The synthesis and pharmacological evaluation of new series of 4-((3-aryl-4,5-dihydroisoxazol-5-yl)methoxy)-2H-chromen-2-ones 3a–f prepared by cycloaddition reaction using various arylnitrile oxides ...with the suitable 4-(allyloxy)-2H-chromen-2-one 2a are described. The 2-methyl-2,3-dihydrothieno3,2-cchromen-4-one 8 was also synthesized due to chemospecificity by the thio-Claisen rearrangement of 4-(allylthio)-2H-chromene-2-thione 7a. We also describe the new heterocyclic compounds 4-(R-thio)-2H-chromene-2-thiones 7a–d, 4-(2-thioxo-2H-chromen-4-ylthio) 5 and 4,4′-thiobis (2H-chromen-2-one) 6 which were prepared by a classical and PTC alkylation of 4-mercapto-2H-chromene-2-thione 4 with allylic halides.
•Four targeting fluorescent 5-substituted-benzothiazole conjugates (3a, 3b, 6a, and 6b) were synthesized.•The photophysical characteristics of the synthesized conjugates, as well as measurements of ...absorbance and fluorescence maxima in diverse organic solvents.•The conjugates' cytotoxicity was evaluated across different anticancer cell lines.•The inhibitory activity of these conjugates against VEGFR-2 was assessed using an antiphosphotyrosine antibody.•The synthesized 5-substituted-benzothiazole conjugates 3a, 3b, and 6a were stimulated using molecular docking.•The ADME study was performed and showed that conjugates 3b and 6b exhibited enhanced lipophilicity and reduced solubility.
Four targeting fluorescent 2-(N,N-dimethyl/diphenyl-aminophenyl)-5-substituted-benzothiazole conjugates 3a, 3b, 6a and 6b were synthesized. Insight into the photophysical characteristics of the synthesized conjugates, as well as measurements of absorbance and fluorescence maxima in diverse organic solvents, showed conjugate 3b ranged from 302 to 324 nm, whereas the fluorescence maxima ranged from 312 nm (CH2Cl2) to 465 nm. The conjugates' cytotoxicity was evaluated across anticancer cell lines, and the inhibitory action of these conjugates against VEGFR-2 was assessed using an antiphosphotyrosine antibody, with 3b and 6b conjugates showing potent cytotoxic activity against MCF-7 cells with IC50 values of 7.06 ± 0.29 and 8.82 ± 0.37 μM, respectively. Meanwhile, conjugate 6b had the greatest potency of the conjugates for VEGFR-2 inhibition, with an IC50 of 0.23 ± 0.20 μM. Though the binding’s interactions were stimulated using molecular docking, A higher binding score and a variety of interaction types for conjugate 3b, temporarily, indicated a stronger interaction. Moreover, the ADME study was performed and showed that conjugates 3b and 6b exhibited enhanced lipophilicity and reduced solubility, which may influence their pharmacokinetic behavior.
•A photochemical pathway was developed for novel 7helicenes.•Three helical architectures were obtained in good overall yields.•An emission in the blue region of the visible spectrum was ...observed.•Electrochemical gap of 7helicenes was found to be below 2.64 eV.•Simulations accurately replicate both optical and chiroptical spectra.
A two–step photochemical process was employed to synthesize new racemic 7helicenes with appropriate functional groups, resulting in an overall yield of 61 % to 74 %. These helical species showed good solubility in common solvents and confirmed structurally through various spectroscopic methods. In solution, they exhibited strong absorption (λabs = 250–500 nm) and blue light emission with a fluorescence quantum yield (Φ) ranging from 7 % to 26 %. Experimental analysis of their HOMO and LUMO energy levels highlighted an irreversible electrochemical behavior and a band gap (Eg–el) of 2.60 eV to 2.64 eV. The helicenes were successfully separated by chiral HPLC, yielding P and M–enantiomers in high optical purity (>98.5 % up to >99.5 % ee) that demonstrated substantial optical rotations (e.g., +3700–5000 for the P–enantiomer at λ = 589 nm) and notable electronic circular dichroism (ECD) signals. Density functional theory (DFT) was undertaken to establish connections between diverse structure-properties relationships and precisely replicate the experimental findings. Ultimately, these helical species, with notable performance in emission, electrochemical behavior, and thermal stability, can effectively serve as blue-emitting chiral dopants in OLED devices and as hole-transport units.
