The increased world population demands that renewable and alternative sources of energy that can meet present and future energy demands be explored at large scale. Energy scientists are working to harvest two of the most abundant resources on earth i.e. water through hydrogen production and sunlight through PV solar cells. Hydrogen production is a complicated, expensive and time-consuming process. Direct conversion of sunlight into electricity through PV solar cells is a simple, cost-effective and efficient process. The current photovoltaic solar cell market is dominated by silicon-based materials, which are expensive, toxic and difficult to install. To produce low-cost, eco-friendly and efficient PV solar cells, various techniques such as heterojunction formation, photosensitization and doping are being employed. Alkali doping has been used widely, but their results are not promising for commercial application and their toxic nature is an additional disadvantage. Although there is limited research on bismuth doping, it is considered a potential candidate for PV doping, as it enhances the stability, efficiency and tunability of electronic as well as optical properties. Bismuth doping increases crystal size, narrows the band gap, reduces synthesis temperature and stabilizes the PV material for long-term use. These properties lead to higher power conversion efficiency (max. 17.4
A comprehensive structural and physicochemical investigation of a novel series of n-alkyl-iso-thiouronium salts derived from 7-chloro-4,6-dinitro-5-oxidobenzofuroxan (CDNOBFX) is presented. By integrating DFT calculations with experimental FT-IR spectroscopy, we elucidate the rotamerism and bond-length alterations within the benzofuroxan core upon salt formation. The computational data reveal distinct geometric features for rotamers A and B, highlighting significant variations in key bonds (O-N, N–C, C-N–O) that correlate with the electronic redistribution during saltification. FT-IR spectroscopy confirms salt formation via the concurrent emergence of characteristic ammonium ( ν (NH)) and nitro ( ν (NO₂)) stretching/bending vibrations. The synthesized salts, characterised by NMR and elemental analysis, yield crystalline products whose thermal stability is assessed using TG/DSC. The incorporation of alkyl chains (C₁₀ to C₁₈) imparts amphiphilic character, which, coupled with the persistent benzofuroxan’s electrophilic core, underpins the observed broad-spectrum antimicrobial activity. Collectively, this work establishes a clear structure–property relationship, positioning these salts as tuneable scaffolds where structural and electronic features dictate functional efficacy.
Cassia angustifolia aqueous leaf extract (CA extract) mediated biogenic synthesis of copper oxide nanoparticles (CA-CuONPs) and characterization using SEM, TEM, EDAX, XRD analysis, UV-Visible and FT-IR spectra is reported. The colour change in reaction mixture from blue to green and then to brown confirmed the formation of nanoparticles. The reduction of bulk copper sulphate to CuONPs due to phytochemicals in CA extract was confirmed using FT-IR analysis. The broad peak near 420 nm in UV spectrum and XRD pattern matching with monoclinic CuO (JCPDS N. 00-041-0254) confirmed the purity of synthesized CA-CuONPs. The average particle size of synthesized CA-CuONPs was calculated using Image J software using TEM analysis data and was 19.64 (∼20) nm. The synthesized CA-CuONPs were screened for minimum inhibitory concentration (MIC) determination against pathogens E. coli, S. aureus, B. subtilis, P. aeruginosa, C. albicans and A. niger, for anthelmintic activity against Eisenia fetida, antidiabetic activity using α-amylase and α-glucosidase inhibition, anticancer activity using MTT assay and IC50 determination. A two-way ANOVA was performed to test for significant antimicrobial activity.
