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Herein, we report on the synthesis and characterization of p-type semiconductor indium phosphide/zinc sulphide (InP/ZnS) core/shell quantum dots (QDs) prepared via a simple solvothermal method and their potential application in bulk heterojunction (BHJ) flexible solar cell (SC). The BHJ SC composed of donor–acceptor (D-A) configuration at nanoscale provides larger interfacial junction area throughout the bulk volume of the photo-absorber D-A blend that facilitates excitons to efficiently dissociate within the bulk layer at D-A interface. Hence, InP/ZnS core–shell QDs and a fullerene derivative – phenyl C61 butyric acid methyl ester (PCBM) – are used as hybrid inorganic–organic D-A materials, respectively, to fabricate Ag/LiF/InP/ZnS-PCBM/P3HT/ITO/PET BHJ flexible SC. Indium tin oxide (ITO) coated on polyethylene terephthalate (PET), poly(3-hexylthiophene) (P3HT), lithium fluoride (LiF) and silver (Ag) are employed as a flexible substrate, hole transport layer (HTL), electron transport layer (ETL) and counter electrode, respectively. Photovoltaic (PV) properties of the fabricated BHJ flexible SC are studied under standard testing conditions (STC) i.e., 25 0C, 1.5 AM global and 100 mW/cm2 irradiation, which exhibit fill factor (FF) of 59 ± 0.02 % and power conversion efficiency (PCE) of 4.22 ± 0.05 %. Also, the heterojunction characteristics are investigated in dark condition (0 lx) to find series resistance (Rs), ideality factor (n), and reverse saturation current (I0). X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM) and ultraviolet–visible (UV–vis) spectroscopy are performed to further investigate the properties of InP/ZnS-PCBM thin films. Transmission electron microscopy (TEM) image of InP/ZnS core/shell QDs confirmed the successful synthesis of QDs having an average size of 5 ± 1 nm. The InP/ZnS-PCBM D-A photo-absorber layer reveals its potential as one of good candidates for high performance BHJ flexible SCs.

Here in, we study the structural, electronic, mechanical, optical and thermoelectric properties of As based Ba3AsX3 (X = F, Cl) using the density functional theory. The result show that both materials crystallize into cubic structure. The tolerance factor and octahedral factor indicates that both materials have stable perovskite structure. The obtained optimize lattice constant are 6.12 Å and 6.50 Å for Ba3AsF3 and Ba3AsCl3 respectively. The phonon dispersion curves show that both materials are dynamically stable. The electronic study reveals that both materials have semiconductor having band gap of 2.27eV and 1.73eV for Ba3AsF3 and Ba3AsCl3 respectively. Elastic constants are computed and found that both materials are mechanical stable. Furthermore, elastic study presents that both materials are ductile and have anisotropic nature. The optical results show that both materials have excellent optical absorption. It is observed that relaxation time for Ba3AsF3 is longer than that of Ba3AsCl3. Thermoelectric properties such as Seebeck coefficient, electrical conductivity electronic thermal conductivity, power factor and figure of merit are calculated for both materials. It is observed that for both materials Seebeck have almost same maximum value of 1.55 × 10−3 V/K at 300K. The electrical conductivity is found to be greater for Ba3AsF3 than Ba3AsCl3. The figure of merit ZT value is found 1.53 for Ba3AsF3 while 1.23 for Ba3AsCl3 at 700K. From obtained results it is concluded that these materials can be an excellent candidate for thermoelectric and optoelectronic applications.

To explore a good candidate for solar cell applications as an alternative to lead-independent materials, we calculated the structural and mechanical stability of the Rb2TlSbX6 (X = Cl, Br, I) compounds with PBEsol potential. The optoelectronic and thermoelectric behaviors of these compounds are computed with TB-mBJ potential. Our results indicate that these materials possessed excellent structural, mechanical, and thermal stability on the basic values of their Goldsmith’s, elastic parameters and negative formation energies. The dynamic stability is observed through phonon dispersion curve and found that all materials are dynamically stable. The computed values of Poisson and Pugh ratios and a positive value of Cauchy’s pressure indicate the ductile nature of these materials. We observed the low direct bandgaps for Rb2TlSbCl6, (1.486 eV), Rb2TlSbBr6 (2.07 eV), and Rb2TlSbI6 (1.04 eV) unlike the majority of halide double perovskite family have large bandgap values in literature. In addition, the computed optical and thermoelectric characteristics of the Rb2TlSbX6 (X = Cl, Br, I) materials show large values of absorption and optical conductivity with low reflectivity and energy loss at small energy ranges. According to these findings, all these halogen-based double perovskite materials have the potential to be employed as photovoltaic absorb materials in solar cell applications. Furthermore, the large values of the Seebeck coefficient, high-power factor and figure of merit (ZT) at room temperature also ensured their significance for thermoelectric generators.

The solid solution of pure ZnO nanoparticles and doped Polyvinylepyrrolidone (PVP) green hybrid nanomaterial’s synthesized by using the electro spinning method. The synthetic polymer matrix nonwoven fibrous mats containing innovative properties are shown to shrink and encapsulated the zinc oxide materials to change the surface morphology when the concentration of PVP is increased from 1 % to 2 % dopants. The crystalline nature and morphological studies were examined by using x-ray diffraction and a scanning electron microscope. The average crystallite sizes of easily formed ZnO nanoparticles and nanorods that are 21 nm and 62 nm respectively. Moreover, the electrical and optical properties of the fibrous mesh were determined by using electrical impedance analyzer. The electrical conductivity values were measured in the pure ZnO nanoparticles in contrast to the doped ZnO/PVP. The tangent loss, dielectric constant, capacitance and relaxation time values are revealed in this study. All the characterization has been carried out at room temperature. The relaxation time for 1 %, and 2 % ZnO/PVP is (0.8 ns) and (0.79 ns) respectively which is suitable for the application of trigger using devices. The overall findings of this study implemented in a wide range of technologies i.e. photonics, electronics and super capacitor devices etc.

There are several uses for ultraviolet photodetectors, including in the scientific, military, and industrial sectors. In this sense, UV photodetectors must have high responsiveness, be insensitive to visible light, and be inexpensive to produce. For this purpose, we report the development of Co and Ni based iron oxide nanoparticles via the cost effective low temperature sol–gel auto-combustion process. XRD study approves the cubic crystal structure of iron oxide (Fe2O3) with predominant orientation along (311) direction. A sharp and strong peak is obtained at 583 cm−1 and 594 cm−1 for both samples in FT-IR spectra assigned to metal oxide Fe–O network system which approves the formation of iron oxide. Raman spectroscopy analysis reveals the presence of two A1g and five Eg phonon modes in the case of both samples. Absorption study exhibits the strong absorption peaks for the iron oxide sample doped with cobalt and nickel, while poor absorption was noticed from the pure iron oxide nanoparticles. The large and low energy band gap values are found to be 2.77 eV and 1.68 eV for pure Fe2O3 and cobalt and nickel doped Fe2O3 nanoparticles, respectively. Stone and cloud-like shape morphology was observed from SEM analysis. The EDX spectra reveal the presence of essential elements, like Fe and O in the case of pure iron oxide while Fe, O, Co and Ni in the case of transition metals doped iron oxide nanoparticles. The photoluminescence (PL) spectroscopy technique was recorded the luminescent properties which reveals the decrease in PL intensity that confirms the decline in electron–hole recombination. Therefore, I–V characterization analysis reveals that electrical conductivity increases with the addition of metals due to decrease in electron–hole recombination with the co-doping of metals. These modified opto-electronic properties of the developed Fe2O3 by metals co-doping make it suitable candidate for the use in photodetector application.

