Background: Breast cancer (BC) remains the most prevalent malignancy among women worldwide, with one in eight at risk during their lifetime. Platinum-based chemotherapeutic drugs, despite of their binding to the DNA of cancer cells, are plagued by toxicity and resistance, necessitating the need for safer and more effective alternatives, such as organometallic complexes. Both synthetic organometallic complexes and natural compounds have attracted attention in this regard. Organotin(IV) complexes are promising chemotherapeutics due to their structural versatility and bioactivity, while vitamins such as Vitamin D (VD) and Vitamin E (VE) exhibit antiproliferative, anti-inflammatory, and antioxidant properties, making them valuable candidates for combination therapy. Methodology: In this study, six novel organotin(IV) dithiocarbamate complexes [LMe3Sn (Complex 1), LBu3Sn (Complex 2), LPh3Sn (Complex 3), LMe2SnCl (Complex 4), LBu2SnCl (Complex 5), and L2Me2Sn (Complex 6), where L = (E)-4-styrylpiperazine-1-carbodithioate], were synthesized and characterized by FT-IR, 1H-, 13C-NMR, and elemental analysis. Results: Structural studies confirmed penta- and hexacoordination geometries. In silico docking against six BC-related proteins identified Complexes 2 and 4 with both vitamins as promising candidates, exhibiting strong binding affinities, with stable interaction profiles. However, integration of pharmacokinetic, antioxidant, and anti-inflammatory analyses highlighted Complex 4 with both vitamins as the most potent candidate owing to its superior ADME characteristics and balanced biological properties. Subsequent in vitro assays confirmed these findings, as Complex 4 demonstrated strong cytotoxic activity against both MCF-7 (>1.16-fold) and MDA-MB-231 (>1.46-fold) cell lines, surpassing the efficacy of cisplatin. Remarkably, co-administration of VD or VE with Complex 4 further enhanced its anticancer potential, with Chou–Talalay combination index values < 1 (0.66–0.91) indicating a synergistic interaction. Conclusions: Collectively, these results identify Complex 4 as a promising lead compound, and its synergistic activity with natural vitamins may promote cell death, likely through apoptosis induction and modulation of oxidative stress, underscoring its potential as an effective and less toxic therapeutic strategy for breast cancer management.

Industrial effluent–derived heavy metal contamination poses serious ecological and human health risks due to persistence, toxicity, and bioaccumulation in soil–plant–water systems. This study assessed the distribution, bioaccumulation, and ecological risk of selected heavy metals in Cannabis sativa, soil and water from an industrial area of Mirpur, Azad Jammu and Kashmir (AJK). Cannabis sativa and soil samples were collected from three locations at increasing distances from the industrial zone, while water samples were obtained from steel, textile, pharmaceutical, and combined industrial effluents. After acid digestion, concentrations of zinc (Zn), manganese (Mn), copper (Cu), cobalt (Co), nickel (Ni), cadmium (Cd), tin (Sn), and silver (Ag) were measured using atomic absorption spectrophotometry and compared with WHO permissible limits. Soil-to-plant transfer and water contamination patterns were evaluated to infer ecological and bioaccumulation risk. Results revealed elevated metal levels across all matrices. In C. sativa, mean concentrations of Zn (3.62 ppm), Mn (3.48 ppm), Cu (2.44 ppm), Co (2.33 ppm), Ni (1.23 ppm), Cd (2.16 ppm), Sn (1.21 ppm), and Ag (1.54 ppm) exceeded WHO limits. Soil concentrations were higher, e.g., Zn (13.09 ppm), Mn (16.34 ppm), Co (10.45 ppm), Ni (3.90 ppm), Cd (3.13 ppm). Water samples exhibited the highest concentrations in mixed effluents: Co (8.67 ppm), Ni (13.22 ppm), Mn (9.73 ppm), Zn (11.23 ppm), Cu (3.99 ppm), Cd (6.23 ppm), Ag (1.12 ppm), and Sn (2.02 ppm). Cadmium, cobalt, and zinc showed higher bioaccumulation potential in plants. Overall, contamination and bioaccumulation indices indicate moderate to high ecological risk, highlighting the need for continuous monitoring and stricter regulation of industrial effluent discharge in Mirpur AJK.