This study presents the synthesis of three tetradentate Schiff base ligands (H2Lⁿ) derived from alkoxysalicylaldehydes, along with their nickel(II) and copper(II) complexes. The compounds were characterized using multiple techniques, including elemental (CHN) analysis, FT-IR, and 1H NMR spectroscopy, though 1H NMR was not applied to the paramagnetic Cu(II) compounds. To further probe the electronic structure and bonding, analyses including molecular orbitals (MO), molecular electrostatic potentials (MEP), Mulliken charges, and natural bond orbitals (NBO) were conducted. AutoDock Vina software was employed for the computational analyses, providing the lowest binding free energy (ΔG°b, kcal/mol) and binding constant (Kb) values for the molecular interactions with deoxyribonucleic acid (DNA) and bovine serum albumin (BSA). Molecular docking studies were executed to explore the binding of H2Ln ligands and their Ni(II) and Cu(II) complexes within the active site of DNA, as well as their interactions with specific amino acid residues in BSA. All relevant bonds and interactions at the active sites of DNA and BSA were analyzed and visually mapped. The resulting Figs. depict the spatial organization of DNA along with critical residues, offering valuable information about the molecular dynamics underlying these interaction mechanisms. Results show that there is no hydrogen bond between Ni complexes with DNA and BSA residues in the active site, and there are only hydrophobic interactions.
Cyclin-dependent kinase 4 (CDK4), an important regulator of cell-cycle progression and a validated target for anticancer drug discovery. In this study, prenylated sulfur-containing amides isolated from Glycosmis pentaphylla underwent evaluation for inhibitory potential against CDK4 using an integrated computational approach. Molecular docking revealed favorable binding affinities, with ΔGdock values ranging from − 6.714 to − 8.616 kcal/mol. Compounds with ΔGdock ≤ − 8 kcal/mol, including glycopentamides B, G, H, K, M, and methylgerambullin, proceeded to 500 ns molecular dynamics (MD) simulations. Glycopentamide B (compound 2) exhibited the highest structural stability, reflected by the lowest RMSD values for both ligand and protein backbone. Interaction analysis highlighted the contribution of hydrophobic contacts and hydrogen bonding with key residues in maintaining stable binding. Binding free energy calculations using umbrella sampling combined with WHAM produced ΔGUS values from − 14.05 to − 4.96 kcal/mol. Glycopentamide B showed the most favorable binding affinity (− 14.05 kcal/mol), outperforming the reference inhibitor. These findings identify glycopentamide B as the most promising CDK4-binding candidate among the investigated compounds and support its further evaluation as a potential anticancer lead.
The reaction of 2-((arylamino)methylene)malononitriles with 2-(4-arylthiazol-2-yl)acetonitriles in methanol, mediated by a 1.2-fold excess of sodium methoxide, afforded 3-(arylamino)-2-(4-arylthiazol-2-yl)acrylonitriles in high yields (81–91
This study aims to investigate the impact of π-spacer system variations on a series of organic compounds, utilizing Density Functional Theory (DFT) and Time-Dependent Becke-Half and Half-Lee–Yang–Parr's (TD-BHandHlyp). The primary goal is to comprehensively elucidate the distinct geometrical and optoelectronic properties of the examined dyes, alongside analyzing their charge transfer dynamics and chemical reactivity parameters. D5, distinguished by its nearly planar structure, demonstrates unique geometrical properties significantly influencing the energy levels of its Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital. Notably, these energy levels are lower compared to the other dyes investigated in this study. Additionally, the presence of thiophene (D1), furan (D2), and thiazole (D4) molecules in the spacer induces a red-shifted absorption spectrum for compounds 1, 2, and 4, respectively. Furthermore, the results indicate that introducing the pyrrole unit (D3) to the π-linker structure of D3 enhances the injection energy (ΔGinject), regeneration energy (ΔGreg), and open circuit voltage (Voc).
