can be produced with different degrees of methacryloyl substitution; however, the synthesis of this polymer has not been tuned towards producing selectively modified materials for single-component pH-responsive hydrogels. In this work, we have explored two different synthetic routes targeting different gelatin functional groups (amine, hydroxyl, and/or carboxyl) to produce two GelMA analogs: gelatin A methacryloyl glycerylester (polymer A) and gelatin B methacrylamide (polymer B). Polymers A and B were used to fabricate pH-responsive hydrogel microspheres in a flow-focusing microfluidic device. At neutral pH, polymer A and B microspheres displayed an average diameter of ~40 µm. At pH 6, microspheres from polymer A showed a swelling ratio of 159.1 ± 11.5%, while at pH 10, a 288.6 ± 11.6% swelling ratio was recorded for polymer B particles.

Improving the Solubility, Stability, and Bioavailability of Albendazole through Synthetic Salts.

Albendazole (ABZ) is a highly effective yet poorly water-soluble antiparasitic drug known to form salts (ABZ-FMA, ABZ-DTA, and ABZ-HCl) with fumaric acid (FMA), D-tartaric acid (DTA), and hydrochloric acid (HCl). This research utilized a range of analytical techniques, including Fourier transform infrared spectroscopy (FT-IR), nuclear magnetic resonance hydrogen spectroscopy (1H NMR), powder X-ray diffraction (PXRD), dynamic vapor sorption (DVS), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and scanning electron microscopy (SEM), to validate and characterize the solid-state properties of these drug salts. This study also assessed the solubility and intrinsic dissolution rate (IDR) of these salts under different pH conditions compared to the active pharmaceutical ingredient (API) and conducted stability studies. Moreover, the in vivo pharmacokinetic performance of ABZ salt was evaluated. The results of this study reveal that the new solid form of ABZ is primarily associated with amino acid esters and benzimidazole groups, forming intermolecular interactions. All three ABZ salts significantly improved the solubility and dissolution rate of ABZ, with ABZ-HCl demonstrating the optimal performance. Importantly, the drug salt exhibited robust physical stability when exposed to adverse conditions, including strong light irradiation (4500 ± 500 lux), high humidity (92.5 ± 5% relative humidity), elevated temperatures (50 ± 2 °C), and accelerated test conditions (40 °C/75 ± 5% relative humidity). Lastly, the in vivo pharmacokinetic analysis demonstrated that ABZ salt led to a substantial increase in AUC(0-24) and Cmax compared to ABZ. This elevation in solubility in aqueous solvents signifies that ABZ salt exhibits characteristics that can enhance oral bioavailability and pharmacokinetics. These findings provide potential solutions for the development of more effective and innovative drug formulations.

A sustainable zein-based adhesive for various substrates with improved adhesion and stability

Biomass-based adhesives are gaining attention as environmentally friendly alternatives to toxic petroleum-based adhesives. However, biomass-based adhesives exhibit poor adhesive properties and are highly susceptible to failure in humid environments. In this study, a zein-based adhesive with high adhesive strength and good water resistance was prepared by optimizing the solvent composition and adding tannic acid. Adding 10 wt% acetic acid to an aqueous ethanol solvent increased the shear strength by 45.4 % to 3.09 MPa. Moreover, the addition of 6 wt% tannic acid improved the shear strength of the zein-based adhesive in humid environments from 0.63 to 1.58 MPa. The tannic acid-reinforced zein-based adhesive exhibited good adhesive strength in both humid and dry environments, which was maintained for 30 days on glass, and could be applied to a wide range of substrates. Moreover, the adhesive showed an antioxidant activity >94 %, excellent thermal stability, biocompatibility, and antibacterial effect. Therefore, this adhesive has great application prospects in medical, packaging, and other fields.