Nowadays double perovskites for renewable energy are emerging materials because of their interesting properties such as simple and stable crystal structure. In our study, we theoretically explored the optoelectronic along with mechanical and thermoelectric characteristics of X2InSbO6 (X = Sr, Ba) using density functional theory followed by Wein2k code. The thermodynamic and structural stabilities are determined based on the enthalpy of formation and tolerance factor. The ductile and brittle behavior has been checked by Passion and Pugh's ratios. The measured values of energy band gaps are 2.55 eV for Sr2InSbO6, and 1.75 eV for Ba2InSbO6. These compositions are potentially used in optoelectronic applications because their electronic characteristics are controllable. In the energy range 0–12 eV, the compositions under consideration exhibit a single-peaked response while the replacement of cation Sr with Ba caused a shift in optical structures towards lower energies. These compositions are also suitable for thermoelectric systems as they possess high values of the figure of merits at room temperature and the measured values are 0.77 for Sr2InSbO6 and 0.75 for Ba2InSbO6 are recorded.

A theoretical study on Rb-based fluorperovskites RbXF3(X = Rh, Os, Ir) is performed for the first time to explore their structural, electronic, optical and thermoelectric properties. The compounds are stable in cubic perovskite type structures with lattice spacing in the range of 4.30 4.35 Å. RbRhF3 and RbIrF3 exhibit half-metallic character with indirect band gaps of 4.2 eV and 2.1 eV, respectively, at R-Γ, whereas RbOsF3 possesses entirely semiconducting nature. The calculation of elastic properties revealed that under study compounds are mechanically stable, having ionic bonding. Furthermore, all compounds show ductile nature. Optical properties were also calculated in the broad energy range 0–40 eV.

The construction and building industry in the modern world heavily relies on advanced techniques and materials such as polymers. However, with the world's population alarmingly increasing, contributing to the greenhouse effect, and severe weather conditions amplifying, it has become crucial to reduce the heat effects in both new and old buildings. To achieve this, 50–70% more energy is necessary, which highlights the importance of energy-efficient construction practices and materials. Consequently, a comprehensive study was conducted to evaluate the efficacy of Polyurethane in indoor environments and energy conservation. Current study was performed due to an innovative application of insulation materials as to reduce the heat and energy costs in construction works. Thermal conductivity at mean temperature 35 °C was found 0.0272 (W/m K) with maximum in burnt clay brick (1.43 W/m K) by using hotplate apparatus. Specific heat was also found less 0.85 (KJ/Kg K) at density 32 kg/m3 while results were at par in reinforcement cement concrete and burnt clay brick 0.91, 0.91 (KJ/Kg K) respectively. Similarly, heat transmittance values of different roof sections by using polyurethane insulation showing satisfaction the ECBC in Buildings deviating standard U-value 1.20% to 0.418 (W/m2 K) with its excellent performance. Polyurethane treatments have been found to exert a significant impact on the computation of thermal resistance and overall heat transfer coefficients. In contrast, non-insulated treatments yielded inconclusive results with little to no significance. This highlights the importance of insulation materials in energy-efficient construction practices. Energy consumption in winter and summer also has shown the significant impact by using polyurethane application with cumulative saving of 60–62% electricity. Economic Benefit of polyurethane in RCC and Conventional buildings describes positive and highly significant impact in present study. Application of polyurethane in new and old buildings ultimate enhanced the better quality of life and living standards from people of applied countries and is strongly recommended for future prospects and endeavors as Eco-friendly and energy efficient for sustainable development.

Isoflavenes have received the greatest research attention among the many groups of phytoestrogens. In this study, various isoflavene-based Mannich bases were selected for their theoretical studies. The purpose of this research was to discover the binding potential of all the designated Mannich bases acting as inhibitors against cancerous proteins EGFR, cMet, hTrkA, and HER2 (PDB codes: 5GTY, 3RHK, 6PL2, and 7JXH, respectively). For their virtual screening, DFT calculations and molecular docking studies were undertaken using in silico software. Docking studies predicted that ligands 5 and 15 exhibited the highest docking score by forming hydrogen bonds within the active pocket of protein 6PL2, ligands 1 and 15 both with protein 3RHK, and 7JXH, 12, and 17 with protein 5GTY. Rendering to the trends in polarizability and dipole moment, the energy gap values (0.2175 eV, 0.2106 eV) for the firm conformers of Mannich bases (1 and 4) replicate the increase in bioactivity and chemical reactivity. The energy gap values (0.2214 eV and 0.2172 eV) of benzoxazine-substituted isoflavene-based Mannich bases (9 and 10) reflect the increase in chemical potential due to the most stable conformational arrangements. The energy gap values (0.2188 eV and 0.2181 eV) of isoflavenes with tertiary amine-based Mannich bases (14 and 17) reflect the increase in chemical reactivity and bioactivity due to the most stable conformational arrangements. ADME was also employed to explore the pharmacokinetic properties of targeted moieties. This study revealed that these ligands have a strong potential to be used as drugs for cancer treatment.

Lomefloxacin (F1) and pefloxacin (F2) have a broad spectrum of antimicrobial activities against gram-positive and gram-negative bacteria. In this study, we investigated the complexation mode, morphological, and biological properties of four metal-based complexes of F1 and F2 molecules with Mg(II), Ca(II), Zn(II), and Fe(III) metal ions. These complexes were prepared at ~60–70 °C in a neutral medium using a 5% NH3 solution at ph ~7–8 with a 1:1 ratio. Multiple physicochemical methods were employed to characterize the binding mode between F1 and F2 with the metal ions under investigation. The results of these methods suggested that the gross formula of the complexes obtained with the metal ions were [mgf1(H2O)Cl]⋅2H2O, [caf1(H2O)Cl]⋅3H2O, [znf1(H2O)Cl], [fef1(H2O)2Cl2]⋅Cl⋅2H2O, [mgf2(H2O)Cl]⋅2H2O, [caf2(H2O)Cl]⋅3H2O, [znf2(H2O)Cl], and [fef2(H2O)2Cl2]⋅Cl⋅2H2O. The microscopic characterizations indicated that the Ca(II)-F1 complex had an interesting surface topography. Its particles had a homogenous, short, rod-like shaped structure that clustered together to form a tree shape. Using the Kirby–Bauer disc diffusion protocol, the synthesized metal-based complexes were screened in vitro against different gram-positive and gram-negative bacterial and fungal species. The antimicrobial profile of the Fe(III)-F1 complex indicated that it had remarkable inhibitory activity against all the tested bacterial and fungal species with a potency equal to that of the standard drugs (streptomycin and ketoconazole).

Chenodeoxycholic acid (CA) is a naturally occurring bile acid that is produced in the liver from cholesterol. Three CA complexes using Zn(II), Mg(II), and Ca(II) ions were synthesized to examine the chelation tendencies of CA towards these metal ions. The complexation reaction of CA with the metal ions under investigation was conducted with a 1:1 molar ratio (CA to metal) at 60–70 °C in neutralized media, which consisted of a binary solvent of MeOH and H2O (1:1). The resulting CA complexes were characterized using elemental data (metal, H, C, and Cl analysis) and spectral data (UV–visible, FT-IR, and 1H NMR). The results suggested that CA in anion form utilized oxygen atoms of the carboxylate group (-COO−) to capture Zn(II), Mg(II), and Ca(II) ions. This produced complexes with the general compositions of [Zn(CA)(H2O)Cl], [Mg2(CA)2(H2O)4Cl2], and [Ca2(CA)2(H2O)4Cl2]·2H2O, respectively. The Kirby–Bauer disc diffusion assay was then used to explore the bioactivity of the CA complexes toward three fungal species (Aspergillus niger, Candida albicans, and Penicillium sp.), three Gram-positive bacteria (Staphylococcus aureus, Streptococcus pneumoniae, and Bacillus subtilis), and two Gram-negative bacteria (Pseudomonas aeruginosa and Escherichia coli). The Ca(II) and Mg(II) complexes exhibited marked inhibitory effects on the cell growth of the fungal species Aspergillus niger with potency equal to 127 and 116% of the activity of the positive control, respectively. The Zn(II) and Ca(II) complexes strongly inhibited the growth of Penicillium sp., while the Zn(II) and Mg(II) complexes showed strong growth inhibition towards the Gram-negative species Pseudomonas aeruginosa.