The present study investigated the invitro antioxidant, ant-inflammatory and antibacterial activities of a newly synthesized compound, TEDTH. Antioxidant potential of TEDHT in comparison with the standard antioxidant, ascorbic acid (PC), using DPPH radical scavenging assay, while anti-inflammatory activity was assessed through the inhibition of protein denaturation, and antibacterial efficacy was determined by agar well diffusion method. TEDHT demonstrated a dose-dependent increase in antioxidant activity, with an IC50 value of 143.88 µg/ml, whereas ascorbic acid exhibited a significantly lower IC50 value of 26.20 µg/ml indicating higher potency. In the protein denaturation assay TEDTH showed a lower IC50 value of 181.78 µg/ml, whereas the diclofenac sodium showed 106.04 µg/ml, suggesting moderate anti-inflammatory potential. TEDHT showed selective antibacterial activity, with the most notable effect observed against Micrococcus luteus, Bacillus cereus, Staphylococcus epidermidis, Escherichia coli and Pseudomonas aeruginosa. These findings recommend that TEDHT holds moderate biological potential demanding further investigation into its mechanism of action and therapeutic potential. Density functional theory (DFT) calculations were carried out to investigate the nonlinear optical (NLO) behaviour of the compound. Key properties including molecular stability, charge transfer characteristics, and orbital interactions were systematically analyzed. In addition, parameters such as linear polarizability and hyperpolarizability were evaluated using molecular electrostatic potential (MEP) mapping, Mulliken atomic charge distribution, frontier molecular orbital (FMO) analysis, and natural bond orbital (NBO) analysis.
Mercury ions (Hg²⁺) are a kind of the cationic pollutants and serve as an indicator of the environmental heavy metal contamination. Therefore, it is particularly necessary to develop a simple, label-free, rapid and cost-effective method for Hg²⁺ detection. Herein, a UV-Vis spectroscopic method was established for the determination of Hg²⁺ based on T-Hg2+-T mismatch duplex-induced absorbance-off of copper nanoclusters (CuNCs). In the absence of Hg²⁺, sodium ascorbate (SA) reduced copper ions (Cu²⁺) with the poly(AT-TA) duplex DNA as the template, and the resulting product was CuNCs, which exhibited an obvious absorption peak. However, in the presence of Hg²⁺, the target oxidized CuNCs and disrupted the original base pairing of the duplex template, triggering the formation of the T-Hg2+-T mismatch duplex and resulting in the reduction in the amount and the absorption peak of CuNCs. Several important parameters, including reaction time, pH and the concentration of Cu²⁺, were optimized. Under the optimal conditions, the linear range for Hg²⁺ detection was 10 µM − 500 µM and the limit of detection was 1.84 µM. Furthermore, owing to the strong redox interaction between Hg²⁺ and CuNCs as well as the strong affinity between Hg2+ and thymine, this method demonstrated the good selectivity and the satisfactory recovery for Hg²⁺ detection in tap water. More importantly, the established method holds the great promise for the rapid screening of Hg²⁺, demonstrating the broad application potential in monitoring environmental pollution, analyzing industrial wastewater and screening highly contaminated samples.
Cadmium(II) coordination chemistry with salicylaldimine Schiff base ligands has attracted sustained attention owing to the remarkable structural flexibility of these ligands and their ability to support diverse di- and polynuclear architectures. The adaptable N,O-donor coordination environment, combined with the flexible coordination preferences of cadmium(II), enables the formation of complexes with varied nuclearities, bridging motifs, and coordination geometries. This review presents a comprehensive survey of reported di- and polynuclear cadmium(II) complexes derived from salicylaldimine Schiff base ligands, with emphasis on synthetic methodologies, structural diversity, and emerging functional properties. Particular attention is devoted to the influence of ligand denticity, bridging modes, ancillary ligands, and reaction conditions on nuclearity and overall assembly. Structural insights obtained from single-crystal X-ray diffraction studies are systematically analyzed, highlighting common coordination patterns and geometrical preferences as assessed through continuous shape measure analysis. The review further summarizes reported biological activities, including antibacterial, anti-biofilm, and urease inhibitory properties, alongside photoluminescent and semiconductor-like behavior arising from ligand-centered and metal-perturbed excited states. Correlations between structural features and observed physicochemical properties are critically discussed to identify governing design principles. By consolidating current advances in this specialized area of cadmium coordination chemistry, this review provides a useful framework for understanding structure–property relationships and outlines future opportunities for the rational design of multinuclear cadmium assemblies with enhanced functional performance. This review represents the synthesis, structure and biological application of di and polynuclear cadmium complexes with salen type Schiff base ligands.