Experimental study and analysis of CO2 and SO2 absorption in various water-based nanofluids by response surface methodology

The absorption of acidic gases in the oil and gas industries is important due to their toxicity and corrosive effects. Recently, the application of nanofluids based on aqueous or organic solvents as absorbents has been examined by a variety of researchers. In this study, a single bubble column was exploited to study the effect of water-based nanofluids on the absorption processes of SO2 and CO2 using response surface methodology (RSM) based on Box-Behnken three-level experiment design. With this in mind, CO2 and SO2 are separately injected at the bottom of a bubble column filled with one of the nanofluids: Al2O3-water, SiO2-water, or ZnO-water for each experiment. Then, the rate of SO2 or CO2 absorption in the nanofluids has been elucidated. The effect of important parameters including the weight fraction of the nanoparticles (NPs) (0.01, 0.055, and 0.1 wt.%), gas–liquid contact time (150, 300, and 450 s), and the diameter of nozzle for gas injection (0.46, 0.57, and 0.68 mm) have been studied. Results revealed that the maximum molar flux of both gases was observed in the ZnO-water nanofluid, followed by the SiO2-water nanofluid. In addition, increasing the nanoparticle mass fraction and the bubble size causes the molar flux to rise. However, increasing the gas–liquid contact time causes the molar flux of the mentioned gases to decrease. Finally, a set of the accurate equations has been proposed to predict the molar flux of SO2 and CO2 in the various nanofluids assessed in this work.

Gibbs Energy of Cryptand[2.2.2] Transfer from Water to Aqueous Dimethyl Sulfoxide Solvent

We represent the Gibbs energies of cryptand[2.2.2] transfer from water to different composition water–dimethyl sulfoxide solvent. The Gibbs energies were determined by interphase distribution of cryptand[2.2.2] between two immiscible solvents. We conclude, that when the dimethyl sulfoxide concentration increases, the cryptand[2.2.2] solvation is weakening.

A Fluorescent Probe Derived from L‐Tryptophan for Copper (II) Ion Detection in Aqueous Media

AbstractCopper (Cu2+) is a transition metal ion extensively distributed in numerous foodstuffs of both animals and vegetables. An excess intake of Cu2+ ions cause injury, pneumonitis, a disorder in the nervous system, and gastrointestinal problems. Hence, we have developed a simple and novel Schiff base‐based fluorescence sensor for the detection of Cu2+ ions. The sensor, ‐3‐(1H‐indol‐3‐yl)‐2‐((4‐nitrobenzylidene) amino)propanoic acid (INAP), was synthesized from tryptophan and nitrobenzaldehyde by the reflux method and characterized by various analytical methods. The prepared INAP acted as a chemical sensor and displayed outstanding sensitivity and choosiness characteristics for Cu2+ ions an aqueous solvent. In the presence of Cu2+, it demonstrated a fluorescence change in an aqueous medium with a “turn‐off” phenomenon via complex‐mediated energy transfer characteristics, and the method of continuous variation suggested a 1 : 2 complex formation of the metal ion with INAP. The LOD of the sensor system was calculated to be 1.3 μM for the Cu2+ ion. In addition, the INAP fluorescent probe was applied to tap water samples and found acceptable recoveries. These results suggest that the newly fabricated sensor system would be explored as a chemosensor for the recognition of Cu2+ ions in environmental samples.

Green and sustainable extraction of phycocyanin from Spirulina platensis by temperature-sensitive polymer-based aqueous two-phase system and mechanism study

In this study, a sustainable and environmentally friendly method was developed for the enrichment and purification of phycocyanin from Spirulina platensis. This was achieved by utilizing a temperature-sensitive polymer, Pluronic F68, in an aqueous two-phase solvent system. The phase behavior of the temperature-sensitive polymer-based biphasic system was evaluated. The extraction conditions were optimized by both single-factor experiments and response surface methodology. Under the optimal conditions, the upper polymer-rich phase was recycled for sustainable phycocyanin extraction, resulting in a grade of 3.23 during the third extraction cycle. Pluronic F68 could be efficiently recovered and reused during the extraction process. The interaction mechanism between Pluronic F68 and phycocyanin was systematically studied using FT-IR and fluorescence analysis. This was further complemented by static and dynamic calculation of molecular motion through molecular docking and molecular dynamics simulation, indicating that hydrophobic segment of Pluronic F68 played a key role in the binding process with phycocyanin.

Revisiting the phase transition of PbF2 in solution

The β → α phase transition of PbF2 driven by hydroxide ions was studied in aqueous solution, and by characterizing the crystal phase and morphology during the transformation process. The phase transformation of PbF2 is essentially a process of dissolving and re-precipitating. The phase transition from β-PbF2 to α-PbF2 in aqueous solvent was conducted by adjusting the pH value of the solution. β-PbF2 was stable when immersed in aqueous solutions with pH varying from 1 to 5, and β-PbF2 transformed into α-PbF2 when the pH of the aqueous solution varied from 6 to 9. β-PbF2 cannot transform to α-PbF2 in a non-aqueous solvent (weak polarity solvents) due to poor solubility of β-PbF2. Pure crystalline phase PbF2 (α and β) was synthesized in aqueous solutions by controlling the concentration of hydroxide ions and in a non-aqueous solvent (weak polarity solvent) by controlling the molar concentration ratio of fluoride to lead ions.

Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure

Electrolytes play a crucial role in enhancing the performance of energy storage devices, including batteries and supercapacitors. However, traditional electrolytes, such as aqueous solutions, organic solvents, and ionic liquids, exhibit inherent limitations and challenges. Deep eutectic solvents have recently emerged as promising alternatives due to their environmentally friendly nature and favorable properties. Despite their widespread applications in various domains, their potential as electrolytes remains relatively underexplored. This study investigates three distinct types of deep eutectic solvents derived from different isomers of butanediols combined with choline chloride. Ab initio molecular dynamics simulations are employed to analyze the microstructure of these deep eutectic solvents, focusing on non-covalent electrostatic interactions, hydrogen bonding patterns, and vibrational spectra. The results reveal significant differences in the structural configuration of hydrogen bond acceptors and hydrogen bond donors and their interactions within the deep eutectic solvents. Specifically, the positioning of functional groups in hydrogen bond donors significantly impacts the hydrogen bonding network and the interaction with monoatomic ions. Moreover, the vibrational spectra analysis highlights the existence of hydrogen bonds involving stretching modes of the OH group, as evidenced by redshift deviations. Overall, this study provides valuable insights into the unique features of deep eutectic solvents as potential electrolytes for energy storage applications. The comprehensive analysis of their microstructure and vibrational properties enhances our understanding of deep eutectic solvent utilization and opens avenues for further research in sustainable energy storage.

Unraveling the Solvent Regulation in the Heteroatom-Doped Endohedral Gold Clusters: A Theoretical Study on the Electronic Properties and O2 Activation.

Liquid-phase synthesis of atomically precise nanoclusters has experienced rapid development recently, where polar solvents are indispensable in such a process. However, the regulation effect of solvents on the structural and electronic properties of different metal clusters and cluster assembly materials is still not well understood. Herein, a comprehensive density functional theory calculation has been performed to explore the solvation effect on heteroatom-doped endohedral gold clusters that always have remarkable stabilities and tunable electronic structures. The solvation free energy of the M@Au12 clusters (M = Cr, Mo, W, Co, Rh, Ir, Cu, Ag, and Au) was found to be related to the charge distribution of the central doped-atom M and the outer Au12 cage. Moreover, the aqueous solvent was observed to be able to increase the adsorption capacity of M@Au12 to O2 following the activation of O2 through the charge transfer from M@Au12 to O2, in which the transferred electrons occupy the π antibonding orbital of O2. In addition, the water solvent can also improve the hydrogenation reaction of O2 to form OOH over M@Au12, where the activation energy barrier for this process is very low with the participation of the solvent. Considering the importance of solvents in the liquid-phase synthesis of atomically precise clusters, these findings highlighted here could provide valuable theoretical guidance in potential applications of functional gold nanoclusters, especially in the liquid-phase cluster catalysis.

Sustainable All-Cellulose Biocomposites from Renewable Biomass Resources Fabricated in a Water-Based Processing System by the Vacuum-Filtration-Assisted Impregnation Method.