The chemical reaction between quinolone antibiotic oxolinic acid (OA) and Fe(III), Zn(II), Ca(II), and Mg(II) ions results in the formation of metal-based complexes with the following formulas: [Fe(OA)(H2O)2Cl2]·2H2O, [Zn(OA)(H2O)Cl]·2H2O, [Ca(OA)(H2O)Cl], and [Mg(OA)(H2O)Cl]. We used analytical (C, N, H, Cl, metal analysis) and spectral (FT-IR, 1H NMR, UV-visible) data to structurally characterize the synthesized metal-based complexes of the OA molecule. We found that the OA molecule utilizes the two oxygen atoms of the carboxylate group and the pyridone C=O group to bind the investigated metal ions. The morphological properties of the synthesized OA complexes were assessed using X-ray powder diffractometry (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). The biological properties, specifically antibacterial and antifungal activity, of the synthesized complexes were evaluated in vitro using the Kirby–Bauer disc diffusion protocol with five bacterial and three fungal strains. The complex containing Ca(II) ions exhibited remarkable antibacterial and antifungal activity against all tested microbial strains, surpassing or equaling the potency of the standard drugs (streptomycin for antibacterial assays and ketoconazole for antifungal assays).

Structural, diffuse reflectance spectroscopy, dielectric relaxation processes and electrical conduction mechanism of zirconium (IV) dioxide were investigated. The structure of ZrO2 compound was analyzed by X-ray diffraction and infrared spectroscopy techniques. X-ray results were analyzed and fitted with Rietveld refinement using Fullprof Suite program. The utility of the diffuse reflectance UV–vis–NIR spectroscopy powerful technique is used to determine the direct energy gap of ZrO2 in powder form. Dielectric measurements (capacitance and phase angle) of ZrO2 were investigated over the frequency range 0.1 Hz–4 MHz and temperature range 303–423 K. The dielectric properties of ZrO2 in pellet form were explored over the utilized range of temperature and frequency in terms of dielectric constant, dielectric loss, dissipation factor, electrical modulus, electrical conductivity and complex impedance (Cole–Cole impedance). The dispersion curves of the complex impedance (Z′(ω) and Z''(ω)) of the ZrO2 pellet show a single semicircular arc over the utilized range of temperature. The analysis of the real part of electrical conductivity over the utilized range of temperature and frequency revealed that the predominant conduction mechanism is the correlated barrier hopping (CBH) model.

One of the biggest problems facing contemporary medicine is cancer. New approaches to therapy are required due to the difficult and prolonged treatment, the numerous adverse properties of the medications employed, and the developing confrontation of neoplastic cells to treatment. Ten 1,2,4-triazine sulfonamide derivatives (1–10) were chosen for the first time in the current work, and their chemical structures were examined by DFT studies. The in silico flexible docking analysis of the chosen receptors involved in cancer development and metastasis (3RHK, 5GTY, 6PL2, and 7JXH) revealed that the selected compounds are the most promising. The binding affinity of compounds 10, 2, 6, and 4 is much better than the standard drug, Erlotinib, whereas compounds 9, 3, 1, and 7 showed better affinities as compared to standard drugs Neratinib and Tepotinib in the case of 3RHK receptor. The binding affinity against the 5GTY receptor of compounds 10, 5, and 3 is much better than the standard drug Tepotinib, and compounds 7, 6, 2, 4, 1, 8, and 9 showed better than Erlonitib and Neratinib. The binding affinity against the 6PL2 receptor of compounds 8, 3, 5, 4, 9, and 1 is much better than the standard drug Tepotinib. Compounds 10, 6, 7, and 2 were better than Erlotinib and Neratinib. All selected drugs showed better binding affinities than the standard anti-cancer drug Neratinib in the case of the 7JXH receptor, whereas compounds 2, 10, 5, 9, and 8 are better than Erlotinib. In silico ADME experiments supported the identified compounds’ drug similarity. According to the MEP calculations, compounds 3 through 10 can interact non-covalently. The interactions might take the form of σ- and π-hole interactions. Softest compound 4 has the smallest energy gap, with an E-gap value of 3.25 Ev. Compound 4 has the largest energy gap at 3.41 eV. Compound 5 superior electron donor has the highest HOMO energy (6.5470 eV for HOMO). Compound 2 has the lowest LUMO energy, which suggests that it would be the best electron acceptor (ELUMO = 5.766364 eV).

A new bentonite clay composite was synthesized by modifying bentonite clay and Schiff base (SB). The purpose of the composite was to eliminate methylene blue (MB) from wastewater. To characterize its efficacy, several spectroscopic techniques (UV-Visible spectroscopy, FTIR, SEM, and XRD) were used. The interactions between the adsorbent dose, pH, initial dye concentration, and contact duration were also tested to evaluate the adsorption capacity of the adsorbent. The results demonstrated that changes in the modification led to a considerable increase in adsorption capacity, with a maximum monolayer adsorption capacity of 258 mg/g being achieved at pH 11. Based on the batch experiments, molecular dynamics simulations, and DFT studies, the pseudo-second-order model described the sorption of MB on the bentonite clay composite the best. It was found that the adsorption of MB on the bentonite clay composite primarily followed a monolayer adsorption mechanism. Using the Langmuir isotherm model, the experimental results were consistent, indicating the monolayer adsorption mechanism. Finally, this study demonstrated that the bentonite-SB adsorbent had enormous promise for the elimination of methylene blue (MB) from wastewaters, as evidenced by the electron density mapping within the molecular electrostatic potential plot and the electrostatic potential graphing within the iso-surface plot.

Eight polymer-metal complexes were synthesized from complexation of divalent Mn(II), Ni(II), Co(II), and Cu(II) metal ions with modified polystyrene-alt-(maleic anhydride) (PSMAP and PSMAM) ligands. The structures of these new complexes were characterized using a variety of techniques, including magnetic moment susceptibility, conductance measurements, FT-IR spectroscopy, ultraviolet-visible (UV-VIS), thermogravimetric analysis (TGA), as well as scanning electron microscopy (SEM). All metal-polymer complexes have a non-electrolytic nature based on conductance measurements. The polymer molecule behaves as neutral bidentate NO ligand through O atoms of carbonyl (C=O) and N atoms of amide (O=C-NH). Divalent Mn2+, Ni2+, Co2+ and Cu2+ complexes have an octahedral geometry based on their electronic spectra and magnetic values. Based on thermal analysis data, those new complexes are more thermally stable than the ligands. SEM and TEM are manipulated to give the surface structure and the particle size measurements where they give different shapes and sizes of the synthesized complexes.

Three new transition-metal complexes were produced by refluxing azodicarbonamide (ADCA) with nickel(II), copper(II), and zinc(II) solutions in a mixture of 50% (v/v) methanol and water. The magnitude of chelation between metal ions and ligand molecules was assessed by FT-IR, UV, elemental analysis, TGA, conductivity, mass, and magnetic susceptibility measurements. FT-IR analysis suggested a bi-dentate chelation in all complexes, which takes place through the N-azo and O-carbonyl groups. Based on the measurement of magnetic moments and spectral analysis, a distorted octahedral geometry was proposed for Ni(II) and Cu(II) complexes, whereas zinc complex showed a hexa-coordinated geometry. The optical band gaps of the nickel(II), copper(II) and zinc(II) complexes were found to be 1.91, 2.50, and 1.96 eV, respectively, which means that they can be employed as semiconductors and that they are in the same range as highly effective photovoltaic materials. The Urbach energy parameters were also estimated from other optical parameters. The biological activity of azodicarbonamide and its synthesized complexes has been screened against the selected gram bacteria (+ve) and fungi.