Non-enzymatic electrochemical sensors for ascorbic acid require stable and efficient electrocatalysts. This study introduces fluorine-doped mesoporous silica nanoparticles (F-doped MSN) as a high-surface-area support for transition metal oxides (CoO, NiO, and CuO), enhancing their electrochemical performance against ascorbic acid detection. The synthesized materials were characterized using X-ray diffraction (XRD), scanning electron microscopy-energy-dispersive X-ray spectroscopy (SEM-EDX), X-ray photoelectron spectroscopy (XPS), and N2 adsorption-desorption measurements, the latter providing surface area, pore size, and pore volume information. The materials were subsequently fabricated onto nickel foam for amperometric analysis of ascorbic acid in 0.1 M KOH. Among the tested sensors, F-doped MSN/CoO exhibited superior performance, achieving a sensitivity of 985.34 mu A center dot mM1 center dot cm2, a 0.05 mu M limit of detection (LOD), and 0.17 mu M limit of quantification (LOQ). The sensor demonstrated a linear range from 50 mu M to 11 mM with high reproducibility, with a relative standard deviation (RSD) of 3.06%, and long-term stability over 45 days. Additionally, real sample analysis of commercial fruit juices demonstrated recovery rates ranging from 95.9% to 97.8%, further validating the sensor's accuracy for practical applications. These results establish F-doped MSN/CoO as a promising material for nonenzymatic electrochemical sensing of ascorbic acid in pharmaceutical and food industries.

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.

In the present work, two Schiff bases were synthesized from isonicotinic acid hydrazide, namely, 4-(diethylamino)-2-hydroxybenzylidene)isonicotinohydrazide (HS1) and (2-hydroxynaphthalen-1-yl)methylene)isonicotinohydrazide (HS2) by following a simple and economic procedure. Furthermore, their heteroleptic zinc(II) complexes were synthesized using 2,9-dimethyl-1,10-phenanthroline, namely, 2,9-dimethyl-1,10-phenanthroline-N,N')[(4-diethylamino)-2(hydroxybenzylidene)isonicotinohydrazideO,N]zinc(II) (HS1C1) and 2,9-dimethyl-1,10-phenanthroline-N,N')[(2-hydroxynaphthalen-1-yl)methylene)isonicotinohydrazidoO,N]zinc(II) (HS2C2). The molecular and crystal structures of HS1, HS1C1, and HS2C2 were determined through single-crystal XRD analysis, which confirms the targeted synthesis. Zinc(II) is penta-coordinated in both complexes and adopts a distorted square pyramidal geometry. The findings from solid-state FT-IR and in solution multi-nuclear NMR spectroscopy provide additional support to the data from single-crystal XRD. A theoretical DFT study was conducted to thoroughly investigate the structural and electronic properties of the synthesized compounds. The DNA interaction study through UV-Visible spectroscopy, viscometry, and molecular docking indicates their strong ability to bind with DNA. The inhibition of alkaline phosphatase (ALP) was evaluated through absorption spectroscopy as well as molecular docking. The findings from both approaches reveal the potent nature of the synthesized Schiff bases and their complexes, as they exhibited the well-known concentration/structure-dependent inhibition of enzymes.

A new Schiff base, “ethyl 4-((4-hydroxybenzylidene)amino)benzoate” (EHAB) has been synthesized by condensing ethyl-4-aminobenzoate with 4-hydroxybenzaldehyde using ethanol. The synthesized Schiff base was characterized using various analytical techniques, including elemental (C, H, and N) analysis, UV–Visible spectroscopy, FT-IR, multinuclear (1H and 13C) NMR, and TGA/DSC measurements. The Schiff base was further investigated for its DNA-binding affinity. The results indicate that the entitled compound has a moderate binding constant value and binds through an intercalation mode. Computational studies were performed using density functional theory at the B3LYP//def2-TZVP level to investigate structural properties, molecular electrostatic potential (MEP) maps, and infrared and UV-Visible absorption properties. Additionally, the binding of the Schiff base with DNA was evaluated through molecular docking studies, which yielded a binding score of – 6.68 kcal/mol.