The AcPase exhibits a specific activity of 31.32 U/mg of protein with a 728-fold purification, and the yield of the enzyme is raised to 3.15 %. The Zn2+-dependent AcPase showed a purification factor ...of 1.34 specific activity of 14 U/mg of proteins and a total recovery of 5.14. The SDS-PAGE showed a single band corresponding to a molecular weight of 18 kDa of AcPase and 29 kDa of Zn2+-dependent AcPase. The AcPase enzyme has shown a wide range of substrate specificity for p-NPP, phenyl phosphate and FMN, while in the case of ZnAcPase α and β-Naphthyl phosphate and p-NPP were proved to be superior substrates. The divalent metal ions like Mg2+, Mn2+, and Ca2+ increased the activity, while other substrates decreased the enzyme activity. The Km (0.14 mM) and Vmax (21 μmol/min/mg) values of AcPase were higher than those of Zn2+-AcPase (Km = 0.5 mM; Vmax = 9.7 μmol/min/mg). The Zn2+ ions activate the Zn2+-AcPase while Fe3+, Al3+, Pb2+, and Hg2+ showed inhibition on enzyme activity. Molybdate, vanadate and phosphate were found to be competitive inhibitors of AcPase with Ki values 316 μM, 185 μM, and 1.6 mM, while in Zn2+-AcPase tartrate and phosphate also showed competitive inhibition with Ki values 3 mM and 0.5 mM respectively.
•A novel Acid phosphatases and zinc dependent acid phosphatases were purified from chicken’s brain.•AcPase and zinc-dependent AcPase showed a single protein band on SDS-PAGE corresponding to molecular weights of about 18 kDa and 29 kDa.•The Acid phosphatase and zinc dependent AcPases were optimally active at 45 °C pH 6.0.•The Km of zinc-dependent AcPase and AcPase has been determined to be 0.5 mM and 0.14 mM, respectively. The Vmax 7 μmol/min/mg of protein and 21 μmol/min/mg of protein.
With the goal of developing a high-performance organic solar cell, nine molecules of A2-D-A1-D-A2 type are originated in the current investigation. The optoelectronic properties of all the proposed ...compounds are examined by employing the DFT approach and the B3LYP functional with a 6-31G (d, p) basis set. By substituting the terminal moieties of reference molecule with newly proposed acceptor groups, several optoelectronic and photovoltaic characteristics of OSCs have been studied, which are improved to a significant level when compared with reference molecule, i.e., absorption properties, excitation energy, exciton binding energy, band gap, oscillator strength, electrostatic potential, light-harvesting efficiency, transition density matrix, open-circuit voltage, fill factor, density of states and interaction coefficient. All the newly developed molecules (P1–P9) have improved λmax, small band gap, high oscillator strengths, and low excitation energies compared to the reference molecule. Among all the studied compounds, P9 possesses the least binding energy (0.24 eV), P8 has high interaction coefficient (0.70842), P3 has improved electron mobility due to the least electron reorganization energy (λe = 0.009182 eV), and P5 illustrates high light-harvesting efficiency (0.7180). P8 and P9 displayed better Voc results (1.32 eV and 1.33 eV, respectively) and FF (0.9049 and 0.9055, respectively). Likewise, the phenomenon of charge transfer in the PTB7-Th/P1 blend seems to be a marvelous attempt to introduce them in organic photovoltaics. Consequently, the outcomes of these parameters demonstrate that adding new acceptors to reference molecule is substantial for the breakthrough development of organic solar cells (OSCs).
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•A series of seven molecules (P1–P9) were designed.•Various optoelectronic and photovoltaic properties of molecules were studied using DFT.•A narrow bandgap, low excitation energy and improved light absorption was observed in newly presented molecules.•P9 showed significantly improved open circuit voltage and fill factor.•Results demonstrate that new molecules have potential to be used as advanced organic solar cells.