Terminalia arjuna possesses significant cardioprotective, antidiabetic and antioxidant properties as these properties are described in Ayurveda. In the present study, three flavonoids were isolated through the separation and chromatographic purification of the whole plant material of T. arjuna. Spectroscopic characterization identified one of them as a new flavonoid “Terminalone A (1)” and two known flavonoids i.e., 6-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one (2) and 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one (3). The bioactivity studies showed considerable antibacterial and antioxidant (DPPH radical scavenging) potential for all the three compounds 1–3 where the compound 1 showed strong antibacterial and antioxidant activity.

Organic dyes with enduring colors which are malodorous are a significant source of environmental deterioration due to their virulent effects on aquatic life and lethal carcinogenic effects on living organisms. In this study, the adsorption of methyl green (MG), a cationic dye, was achieved by using ZIF-67, which has been deemed an effective adsorbent for the removal of contaminants from wastewater. The characterization of ZIF-67 was done by FTIR, XRD, and SEM analysis. The adsorption mechanism and characteristics were investigated with the help of control batch experiments and theoretical studies. The systematical kinetic studies and isotherms were sanctioned with a pseudo-second-order model and a Langmuir model (R2 = 0.9951), confirming the chemisorption and monolayer interaction process, respectively. The maximum removal capacities of ZIF-67 for MG was 96% at pH = 11 and T = 25 °C. DFT calculations were done to predict the active sites in MG by molecular electrostatic potential (MEP). Furthermore, both Molecular dynamics and Monte Carlo simulations were also used to study the adsorption mechanism.

The drug barbital (Bar) has a strong sedative–hypnotic effect. The intermolecular charge transfer compounds associated with the chemical reactions between Bar and some π acceptors, such as 2,6-dibromoquinone-4-chloroimide (DBQ), tetracyanoquinodimethane (TCNQ), chloranil (CHL), and chloranilic acid (CLA), have been synthesized and isolated in solid state. The synthesized products have the molecular formulas (Bar–DBQ), (Bar–TCNQ), (Bar–CHL), and (Bar–CLA) with 1:1 stoichiometry based on Raman, IR, TG, 1H NMR, XRD, SEM, and UV-visible analysis techniques. Additionally, the comparative analysis of molecular docking between the donor reactant moiety, Bar, and its four CT complexes was conducted using two neurotransmitter receptors (dopamine and serotonin). The docking results obtained from AutoDockVina software were investigated by a molecular dynamics simulation technique with 100ns run. The molecular mechanisms behind receptor–ligand interactions were also looked into. The DFT computations were conducted using theory at the B3LYP/6-311G++ level. In addition, the HOMO LUMO electronic energy gap and the CT complex’s optimal geometry and molecule electrostatic potential were examined.

Poor mood, lack of pleasure, reduced focus, remorse, unpleasant thoughts, and sleep difficulties are all symptoms of depression. The only approved treatment for children and adolescents with major depressive disorder (MDD) is fluoxetine hydrochloride (FXN), a serotonin selective reuptake inhibitor antidepressant. MDD is the most common cause of disability worldwide. In the present research, picric acid (PA); dinitrobenzene; p-nitro benzoic acid; 2,6-dichloroquinone-4-chloroimide; 2,6-dibromoquinone-4-chloroimide; and 7,7′,8,8′-tetracyanoquinodimethane were used to make 1:1 FXN charge-transfer compounds in solid and liquid forms. The isolated complexes were then characterized by elemental analysis, conductivity, infrared, Raman, and 1H-NMR spectra, thermogravimetric analysis, scanning electron microscopy, and X-ray powder diffraction. Additionally, a molecular docking investigation was conducted on the donor moiety using FXN alone and the resulting charge transfer complex [(FXN)(PA)] as an acceptor to examine the interactions against two protein receptors (serotonin or dopamine). Interestingly, the [(FXN)(PA)] complex binds to both serotonin and dopamine more effectively than the FXN drug alone. Furthermore, [(FXN)(PA)]–serotonin had a greater binding energy than [FXN]–serotonin. Theoretical data were also generated by density functional theory simulations, which aided the molecular geometry investigation and could be beneficial to researchers in the future.

Ferric chloride salt (FeCl3) is a typical vacant orbital acceptor that accepts electrons from urea molecules. This donor-acceptor interaction yields a Fe3O4 oxide, which can be used for preparing novel adsorbent material. Activated carbon (AC) materials, derived from biomass precursors and used for environmental remediation, have gained increasing attention owing to their sustainability, eco-friendly nature, ease of fabrication, and cost-effectiveness. Globally, a large amount of consumed tea leaf materials is discarded as solid waste. The present study aimed to reuse consumed tea leaves to generate biomass-derived-ACs and coupling AC with Fe3O4 oxide to generate Fe3O4-carbon-based composite for environmental remediation. The synthesized Fe3O4-carbon-based composite was examined to remove four common organic pollutant dye models from an aqueous solution. The effects of several parameters on the adsorption capacity of the synthesized composite were analyzed, and equilibrium data were examined. We found that the synthesized composite displayed promising adsorption activity against the investigated dyes.

This data article is related to a research paper entitled ''Correlations between spectroscopic data for charge-transfer complexes of two artificial sweeteners, aspartame and neotame, generated with several π-acceptors'' [J. Mol. Liq. 333 (2021) 115904] [1]. Herein we present stoichiometric data of charge-transfer (CT) complexes generated from the interaction between aspartame and neotame with three π-acceptors in methanol solvent at room temperature. The investigated π-acceptors were picric acid (PA), chloranilic acid (CA), and 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ), where the methods used to determine the stoichiometry of the CT interaction were the spectrophotometric titration method and the Job's continuous variation method.

This article is related to a research paper entitled “Exploring the charge-transfer chemistry of fluorine-containing pyrazolin-5-ones: The complexation of 1-methyl-3-trifluoromethyl-2-pyrazoline-5-one with five π-acceptors” [J. Mol. Liq. 331 (2021) 115814] [1]. Herein we present photographic data that showed the color change after mixing methanolic solutions of 1-methyl-3-trifluoromethyl-2-pyrazoline-5-one (donor) with each of the investigated π-acceptor [picric acid (PA), chloranilic acid (CLA), fluoranil (TFQ), DDQ, and TCNQ]. Stoichiometry data for the interaction of the donor with all acceptors determined in solution state by the spectrophotometric titration method and the Job's continuous variation method were presented. The data presented are useful for understand that the charge-transfer (CT) complexation between a donor and an acceptor, generally, is characterized by a strong color change, and to understand the stoichiometry between these molecules.

This work reports the formation of a novel adsorbent, prepared by activating bentonite with cinnamic acid, which is highly efficient to remove dyes from wastewater. The adsorption efficiency of the cinnamic acid activated bentonite was compared with unmodified bentonite by removing methyl orange and rhodamine-B from polluted water. The characterization was performed through X-ray diffraction (XRD) Fourier transform infrared (FTIR) and scanning electron microscopy (SEM). The results indicated that acidic pH and low temperature were more suitable for the selected dyes adsorption. The analysis of the data was done by the Langmuir and Freundlich isotherms; the Freundlich isotherm showed more suitability for the equilibrium data. The data were further analyzed by pseudo-first and pseudo-second-order models to study adsorption kinetics. The results showed that methyl orange and rhodamine-B adsorption obeyed pseudo-order kinetics. The results obtained from this research suggested that acid activation of bentonite with cinnamic acid increased the surface area of the clay and hence enhanced its adsorption efficiency. The maximum adsorption efficiency for the removal of methyl orange and rhodamine-B was up to 99.3 mg g−1 and 44.7 mg g−1, respectively, at 25 °C. This research provides an economical modification technique of bentonite, which makes it cost-effective and a good adsorbent for wastewater treatment.