The increasing awareness of global ecological concerns and the rising sustainability consciousness associated with the manufacturing of non-renewable and non-biodegradable composite materials have led to extensive research on product and process developments of more sustainable, environmentally friendly, and fully biodegradable biocomposites for higher-value end-use applications. All-cellulose composites (ACCs) are an emerging class of biocomposites, which are produced utilizing solely cellulose as a raw material that is derived from various renewable biomass resources, such as trees and plants, and are assessed as fully biodegradable. In this study, sustainable ACCs were fabricated for the first time based on the full dissolution of commercially available sulfite dissolving (D) pulps as a matrix with concentrations of 1.5 wt.% and 2.0 wt.% in an aqueous NaOH-urea solvent, and they were then impregnated on/into the pre-fabricated birch (B), abaca (A), and northern softwood (N) fiber sheets as reinforcements by the vacuum-filtration-assisted impregnation approach. This research aimed to investigate the effects of the impregnated cellulose matrix concentrations and types of the utilized cellulose fiber reinforcements (B, A, N) on the morphological, crystalline, structural, and physio-mechanical properties of the ACCs. The highest degrees of improvements were achieved for tensile strength (+532%, i.e., from 9.24 MPa to 58.04 MPa) and strain at break of the B fiber-reinforced ACC B1.5 (+446%, i.e., from 1.36% to 4.62%) fabricated with vacuum impregnation of the 1.5 wt.% cellulose matrix. Noticeably, the greatest improvements were attained in strain at break of the A and N fiber-reinforced ACCs A2.0 (+218%, i.e., from 4.44 % to 14.11%) and N2.0 (+466%, i.e., 2.59% to 14.65%), respectively, produced with vacuum impregnation of the 2.0 wt.% cellulose matrix. The study highlights the diverse properties of the all-cellulose biocomposite materials that could, expectedly, lead to further development and research for upscaled production of the ACCs.

Solubility of 2,5-Furandicarboxylic Acid in Pure and Mixed Organic Solvent Systems at 293 K Predicted Using Hansen Solubility Parameters.

Central to the production of polyethylene furanoate (PEF), a bioplastic that could potentially replace petroleum-derived plastics, is 2,5-furandicarboxylic acid (FDCA). FDCA is a chemical derived from biomass that has low solubility in traditionally used solvents such as water. Thus, identifying solvents that can solubilize significant amounts of FDCA could allow for lower PEF production costs. In this study, FDCA solubility was investigated in nine pure solvents including H2O, acetonitrile (ACN), γ-valerolactone (GVL), γ-butyrolactone (GBL), ethanol (EtOH), methanol (MeOH), dimethyl sulfoxide (DMSO), sulfolane (SULF), and tetrahydrofuran (THF), eight binary, and three ternary solvent blends at 293 K. For all binary systems excluding DMSO and MeOH, the solubility of FDCA increased 1.5-65 times compared to the pure organic solvent, and the FDCA solubility was at least 10 times higher when compared to pure water. Specifically, the 20/80 w/w H2O/DMSO system solubilized 23.1 wt % FDCA, the highest of any binary blend studied, and 190 times more solubility than in pure water. In 20/80 w/w H2O/THF, the FDCA solubility was 60 times higher than pure water. In ternary blends that included DMSO, H2O, and either GVL, THF, or SULF, solubility increased by at least 6.6 times relative to the pure secondary organic component and 54 times relative to pure water. Using Hansen solubility parameters (HSPs), the radius of interaction (R i,j ) was found to be more strongly correlated to FDCA solubility than individual HSPs or the total solubility parameter. A MATLAB-based optimization code was developed and successful in minimizing the R i,j of a solvent blend to maximize FDCA solubility in binary and ternary aqueous solvents.

Green Synthesis of Silver Nanoparticles from Anthocyanin Extracts of Peruvian Purple Potato INIA 328-Kulli papa.

In this work, AgNPs were synthesized using an anthocyanin extract from Peruvian purple potato INIA 328-Kulli papa. The anthocyanin extract was obtained through a conventional extraction with acidified ethanolic aqueous solvent. This extract acted as both a reducing and stabilizing agent for the reduction of silver ions. Optimization of synthesis parameters, including pH, reaction time, and silver nitrate (AgNO3) concentration, led to the optimal formation of AgNPs at pH 10, with a reaction time of 30 min and an AgNO3 concentration of 5 mM. Characterization techniques such as X-ray diffraction (XRD) and dynamic light scattering (DLS) revealed that the AgNPs had a crystallite size of 9.42 nm and a hydrodynamic diameter of 21.6 nm, with a zeta potential of -42.03 mV, indicating favorable colloidal stability. Fourier Transform Infrared (FTIR) analysis confirmed the presence of anthocyanin functional groups on the surface of the AgNPs, contributing to their stability. Furthermore, the bacterial activity of the AgNPs was evaluated by determining the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). For E. coli, the MIC was 0.5 mM (0.05 mg/mL) and the MBC was 4.5 mM (0.49 mg/mL). Similarly, for S. aureus, the MIC was 0.5 mM (0.05 mg/mL) and the MBC was 4.0 mM (0.43 mg/mL). These results highlight the potential benefits of AgNPs synthesized from Peruvian purple potato anthocyanin extract, both in biomedical and environmental contexts.