The research involved the synthesis of several salen-type metal complexes, CuL, CoL, NiL, and ZnL, prepared from 4-diethylaminosalicylaldehyde (H2L) and 4-nitro-O-phenylenediamine using metal salts and a base. Spectral analysis techniques, including UV-DRS, FTIR, NMR, and ESI–MS, were applied to characterize the ligand and its metal complexes. The DPPH radical scavenging experiment was conducted to test the complexes' antioxidant capabilities. All the complexes and free ligand showed antioxidant properties; however, CoL had greater activity than the rest. The NiL compound had lower activities than the other metal complexes in the DPPH assay. Furthermore, biological studies indicated that the ligand and its complexes exhibited dose-dependent anti-proliferative activity against the MDA-MB-231 breast cancer cell line. The ligand and metal complexes also exhibited broad-spectrum antibacterial activity against E. coli, S. aureus, B. subtilis, and B. cereus, as well as P. aeruginosa and some activity against fungi, including Candida albicans, Aspergillus niger, and Microsporum gypseum, exposing the potential to be utilized as multi-functional antimicrobial agents.
Triple-negative breast cancer (TNBC) is one of the most aggressive subtypes of breast cancer and is characterized by early metastasis, poor prognosis, and limited therapeutic options. In this study, a multifunctional sterol-based hybrid nanoplatform, Chol-OH@1@Wog, was developed using microbial-derived sterol Chol-OH as a biocompatible hydrophobic scaffold and the natural flavonoid wogonin (Wog) as the therapeutic cargo. The resulting nanoparticles exhibited favorable physicochemical properties and enhanced the anti-proliferative activity of Wogonin against MDA-MB-231 TNBC cells. Mechanistic investigations revealed that Wog-loaded nanoparticles modulated ECM remodeling-related pathways by suppressing TIMP-1 expression and secretion, regulating the MMP-9/TIMP-1 axis, and influencing EMT-associated molecular changes. In addition, the hybrid platform exhibited optical responsiveness toward representative small-molecule antibiotics, including chloramphenicol and oxazolidinones, suggesting its potential application in molecular recognition and visualization. Collectively, these findings demonstrate that Chol-OH@1@Wog is a multifunctional hybrid nanoplatform integrating drug delivery and molecular sensing capabilities, with potential for regulating tumor microenvironment-associated processes in TNBC treatment.
Edaravone is a synthetic antioxidant that has been clinically used for the treatment of acute ischemic stroke and more recently for amyotrophic lateral sclerosis. In this study, the Edaravone’s tautomer stabilities, geometry data, HOMO LUMO orbitals (energy levels and shapes), ΔΕHOMO-LUMO gaps, Mulliken charges, dipole moments, the properties in H2O media as an important solvent in biological studies and the selected media (single molecule and Et-OH by PCM solvent model) were studied for the Edaravone tautomers using the DFT method at the B3LYP/6-31G* level. The obtained results demonstrated the adaptability and concurrence of the tautomers and indicated which tautomer (E1–E3) is preferred over the other tautomeric forms for making the predicted interactions. Also, the equilibrium constant was applied to investigate the interconversion equilibrium between the different tautomers of Edaravone (E1, E2 and E3) in the discussed media. In this study, the molecular docking interactions of the Edaravone’s tautomers (E1–E3) were also investigated with the discussed receptor to find the best tautomer for docking Edaravone-Receptor interactions. The docking calculations were carried out with AutoDock Vina against the 5-nucleotidase enzyme and gave binding affinities of − 7.0, − 5.9 and − 7.1 kcal·mol⁻1 for E1, E2 and E3, respectively. The amine form (E3) therefore gave the most favorable predicted binding affinity, followed closely by the keto form (E1), while the enol form (E2) gave the least favorable one.