New Cu(II), Ni(II), Co(II), and Mn(II) complexes of the gabapentin (Gpn) bidentate drug ligand were synthesized and studied using elemental analyses, melting temperatures, molar conductivity, UV–Vis, magnetic measurements, FTIR, and surface morphology (scanning (SEM) and transmission (TEM) electron microscopes).The gabapentin ligand was shown to form monobasic metal:ligand (1:1) stoichiometry complexes with the metal ions Cu(II), Ni(II), Co(II), and Mn(II). Molar conductance measurements in dimethyl-sulfoxide solvent with a concentration of 10−3 M correlated to a non-electrolytic character for all of the produced complexes. A deformed octahedral environment was proposed for all metal complexes. Through the nitrogen atom of the –NH2 group and the oxygen atom of the carboxylate group, the Gpn drug chelated as a bidentate ligand toward the Mn2+, Co2+, Ni2+, and Cu2+ metal ions. This coordination behavior was validated by spectroscopic, magnetic, and electronic spectra using the formulas of the [M(Gpn)(H2O)3(Cl)]·nH2O complexes (where n = 2–6).Transmission electron microscopy was used to examine the nanostructure of the produced gabapentin complexes. Molecular docking was utilized to investigate the comparative interaction between the Gpn drug and its four metal [Cu(II), Ni(II), Co(II), and Mn(II)] complexes as ligands using serotonin (6BQH) and dopamine (6CM4) receptors. AutoDock Vina results were further refined through molecular dynamics simulation, and molecular processes for receptor–ligand interactions were also studied. The B3LYP level of theory and LanL2DZ basis set was used for DFT (density functional theory) studies. The optimized geometries, along with the MEP map and HOMO → LUMO of the metal complexes, were studied.

The solid adducts of SnCl2.(3amt).H2O, SnCl2.2(3amt).H2O, CdCl2.(3amt), CdCl2.2(3amt), SnCl2.(2mct).0.5H2O, SnCl2.2(2mct), CdCl2.(2mct), CdCl2.2(2mct).H2O, SnCl2.(2mcp).1.5H2O, >2.2(2mcp).4H2O, CdCl2.(2mcp), CdCl2.2(2mcp), SnCl2.(4amt).4H2O, SnCl2.2(4amt).1.5H2O, CdCl2.(4amt).H2O, and CdCl2.2(4amt) (where the 3amt, 4amt, 2mct, and 2mcp represent 3-amino-1,2,4-triazole, 4-amino-1,2,4-triazole, 2-mercaptothiazoline, and 2-mercaptopyridine simple organic chelates, respectively) were prepared using a solid-state route and investigated by CHN elemental analysis and infrared spectroscopy. Additionally, we investigated the thermogravimetric characterization and antimicrobial proprieties. It is verified that for 3amt and 4amt adducts, the coordination occurs through nitrogen atom. For 2mct compounds, the coordination occurs through nitrogen (Sn) or sulfur (Cd). For 2mcp adducts, both coordination sites nitrogen and sulfur are involved. By examination of TG curves, it is confirmed that for each hydrated compounds, the first mass loss step is linked with the release of water molecules followed by the release of ligand molecules and sublimation of the metal chloride. Furthermore, it is verified that, considering only the release of ligand molecules (3amp, 4amp, 2mct, or 2mcp), the cadmium adducts are always more stable than the correspondent tin adducts probably due to the formation of cross-linking bonds in these compounds. Finally, of these 16 adducts, 14 showed antimicrobial activities against different bacterial and fungal strains.

The charge transfer interactions between the seproxetine (SRX) donor and π-electron acceptors [picric acid (PA), dinitrobenzene (DNB), p-nitrobenzoic acid (p-NBA), 2,6-dichloroquinone-4-chloroimide (DCQ), 2,6-dibromoquinone-4-chloroimide (DBQ), and 7,7′,8,8′-tetracyanoquinodi methane (TCNQ)] were studied in a liquid medium, and the solid form was isolated and characterized. The spectrophotometric analysis confirmed that the charge–transfer interactions between the electrons of the donor and acceptors were 1:1 (SRX: π-acceptor). To study the comparative interactions between SRX and the other π-electron acceptors, molecular docking calculations were performed between SRX and the charge transfer (CT) complexes against three receptors (serotonin, dopamine, and TrkB kinase receptor). According to molecular docking, the CT complex [(SRX)(TCNQ)] binds with all three receptors more efficiently than SRX alone, and [(SRX)(TCNQ)]-dopamine (CTcD) has the highest binding energy value. The results of AutoDock Vina revealed that the molecular dynamics simulation of the 100 ns run revealed that both the SRX-dopamine and CTcD complexes had a stable conformation; however, the CTcD complex was more stable. The optimized structure of the CT complexes was obtained using density functional theory (B-3LYP/6-311G++) and was compared.

Haloperidol (HPL) is a typical antipsychotic drug used to treat acute psychotic conditions, delirium, and schizophrenia. Solid charge transfer (CT) products of HPL with 7,7,8,8-tetracyanoquinodimethane (TCNQ) and picric acid (PA) have not been reported till date. Therefore, we conducted this study to investigate the donor–acceptor CT interactions between HPL (donor) and TCNQ and PA (π-acceptors) in liquid and solid states. The complete spectroscopic and analytical analyses deduced that the stoichiometry of these synthesized complexes was 1:1 molar ratio. Molecular docking calculations were performed for HPL as a donor and the resulting CT complexes with TCNQ and PA as acceptors with two protein receptors, serotonin and dopamine, to study the comparative interactions among them, as they are important neurotransmitters that play a large role in mental health. A molecular dynamics simulation was ran for 100 ns with the output from AutoDock Vina to refine docking results and better examine the molecular processes of receptor–ligand interactions. When compared to the reactant donor, the CT complex [(HPL)(TCNQ)] interacted with serotonin and dopamine more efficiently than HPL only. CT complex [(HPL)(TCNQ)] with dopamine (CTtD) showed the greatest binding energy value among all. Additionally, CTtD complex established more a stable interaction with dopamine than HPL–dopamine.

The impact of the charge transfer complex on the dielectric relaxation processes in free poly(methyl methacrylate) (PMMA) polymer sheets was investigated. The frequency dependence of dielectric properties was obtained over the frequency range 0.1 Hz–1 MHz at temperatures ranging between 303 K and 373 K for perylene dye and acceptors (picric acid (PA) and chloranilic acid (CLA)) in an in situ PMMA polymer. The TG/dTG technique was used to investigate the thermal degradation of the synthesized polymeric sheets. Additionally, the kinetic parameters have been assessed using the Coats–Redfern relation. The dielectric relaxation spectroscopy of the synthesized polymeric sheets was analyzed in terms of complex dielectric constant, dielectric loss, electrical modulus, electrical conductivity, and Cole–Cole impedance spectroscopy. α- and β-relaxation processes were detected and discussed. The σ(ω) dispersion curves of the synthesized polymeric sheets show two distinct regions with increasing frequency. The impedance data of the synthesized polymeric sheets can be represented by the equivalent circuit (parallel RC).