Dispersion of Single-Walled Carbon Nanotubes by Aromatic Cyclic Schiff Bases via Non-Covalent Interactions.

One of the challenging issues that hinders the application of single-walled carbon nanotubes (SWCNTs) is the poor solubility and the inevitable formation of bundles. Efforts still need to be made towards solving the problem. Herein, we report a non-covalent strategy to disperse aggregated SWCNTs by aromatic cyclic Schiff bases assisted by ultrasonic techniques. The aromatic cyclic Schiff base (OMM) was synthesized via Schiff base reactions, and the molecular structure was determined by ATR-FT-IR, solid-state 13C-NMR, and HRMS. Although the yielded product showed poor solubility in aqueous solution and organic solvents, it could interact with and disperse the aggregated SWCNTs in dimethyl formamide (DMF) under the condition of ultrasound. UV-vis-NIR, FL, Raman spectra, AFM, and TEM, along with computer simulations, provide evidence for the interactions between OMM molecules and SWCNTs and the dispersion thereof. The semiconductive (7,5), (8,6), (12,1), and (9,7)-SWCNTs expressed a preference for dissolution. The capability of dispersion is contributed by π-π, C-H·π, and lone pair (lp)·π interactions between OMM and SWCNTs based on the simulated results. The present non-covalent strategy could provide inspiration for preparing organic cyclic compounds as dispersants for SWCNTs and then facilitate their further utilization.

Prediction of Redox Potentials for U, Np, Pu, and Am in Aqueous Solution.

The redox properties of the actinides in aqueous solution are important for fuel production/reprocessing and understanding the environmental impact of nuclear waste. The redox potentials for U, Np, Pu, and Am in oxidation states from 0 up to VII (as appropriate) in aqueous solutions have been predicted at the density functional theory level with the B3LYP functional, Stuttgart small core pseudopotential basis sets for the actinides, and explicit (30H2O molecules)/implicit treatment of the aqueous solvent using the self-consistent reaction field COSMO and SMD approaches for the implicit solvation. The predictions of the structural parameters of clusters incorporating first and second solvation shells are consistent with the available experimental data. Our results are typically within 0.2 V of the available experimental data using two explicit solvation shells with an implicit solvent model. The use of the PW91 functional substantially improved the prediction of the Pu(VI/V) redox couple. The redox couples for An(VI/IV) and An(V/IV) which involve the addition of protons and removal of the actinyl oxygens led to slightly larger differences from an experiment. The An(IV/0) and An(III/0) couples were reliably predicted with our approach. Predictions of the unknown An(II/I) redox potentials were negative, consistent with expectations, and predictions for unknown An(VII/VI), An(III/II), and An(II/0) redox couples improve prior estimates.

Natural Diabetes Treatment with Litchi Seeds Extract In Vivo

Background: Diabetes mellitus imposes a substantial health and economic cost on societies. Novel antidiabetic medicines are necessary because the present therapies have impoverished safety and effectiveness. Traditional medicines often make use of medicinal plants, which are considered to be excellent choices. Objective: The aim of the research to investigating the potential anti-diabetic activities of extracts from Litchi chinensis seeds (LCS). Methods: The extract was prepared using an aqueous solvent and 80% ethanol. It was subsequently used in laboratory settings to investigate primary alpha amylase inhibition, with acarbose serving as the reference standard. The extract was then administered in vivo to observe the effects on STZ-mediated diabetes rats. The induction of diabetes in Long-Evans rats was achieved by administering a solitary intraperitoneal injection of streptozotocin at a dosage of 80 mg/kg. the hydroethanolic extract of litchi seed were used at different concentrations (100 and 200 mg/kg BW) to treat rats with diabetes. The finding analyzed various biochemical and histological parameters in diabetic rats over a period of 28 day, using established protocols. Results: The results showed significant improvements in plasma glucose (p < 0.001) and considerable increased in body weight (p < 0.0001). The LCS extract (200 mg/kg BW) showed significant ameliorative effects on glycemic markers, lipid profile, and renal functioning. Additionally, histopathological studies reveals that LCS can potentially reduce renal inflammation as well as hepatic tissue damage. Conclusions: The findings indicate that hydroethanolic litchi seed extracts may have potential therapeutic benefits in managing diabetes and reducing lipid levels.