A new copper(II) complex, [CuCl2(ATS)(bpy)] (ATS = (E)− 2-(((4H-1,2,4-triazol-4-yl)imino)methyl)phenol; bpy = 2,2′-bipyridine), was synthesized and characterized by elemental (CHN), UV–Visible, and FT-IR spectroscopy, along with single-crystal X-ray diffraction (SC-XRD) analyses. In the crystal structure of the complex, the metal center is coordinated by an ATS, a 2,2′-bipyridine, and two chloride ions, forming a coordination geometry that lies between trigonal bipyramidal and square pyramidal. This coordination is further validated by DFT calculations, which also provide insights into frontier orbital energies, revealing the electronic features that govern the redox behavior. Intermolecular interactions are studied using Hirshfeld surface analysis to highlight their role in the stability of crystal packing. The cyclic voltammetric studies of the complex showed a distinct Cu(II)/Cu(I) redox response, indicating active electron transfer properties associated with the coordinated triazole imine ligand framework. Scan rate studies revealed that the electrode process is predominantly diffusion-controlled, suggesting that mass transport governs the redox behavior in solution. Electronic properties of the synthesized triazole ligand (ATS) and copper(II) complex were investigated by band gap analysis using UV–Visible analysis, which revealed a wider band gap for the copper complex as compared to the ligand. In silico molecular docking revealed that the Cu(II) complex exhibits strong binding affinity for DNA.
This research investigates the fabrication and application of ion-imprinted polymers as highly selective adsorbents for the efficient separation and purification of ytterbium ions. First, a complex of ytterbium was formed using the ligand 1,4-dihydroxy-9,10-anthraquinone (QZ). The ion-imprinted polymer (IIP) was then synthesized through precipitation polymerization in 2-methoxyethanol (2-ME) as the solvent. Ethylene glycol dimethacrylate (EGDMA), 2-hydroxyethyl methacrylate (2-HEMA), and 2,2-azobisisobutyronitrile (AIBN) were used as the cross-linker, functional monomer, and initiator, respectively. Non-imprinted polymers (NIPs) were also synthesized using the same procedure but without the addition ytterbium ions. To characterize the structure and properties of the synthesized polymers, FT-IR, XRD, FESEM, EDS, and TGA analyses were performed. Key factors influencing the adsorption and desorption processes, including pH, adsorbent dosage, contact time, and the type, concentration, and volume of the eluent, were investigated and optimized. The optimal pH for maximum recovery was determined to be 8. The Yb-IIP exhibited a high adsorption capacity of 116.9 mg/g, with the Langmuir isotherm model providing the best fit (qm = 107.5 mg/g). The selectivity of the adsorbent was evaluated in the presence of various interfering ions, including transition metals and rare earth elements. Furthermore, reusability studies showed that the adsorbent remained highly stable, with only a 0.05
BTEX (benzene, toluene, ethylbenzene, xylene) and/or their metabolites compounds have been used as biomarkers. Monitoring BTEXlevels in biological samples like blood, saliva, or urine helps evaluate individual exposure and potentialhealth risks, making them useful biomarker candidates in environmental and occupational health studies. Solid-phase microextraction (SPME) fibers containing multi-walled carbon nanotubes (MWCNTs) and aluminum tri-sec-butylate (ATSB) sol-gel were prepared and applied to survey BTEX compounds levels, followed by analysis using gas chromatography coupled with flame ionization detector (GC-FID) via headspace SPME. Important parameters including extraction temperature and time, as well as desorption temperature and time- were optimized using response surface methodology (RSM) and analysis of variance (ANOVA) to maximize extraction eficiency. The method was validated for linearity, precision and limit of detection (LOD). The optimized conditions were used to analyze BTEX levels in saliva and urine samples. The fibers demonstrated high thermal stability up to 250 °C, indicating excellent thermal resilience and allowing effective desorption without fiber degradation, which is critical for reproducibility and long-term use. Additionally, binding interaction of benzene with steroid hormones was studied using Scatchard method.