The aim of this study was to assess the utility of inexpensive techniques in evaluating the interactions of risperidone (Ris) with different traditional π-acceptors, with subsequent application of the findings into a Ris pharmaceutical formulation with improved therapeutic properties. Molecular docking calculations were performed using Ris and its different charge-transfer complexes (CT) with picric acid (PA), 2,3-dichloro-5,6-dicyanop-benzoquinon (DDQ), tetracyanoquinodimethane (TCNQ), tetracyano ethylene (TCNE), tetrabromo-pquinon (BL), and tetrachloro-p-quinon (CL), as donors, and three receptors (serotonin, dopamine, and adrenergic) as acceptors to study the comparative interactions among them. To refine the docking results and further investigate the molecular processes of receptor–ligand interactions, a molecular dynamics simulation was run with output obtained from AutoDock Vina. Among all investigated complexes, the [(Ris) (PA)]-serotonin (CTcS) complex showed the highest binding energy. Molecular dynamics simulation of the 100 ns run revealed that both the Ris-serotonin (RisS) and CTcS complexes had a stable conformation; however, the CTcS complex was more stable.

Adrenaline (Adr) reacts with chlorides of Y3+, Ce3+, Nd3+ and Sm3+ in methanol at 60 °C to yield metal ion adducts of definite composition. These compounds are characterized by elemental analyses, molar conductivity, UV-Vis., 1H–NMR, Raman laser, scanning electron microscopy, energy-dispersive X-ray spectroscopy (EDX), and mid infrared spectral measurement investigations. The adducts are found to have the formulae [Y2(Adr)2(H2O)8]Cl3.8H2O, [Ce(Adr)2(H2O)2]Cl3.10H2O, [Nd(Adr)2(H2O)2]Cl3.6H2O, and [Sm(Adr)2(H2O)2]Cl3.12H2O, respectively. The two phenolic groups of the catechol moiety are linked to central metal ions based on the infrared and Raman laser spectra. The new compounds were tested against five gram-positive and two-gram negative bacteria, in addition to two Aspergillus strains. Metal adducts were shown to have stronger antibacterial and antifungal properties than free adrenaline compounds.

Continuous exposure to sodium fluoride (NaF) imbalances the oxidative status in the body. The current study investigated the effect of the selenium/chitosan-folic (Se/chitosan-folic acid) novel metal complex on oxidative injury and tissue damage in the hepatic tissues of male rats exposed to (NaF). Male rats received NaF (10.3 mg/kg) and Se/chitosan-folic acid (0.5 mg/Kg) orally for successive 30 days. Male rats exposed to NaF showed multi-histopathological alterations in the hepatic tissues including degenerative changes. NaF exposure elevated hepatic oxidative stress markers, lipid peroxidation, and lowered the antioxidant defense enzymes. Se/chitosan-folic acid novel complex supplementation significantly prevented hepatic injury, suppressed reactive oxygen species (ROS) generation and lipid peroxidation, and enhanced the antioxidant defense enzymes. In addition, Se/chitosan-folic acid supplementation improved the hepatic tissues of NaF-exposed male rats. In conclusion, the Se/chitosan-folic acid novel metal complex protects against NaF-induced oxidative injury and tissue injury in the hepatic tissues of male rats. The Se/chitosan-folic acid novel metal complex upregulated the hepatic tissues and enhanced the antioxidant defense enzymes in male rats.

Globally, environmental pollution is an important issue. Various pollutants present in water resources, such as bacteria, heavy-metal ions, and organic pollutants, cause serious problems to the environment, animals, plants, and human health. Among the water resources, pollutants, dyestuff, which is discharged from dyeing, textile, and other industrial processes, is an important class of pollutants. Removing these dye pollutants from water resources and wastewater is vital and important due to their toxicity. In this work, a CrFeO3-carbon nanotube (CNT) adsorbent was synthesized using environmentally friendly methods. The synthesized CrFeO3-CNT adsorbent was characterized stoichiometrically, spectroscopically, and morphologically. The synthesized CrFeO3-CNT adsorbent was tested for the removal of two dyes: Methyl violet 2B (MV) and Azocarmine G2 (AC) from an aqueous solution. Crushing CrFeO3 composite with multi-walled fullerene CNT to prepare CrFeO3-CNT adsorbent improved the adsorption performance of free multi-walled fullerene CNT towards MV dye by 30% and towards AC dye by 33.3%.

Rapid economic and industrial development and population growth have made water contamination a serious environmental problem and a major threat to public health worldwide. Heavy metals are extensively used in numerous industrial applications and are some of the most important environmental contaminants. The impacts of heavy metals on the health of humans, animals, and plants make their removal from wastewater and water resources an important and vital issue. In this study, a simple and environmentally friendly method is proposed for the synthesis of a ZnFe2O4-carbon nanotube (CNT) adsorbent material. SEM/EDX analysis and Fourier-transform infrared spectrophotometry (FTIR) are used to characterize the synthesized adsorbent material. We test the synthesized adsorbent material’s ability to recover four heavy metals (Hg(II), Pb(II), Cd(II) and Sn(II) ions) from an aqueous solution. We show that crushing fullerene CNTs with the ZnFe2O4 composite improves the adsorption properties of free fullerene CNTs towards the investigated heavy metal ions by 25%.

This study aimed to synthesize quinolinone derivatives and investigate their cytotoxic activity. The compound 1-azacoumarin-3-carboxylic acid (2-oxo-1H-quinoline-3-carboxylic acid) was obtained via the cyclocondensation of 2-hydroxybenzaldehyde with diethyl malonate in base catalyst to give ethyl coumarin-3-carboxylate, followed by the ammonolysis of ester (ethyl coumarin-3-carboxylate) with ammonia in the presence of anhydrous potassium carbonate. Treatment of 2-oxo-1H-quinoline-3-carboxylic acid with acetic anhydride, cinnamaldehyde, cinnamic acid and methyl 5-phenyl-2-cyano-2,4-pentadienoate under different conditions led to the formation of 1 (substituted) aza coumarin-3-carboxylic acids (1-N-(acetyl)-azacoumarin-3-carboxylic acid, 1-N-(2-Formyl-1-phenyl) vinyl-azacoumarin-3-carboxylic acids, 1-N-[2-(Hydroxy) carbonyl-1-(Phenyl) vinyl]-azacoumarin-3-carboxylic acid and 1-N-(4-Cyano-5-methoxy-5-oxo-1-Phenylpenta-1,3-diene-1-y)-azacoumarin-3-carboxylic 284 acid), respectively. The structures of synthesized 1-(substituted) azacoumarin-3-carboxylic acids were confirmed based on spectroscopic methods (IR and NMR), along with elemental analyses. Interestingly compound 6 demonstrated probable impacts as an anti-cancer drug against the MCF-7 cell line. The mechanism of action was assessed using a flow cytometric assay. The outcomes revealed that compound 6 could arrest the cell cycle at G2/M phase and pre-G1 apoptosis.

This research aimed to produce new 1-[(aryl)(3-amino-5-oxopyrazolidin-4-ylidene) methyl]-2-oxo-1,2-dihydroquinoline-3-carboxylic acid derivatives and check their anticancer effect against the breast cancer MCF-7 cell line. The 2-oxo-1,2-dihydroquinoline-3-carboxylic acid (4) compound was obtained by hydrolyzing ethyl 2-oxo-1,2-dihydroquinoline-3-carboxylate (2) with thiourea and anhydrous potassium carbonate ethanol, which was then treated with ethyl 3-substituted 2-cyanoacrylates (6) in the presence of triethylamine in diethyl formamide to give 1-[2-(ethoxy)carbonyl-2-cyano-1-arylvinyl]-2-oxo-1,2-dihydroquinoline-3-carboxylic (7a,d). Cyclization of compound 7 with hydrazine hydrate ethanol inferred the association of 1-[(aryl)(3 amino-5-oxopyrazolidin-4-ylidene)methyl-2-oxo-1,2-dihydroquinol-3-carboxylates (8a,d). Spectroscopic and micro-analytical techniques such as IR, NMR, and elemental analysis were used to validate the structure of the synthesized organic compounds. The anticancer effects of the synthesized compounds 7a–d and 8a–d were tested by using the MTT assay on the MCF-7 cell line. When compared to the reference compound Dox, the compounds 7b,c and 8a–c demonstrated strong anticancer activity against the MCF-7 cell line. The anticancer effects of the synthesized compounds 7a–d and 8a–d were tested against the MCF-7 cell line, using MTT assay. The compounds 7b,c and 8a–c showed significant anticancer activity compared to the reference compound Dox against the MCF-7 cell line.