Creating an effective adsorbent for Sm3+ in water-based waste is crucial for both environmental conservation and the recovery of valuable resources. This study presents an innovative method using ...pullulan (Pn)-derived adsorbents, uniquely modified with furan-aminoguanidine (FAG) through the precursor cyanoethyl Pn (CEP) to develop the FAG-Pn polymeric chelator. Sm3+ bond to the synthesized FAG-Pn, and an ion-imprinting technique is employed to establish selectivity towards Sm3+. This involves cross-linking the Sm3+/FAG-Pn complex with bis (maleimido) ethane (BMA) via Diels-Alder cyclization, followed by eluting the Sm3+ to obtain the Sm3+ ion-imprinted polymer (Sm-IIP). This polymer demonstrates a strong preference and high affinity for Sm3+. The synthesis process was comprehensively characterized using FTIR and NMR analysis, while the morphological characteristics were examined using scanning electron microscopy (SEM). The Sm-IIP particles exhibited remarkable affinity for Sm3+ compared to other interfering metals, showing peak uptake at a pH of 5. With an impressive adsorption capacity of 377 mg/g, the sorbent conformed to the Langmuir isothermal model and displayed pseudo-second-order kinetics. This research highlights the potential of FAG-Pn in the targeted extraction of Sm3+ from wastewater, offering an effective method for the selective uptake of specific heavy metals.
•N-(Furan-2-ylmethyl)hydrazinecarboximidamide-pullulan derivative was prepared.•The resulted chelating polymer was interacted with targeted Sm3+.•Sm3+ ion-imprinting was performed by Diels-Alder cross-linking.•Sm3+ ions were removed to develop the Sm3+ ion-imprinted resin.
Flurbiprofen (FP) is one of the non-steroidal anti-inflammatory drugs (NSAIDs) commonly used to treat arthritic conditions. FP has two enantiomers: S-FP and R-FP. S-FP has potent anti-inflammatory ...effects, while R-FP has nearly no such effects. Herein, molecularly imprinted microparticles produced from hydrazidine-cellulose (CHD) biopolymer for the preferential uptake of S-FP and chiral resolution of (±)-FP were developed. First, cyanoethylcellulose (CECN) was synthesized, and the -CN units were transformed into hydrazidine groups. The developed CHD was subsequently shaped into microparticles and ionically interacted with the S-FP enantiomer. The particles were then imprinted after being cross-linked with glutaraldehyde, and then the S-FP was removed to provide the S-FP enantio-selective sorbent (S-FPCHD). After characterization, the optimal removal settings for the S- and R-FP enantiomers were determined. The results indicated a capacity of 125 mg/g under the optimum pH range of 5–7. Also, S-FPCHD displayed a noticeable affinity toward S-FP with a 12-fold increase compared to the R-FP enantiomer. The chiral resolution of the (±)-FP was successfully attempted using separation columns, and the outlet sample of the loading solution displayed an enantiomeric excess (ee) of 93 % related to the R-FP, while the eluent solution displayed an ee value of 95 % related to the S-FP.
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New fluorescent 4‐alkoxyphenyl‐nitrothiophene compounds 4a–d bearing diverse alkoxyl tails are described. The synthetic strategy was simply accomplished by alkali‐assisted alkylation of ...4‐(5‐nitrothiophen‐2‐yl)phenol (3) with propyl, hexyl, nonyl, and/or dodecyl iodide. The molecular structures were determined using infrared (IR), 1H NMR, and mass spectroscopy. Ultraviolet–visible (UV–vis) absorption and emission spectra of the produced 4‐alkoxyphenyl‐nitrothiophenes revealed considerable extinction coefficients, which were shown to be controlled by the thiophene bridge in conjugation with the alkoxy donor moiety. It was found that the maximum absorbance wavelength was affected by the alkoxyl group‐bonded substituents. The antioxidant efficiency obtained from the 4‐alkoxyphenyl‐nitrothiophene hybrids was excellent compared with that widely used drugs butylated hydroxytoluene (BHT) and vitamin C. Unlike 2‐(4‐dodecyloxyphenyl)‐5‐nitrothiophene hybrid 4d, which has made solid claims about the good effect of its reference drugs and vitamins, Docking investigations of the prepared 4‐alkoxyphenyl‐nitrothiophene hybrids towards the selected 5IKQ protein revealed impressive coordination and antioxidant effectiveness.