This study presents the preparation of the macrocyclic Schiff base ligand and its metal complexes which were synthesized from the ligand in ethanol using the corresponding transition metal salts, such as CoCl2.6H2O, MnCl2.6H2O, FeCl3 and ZnCl2 as bimetallic complexes. Synthesized structures were characterized using common spectroscopic techniques. For evaluating of the bleaching performance of the prepared Co(III), Mn(III), Fe(III) complexes, online spectroscopic method was utilized for the oxidation of morin as a natural polyhydroxy phenolic dye. Measurements were carried out in the presence of H2O2/catalyst combination in a buffer solution at pH 10.5. The bleaching efficiencies of the synthesized compounds were assessed in a comparative manner. The results revealed that the prepared catalysts exhibited superior bleaching performance at 25 °C compared to tetraacetylethylenediamine (TAED), a commercially used bleach activator in powder detergent formulations. The molecular structure of the 5,5’-methylenebis(3-(tert-butyl)-2-hydroxybenzaldehyde as the precursor for the preparation of the Schiff base ligand was also confirmed by single-crystal X-ray diffraction data showing that it crystallized in a monoclinic space group. In addition, a Zn(II) complex was synthesized and characterized as a redox-inactive reference compound to compare the spectroscopic and photophysical properties of the metal complexes.
In this work, a Schiff base ligand, 2-((3-(2-morpholinoethylamino)-N3-((pyridine-2-yl)methyl)propylimino)methyl)pyridine (H-16), was synthesized from the reaction of N1-(3-morpholinopropyl)-N1-((pyridine-2-yl)methyl)ethane-1,2-diamine (H-15) and pyridine-2-carbaldehyde. Its reduced Schiff base ligand, N1-(2-morpholinoethyl)-N1,N3-bis(pyridin-2-ylmethyl)propane-1,3-diamine (H-17), was also prepared. Metal complexes were synthesized by reacting the ligands with metal salts in ethanol, and the resulting products were characterized by elemental analysis, FT-IR, ESI-MS, and ¹H and ¹³C NMR spectroscopy. All synthesized compounds were tested in vitro to evaluate their cytotoxicity against DU-145, HeLa, HT-29, MCF-7, MDA-MB-231, PANC-1, PC-3, and U-87 cancer cells, or non-cancerous cell line (L-929). Cell viability was estimated using the MTT assay. Compounds with Ag+ and Cd2+ as central metal ions showed lowest the IC50 values (< 20 µM), indicating higher cytotoxic activity. These compounds also exhibited higher cytotoxicty than cisplatin against the tested cancer cell lines. It was found that the compounds did not exhibit any cytotoxic activity against HeLa and MCF-7 cancer cells and L-929 non-cancer cells even the highest concentration (20 µM). Among the set of tested compounds with Ag+ and Cd2+ ions, the best selectivity index was observed for DU-145, HT-29, MDA-MB-231, PANC-1, PC-3, and U-87 cells (SI > 1.00). The nature of metal–ligand bonding in the complexes were investigated by Natural Bond Orbital analysis, Energy Decomposition Analysis and Energy Decomposition Analysis using Natural Orbitals for Chemical Valence variation.
This study focuses on developing and validating a stability-indicating reverse-phase high-performance liquid chromatography (RP-HPLC) method for quantifying the anticancer drug apatinib. A Design of Experiments (DoE) approach was employed to optimize key chromatographic parameters, including mobile phase composition and flow rate, enhancing the method’s robustness and efficiency. The optimized method was validated following ICH Q2R1 guidelines, assessing specificity, linearity, precision, robustness, ruggedness, and sensitivity. It demonstrated excellent linearity (R2 > 0.996), with low limits of detection (LOD) and quantification (LOQ), confirming high sensitivity. Recovery studies showed 98–102
A highly efficient and environmentally considerate strategy for A3-coupling reactions has been developed utilizing a novel copper-NHC complex derived from caffeine as the catalyst. Under optimized conditions, a multicomponent coupling reaction involving benzyl alcohol or benzaldehyde, morpholine, and phenylacetylene was performed, yielding propargylamines in excellent yields of up to 91