Herein, we report the synthesis of eight new mononuclear and binuclear Co2+, Ni2+, Cu2+, and Zn2+ methoxy thiosemicarbazone (MTSC) complexes aiming at obtaining thiosemicarbazone complex with potent biological activity. The structure of the MTSC ligand and its metal complexes was fully characterized by elemental analysis, spectroscopic techniques (NMR, FTIR, UV-Vis), molar conductivity, thermogravimetric analysis (TG), and thermal differential analysis (DrTGA). The spectral and analytical data revealed that the obtained thiosemicarbazone-metal complexes have octahedral geometry around the metal center, except for the Zn2+-thiosemicarbazone complexes, which showed a tetrahedral geometry. The antibacterial and antifungal activities of the MTSC ligand and its (Co2+, Ni2+, Cu2+, and Zn2+) metal complexes were also investigated. Interestingly, the antibacterial activity of MTSC- metal complexes against examined bacteria was higher than that of the MTSC alone, which indicates that metal complexation improved the antibacterial activity of the parent ligand. Among different metal complexes, the MTSC- mono- and binuclear Cu2+ complexes showed significant antibacterial activity against Bacillus subtilis and Proteus vulgaris, better than that of the standard gentamycin drug. The in silico molecular docking study has revealed that the MTSC ligand could be a potential inhibitor for the oxidoreductase protein.

Metal-ligand complexes have attracted major interest due to their potential medical applications as anticancer agents. The work described in the current article aimed to synthesize, spectroscopic, thermal, and biological studies of some metal-diimine complexes. A diimine ligand, namely 2-{[2-(4-chlorophenyl)-2-hydroxyvinyl]-hydrazonomethyl}phenol (diim) was prepared via the reaction of p-chlorophenacyl bromide with hydrazine hydrate in ethanol, then condensation was completed with 2-hydroxybenzaldehyde in acetic acid. The Co(II), Ni(II), Cu(II), and Zn(II) complexes were prepared with a metal:ligand stoichiometric ratio of (2:1). 1H-NMR, UV-Vis, FTIR spectroscopic data, molar conductivity measurements, and microanalytical data (carbon, hydrogen, nitrogen, and halogen) were used for characterization of the formed ligand and its metal complexes. It was found that the diimine ligand act as tetradentate fashion. The non-electrolytic character for all the complexes was proved by molar conductivity. The first metal atom of the synthesized binuclear diimine complexes coordinates with the nitrogen of hydrazine group and oxygen of OH group. While, the second metal atom coordinates with the other nitrogen atom of the hydrazine group and oxygen of phenolic group. All the synthesized metal complexes have a six-coordinated except for Zn(II) has four-coordinated. Thermogravimetric analysis and its differential analysis were done to discuss the thermal degradation of the free ligand and its metal complexes. Molecular docking calculation showed that the diimine ligand is a good inhibitor for breast cancer 3hb5 and 4o1v kidney cancer proteins. Additionally, these compounds were evaluated as antibacterial and antifungal agents.

The aim of this study was to evaluate the antioxidant and anti-inflammatory effects of the new [Ru(Q)(Cl)2(H2O)2] complex (RuIII/Q). A new vital complex containing quercetin flavonoid compound (Q) with ruthenium (III) ions was synthesized. The molar conductivity of the RuIII/Q complex was measured in dimethylsulfoxide (DMSO) with value 12 (Ω−1 mol−1 cm−1, indicating their non-electrolytic nature. Infrared (FTIR) spectroscopic investigation of the RuIII/Q complex indicated that Q is coordinated as a bidentate with Ru metal ions through the oxygen of carbonyl C(4)=O group and oxygen of phenolic C(3)−O group based on the wavenumber shifts at 1654 and 1335 cm−1 respectively. The electronic (UV−Vis) spectra and the magnetic susceptibility value (1.85 B.M.) revealed that the Ru(III) complex has an octahedral geometry. The average diameter of the RuIII/Q nanoparticles was approximately 7–15 nm according to the transmission electron microscopy. The thermogravimetric study (TG/DTG) indicates that the RuIII/Q compound is quite stable until 300 °C. To assess biological activity, 60 male rats were allocated to six groups, namely control, DG (D-galactose), Q, RuIII/Q, DG plus Q, and DG plus RuIII/Q. Antioxidant enzymes (SOD, CAT, GPx, and GRx), markers of lipid peroxidation (such as MDA), expression of genes (namely Nrf2, Cu-ZnSOD, CAT, GPx, cyto c, P53, Bax, BCl2, caspase-3, and caspase-9 in testicular tissue), glutamate, 4-hydroxynonenal (HNE), GSH, HCY, amyloid beta, and GABA levels were evaluated in brain tissues. Cytokines, such as IL-6 and TNF-α, histological and ultrastructural studies were estimated in both the brain and testicular tissues, while the comet assay was performed in the brain tissue. RuIII/Q administration either alone or combined with DG reduced oxidative injury to normal levels and decreased apoptotic activities. Thus, RuIII/Q inhibited injury in both the testis and brain and reduced oxidative stress in male rats. The (RuIII/Q) complex has a potent ameliorative effect against aging neurotoxicity, reproductive toxicity, and antihepatic cancer activity induced by D-galactose (DG).

One of the most pressing global concerns is how to provide a clean environment for future generations given the exacerbation of urban, agricultural, industrial, and economic activities due to the escalating size of the global population. A polyamidoamine (PAMAM) dendrimer peripherally modified with 4-N,N′-dimethylethylenediamine-1,8-naphthalmide as a chromophore was synthesized and utilized to capture hazardous heavy metal ions. This modified fluorescent dendrimer (FCD) was complexed with Group 12 metal ions (Zn2+, Cd2+, and Hg2+) at a 2:1 (metal: FCD) ratio. Electronic absorption, fluorescence emission, Infra-red (IR), and nuclear magnetic resonance (1H NMR) spectroscopies, conductivity, CHN elemental, thermogravimetry, scanning electron microscopy (SEM), and transmission electron microscopy (TEM) analyses were used to characterize the resulting metal complexes. These assays revealed that the synthesized complexes were yellow-colored, thermally stable, nanoscale-sized, and composed of [M2FCD]·4Cl2. Considerable spectral shifts were observed in the emission and absorption spectra of the FCD molecule after binding the Zn2+ ions, which can be used to differentiate the Zn2+ complex from the other two complexes. This work provides basic data to facilitate the detection, quantification, and removal of environmentally hazardous heavy metal ions through complexation with a fluorescent dendrimer.

Cancer is one of the leading causes of death worldwide. Although several potential therapeutic agents have been developed to efficiently treat cancer, some side effects can occur simultaneously. Papaverine, a non-narcotic opium alkaloid, is a potential anticancer drug that showed selective antitumor activity in various tumor cells. Recent studies have demonstrated that metal complexes improve the biological activity of the parent bioactive ligands. Based on those facts, herein we describe the synthesis of novel papaverine–vanadium(III), ruthenium(III) and gold(III) metal complexes aiming at enhancing the biological activity of papaverine drug. The structures of the synthesized complexes were characterized by various spectroscopic methods (IR, UV–Vis, NMR, TGA, XRD, SEM). The anticancer activity of synthesized metal complexes was evaluated in vitro against two types of cancer cell lines: human breast cancer MCF-7 cells and hepatocellular carcinoma HepG-2 cells. The results revealed that papaverine-Au(III) complex, among the synthesized complexes, possess potential antimicrobial and anticancer activities. Interestingly, the anticancer activity of papaverine–Au(III) complex against the examined cancer cell lines was higher than that of the papaverine alone, which indicates that Au-metal complexation improved the anticancer activity of the parent drug. Additionally, the Au complex showed anticancer activity against the breast cancer MCF-7 cells better than that of cisplatin. The biocompatibility experiments showed that Au complex is less toxic than the papaverine drug alone with IC50 ≈ 111 µg/mL. These results indicate that papaverine–Au(III) complex is a promising anticancer complex-drug which would make it a suitable candidate for further in vivo investigations.