2‐(4‐Hexyloxyphenyl)‐5‐nitrothiophene hybrid 4b displayed a fluorescence colour in dimethyl sulphoxide (DMSO) in UV spectra, better radical scavenging, and a rational docking score with S = −7.2694 kcal/mol and RMSD = 0.8550 in s molecular docking study towards PDB: 5IKQ.
Modification of terminal acceptors of non-fullerene organic solar cell molecule with different terminal acceptors can help in screening of molecules to develop organic photovoltaic cells with ...improved performance. Thus, in this work, seven new molecules with an unfused core have been designed and thoroughly investigated. DFT/TD-DFT simulations were performed on studied molecules to explore the ground and excited state characteristics. UV–Visible analysis revealed the red shift in the absorption spectrum (reaching 781 nm) owing to their smaller energy gap up to 1.94 eV. Furthermore, transition density matrix analysis demonstrated that peripheral acceptors extract the electron density from the core effectively. The effectiveness of our investigated molecules as materials for high-performing organic photovoltaic cells has been shown by an examination of their electron and hole mobilities for fast charge transfer. When combined with PTB7-Th, all molecules displayed high open circuit voltage. XP5 molecule exhibited highest open circuit voltage (1.70 eV) and lowest energy loss of 0.30 eV. All designed molecules exhibit the improved aforementioned parameters, which shows that these molecules can be used to develop competent solar devices in future.
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•Seven molecules are designed by modifying the terminal electron-rich moiety of A-C-A configured X–PCIC with highly efficient electron withdrawing electron acceptors.•All molecules were processed computationally by Gaussview 6.0 and Gaussian 9.0 software.•Designed molecules outperform the reference molecule in terms of light harvesting efficiencies, electron and hole mobilities, and electronic cloud dispersion.•Proposed molecules show improved open circuit voltage and FF, making them a superior choice compared to the reference molecule.•All studied molecules displayed a more favorable optoelectronic response, and thus preferred to be utilized in the construction of high-performance OSCs.
β-Galactosidase was isolated from Ranunculus arvensis seeds using DEAE-cellulose, Sephadex G-100, and Con A sepharose-4B chromatography. The enzyme was purified to electrophoretic homogeneity with a ...specific activity of 50 U/mg of protein and a yield of 7.1%. The molecular mass of the isolated β-galactosidase, as estimated by SDS-PAGE, was 18 kDa, indicating that it was a monomeric form The purified β-galactosidase has a glycoproteinic nature when applied to Con-A-Sepharose-4B chromatography. An activation energy (Ea) of 11 kcal/mol of lactose, pH 5.0, and 50 °C were found to be the optimum parameters to purify β-galactosidase from R. arvensis seeds. The residual activity test was carried at 55–75 °C, allowing calculating the half-lives of 533–48 min, enthalpy (ΔH° = 110.38–110.21 kJ/mol), free energy (ΔG° = 109.88–109.77 kJ/mol), and entropy (ΔS° = 1.52–1.26 J/mol·K). The β-galactosidase produced from this species is better than the previously described enzyme due to its kinetic and thermodynamic properties, and it could be used in various industrial applications. Purified β-galactosidase, when incubated with high lactose concentration, showed transgalactosylation activity, leading to trisaccharides as a major product of total galactooligosaccharide (GOS). Therefore, the purified β-galactosidase could be used as a potential alternative in the food industry and would be further explained for trisaccharide synthesis.
Ranunculus arvensis β-galactosidase: insights into its purification, kinetics, thermodynamic characterization, and trisaccharide synthesis. Display omitted
•β-Galactosidase from Ranunculus arvensis was purified 185 fold with 7.1% yield.•The enzyme was found thermostable upto 50 °C.•The maximum turnover Vmax for ortho-NPG is 96 μmol/min/mg of protein and a Km of 0.4 mM.•β-Galactosidase is used for the synthesis of galacto-oligosaccharides.•It is a highly thermophilic enzyme that could be suitable for biotechnological applications.
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