A new six intraperitoneal injections insulin-mimetic vanadyl(IV) compounds [(VO)(FA)(AAn)] (where n = 1–6: AA1 = isoleucine, AA2 = threonine, AA3 = proline, AA4 = phenylalanine, AA5 = lysine, and AA6 = glutamine) were synthesized by the chemical reactions between folic acid (FA), VOSO4, and amino acids (AAn) with equal molar ratio 1:1:1 in neutralized media. These complexes were characterized by elemental analysis and estimation of vanadyl(IV) metal ions. The thermal stability behavior of these complexes was studied by TG-DTG-DTA analyses. The structures of these complexes were elucidated by spectroscopic methods like infrared, electron spin resonance (ESR), and solid reflectance spectroscopes. The powder X-ray diffraction (XRD) study suggested the crystalline nature of the complexes. Magnetic moments and electronic spectra revealed the square-pyramid geometrical structure of the complexes. The conductivity results refereed that all synthesized vanadyl(IV) complexes were of a non-electrolyte behavior. The infrared spectra assignments of these complexes revealed that the FAH2 and AAn chelates act as a bidentate ligation. The chelation towards vanadyl (IV) ions existed via deprotonation of one of the carboxylic groups of FAH2 drug ligand, and so amino acids act as bidentate ligands via N-amino and O-carboxylate groups. Both scanning and transmission electron microscope (SEM and TEM) techniques were used to investigate the surface morphology. The main task of this research is the aim of designing a new insulin alternative antidiabetic drug agent. The antidiabetic efficiency of these complexes was evaluated in streptozotocin-induced diabetic male albino rats. Liver and kidney functions, insulin and blood glucose levels, lipid profile, and superoxide dismutase antioxidant (SOD) are verified identifiers for the efficiency of VO(IV)/FA/AAn system compounds as antidiabetic drug agents.

This article aimed to synthesis, spectroscopic, physicochemical characterizations, and catalytic studies on some ofloxacin (OFL) complexes with ruthenium(III) [Ru(III)] metal ions. The Ru(III)-OFL complex, [Ru(OFL)2(Cl)2]Cl and two mixed-ligand complexes, [Ru(OFL)(AA)(H2O)2]Cl2 derived from OFL as the primary ligand and amino acids [AA; either glycine (Gly) or alanine (Ala)] as the secondary ligands, were synthesized and characterized using microanalytical, spectroscopic, and physical techniques including element composition, molar conductivity, infrared, electronic spectra, thermal, X-ray powder diffraction (XRD), Energy dispersive X-ray spectroscopy (EDX), Scanning electron microscopy (SEM), and Transmittance electron microscopy (TEM) analyses. The element analysis data describe the formation of 1:2 [Ru(III):OFL] and 1:1:1 [Ru(III):OFL:AA] complexes. The octahedral geometry of the complexes was confirmed by their magnetic moment and diffused reflectance. Fourier Transform Infrared spectroscopic (FTIR) measurements suggested that the ligands chelated with Ru(III) ions through the nitrogen atoms of the piperazine ring. In vitro antibacterial efficiency of the OFL compounds was evaluated by paper disc diffusion method. Significant antimicrobial activities were observed for some compounds of the series.

Complexes of Mg(II), Ca(II), Ba(II) and Sr(II) with paracetamol drug were synthesized and characterized by elemental analysis, conductivity, UV–Vis, IR, and 1H NMR spectroscopy and thermal analysis, as well as screened for antimicrobial activity. The IR spectral data suggested that the ligand behaves as paracetamol behaves as a neutral bidentate ligand coordinated to the metal ions via the lone pair of electrons of nitrogen and carbonyl-O atoms of the amide group. From the microanalytical data, the stoichiometry of the complexes reacts with Mg(II), Ca(II), Ba(II) and Sr(II) by molar ratios (2:1) (paracetamol:metal ion). The thermal behavior (TG/DTG) of the complexes was studied. The ligand and their metal complexes were screened against both of antibacterial and fungicidal activities.

Two new melamine (MA) charge transfer complexes with quinol and picric acid in aqua media have been synthesized and structurally characterized. The obtained complexes with the general formula [(MA)(acceptor)2] with a 2:1 acceptor:donor molar ratio. Elemental analysis (CHN), electronic spectra, photometric titration, mid infrared spectra, 1H NMR spectra and thermogravimetric analysis (TG) were used to predict the position of the charge transfer interaction between the donating and accepting sites. The MA CT-complexes were antimicrobial assessment against two kinds of bacterial and fungal species.

Investigation of charge-transfer (CT) complexes of drugs has been recognized as an important phenomenon in understanding of the drugâreceptor binding mechanism. Structural, thermal, morphological and biological behavior of CT complexes formed between drug quinidine (Qui) as a donor and quinol (QL), picric acid (PA) or dichlorodicyanobenzoquinone (DDQ) as acceptors were reported. The newly synthesized CT complexes have been spectroscopically characterized via elemental analysis; infrared (IR), Raman, 1H NMR and electronic absorption spectroscopy; powder X-ray diffraction (PXRD); thermogravimetric (TG) analysis and scanning electron microscopy (SEM). It was found that the obtained complexes are nanoscale, semi-crystalline particles, thermally stable and spontaneous. The molecular composition of the obtained complexes was determined using spectrophotometric titration method and was found to be 1:1 ratios (donor:acceptor). Finally, the biological activities of the obtained CT complexes were tested for their antibacterial activities. The results obtained herein are satisfactory for estimation of drug Qui in the pharmaceutical form. Keywords: Quinidine, Charge-transfer interaction, Powder X-ray diffraction, Morphology, Thermal analysis

In the present study, a novel [(AMP)(VO)(H2O)2] complex was formed through chemical reactions between oxidovanadium(IV)sulfate and adenosine monophosphate. This complex was characterized using various analyses, including microanalytical, molar conductivity, spectroscopic (solid reflectance and FTIR), magnetic susceptibility, thermogravimetric (TGA), X-ray powder diffraction (XRD), and scanning (SEM) and transmission (TEM) electron microscopy. The in vivo antidiabetic activity of the oxidovanadium(IV) complex was determined using streptozotocin-induced rats. The results suggested that the synthesized complex can be used as an antidiabetic agent based on the observed biochemical effects.

Charge-transfer (CT) complexes formed between Rhodamine 6G (Rh6G) as donor with iodine, CLA and PA as acceptors have been studied spectrophotometrically. The synthesis and characterization of Rhodamine 6G CT-complexes of iodine, [(Rh6G)2]I+.I3ˉ, chloranilic acid (CLA), [(Rh6G)(CLA)] and picric acid (PA) [(Rh6G)(PA)] were described. These complexes are readily prepared from the reaction of Rh6G with I2, CLA and PA with CHCl3 solvent. Mid and far IR, 1H-NMR, UV-Vis techniques, elemental analyses (CHN) and thermal studies, characterize the three new Rhodamine 6G charge-transfer complexes. Modified Benesi-Hildebrand method was applied to the determination of association constant and molar extinction coefficient.