Two Schiff bases have been synthesized in three steps: first by reacting 2-(2,4-dichlorophenoxy)acetic acid with ethanol to give ethyl 2-(2,4-dichlorophenoxy)acetate, which was then treated with hydrazine to give 2-(2,4-dichlorophenoxy)acetohydrazide (a) in the 2(nd) step, and in the 3rd step, it was further reacted separately with salicylaldehyde and 4-(diethylamino)salicylaldehyde to give the final products(E)-2(2,4-dichlorophenoxy)-N'-(2-hydroxybenzylidine)acetohydrazide (1) and (E)-2-(2,4-dichlorophenoxy)-N'-(4-diethylamino)-2-hydroxybenzylidene)acetohydrazide (2). The products of each step were confirmed via instrumental techniques (FTIR, NMR and single crystal XRD). The crystal systems with space groups of a & 2 were triclinic & P-1 and monoclinic & P 21/n, respectively. The ADMET studies explored the potency of the screened compounds as drug. The compounds were tested for interaction with DNA using UV-Vis spectroscopy, viscosity measurement and molecular docking and results obtained from both studies suggest the intercalative mode of interaction. Both the compounds 1 & 2 have shown significant activity against the studied bacterial strains as compared to the standard drug Ciprofloxacin. The ADMET properties of compounds 1 & 2 were examined with the help of ADMETLab 3.0 to determine their drug-like characteristics. The drug-likeness and drug score of compounds 1 & 2 are 5.86 & 0.09 and 6.4 & 0.07, respectively. DFT study shows that the compounds have good chemical reactivity due to small energy gap value (Delta E). The red lines in the contour map are due to the presence of strong electron withdrawing oxygen atoms.

We report herein the synthesis of a novel carboxylic acid-based ligand and its four triorganotin(IV) complexes, which were characterized using FT-IR, CHN elemental analysis, NMR, ESI-MS, and X-ray diffraction (XRD) techniques. The formation of the ligand was confirmed by a broad O-H absorption band centered at 2472 cm-1, attributed to hydrogen bonding, while the disappearance of this band in the spectra of the complexes indicated successful complexation. New bands observed in the ranges of 459-491 cm-1 and 516-550 cm-1 were assigned to Sn-O and Sn-C vibrations, respectively. Furthermore, deprotonation of the ligand was supported by the disappearance of the carboxylic acid proton signal at 12.01 ppm in the 1H NMR spectra of the complexes, confirming the formation of organotin(IV) carboxylates. A downfield shift of the carboxylic carbon (C1) signal upon complexation in the 13C NMR spectra further corroborated complex formation. Density functional theory (DFT) calculations were performed to obtain optimized gas-phase geometries and structural parameters of the synthesized compounds. Molecular docking studies supported the experimental findings and indicated that hydrogen bonding and pi-pi interactions play key roles in compound-DNA adduct formation. In addition, ADMET profiling was carried out to evaluate drug-likeness. The ligand (HL) and complexes 1 and 2 fully satisfied Lipinski's rule of five with no violations, whereas complexes 3 and 4 exhibited one violation each.

This was due to the effect of the alkyl chain length on the critical micelle concentration (CMC), adsorption behavior, and corrosion inhibition of CR4 mild steel in an acidified chloride solution (3.5 wt.% NaCl, pH 1.5) of a series of pyridinium-based cationic surfactants, namely N-(n-octyl)-2-methylpyridinium bromide (MP8),N-(n-decyl)-2-methylpyridinium bromide (MP10), and N-(n-dodecyl)-2-methylpyridinium bromide (MP12). The synthesized surfactants were characterized by Fourier Transform Infrared (FT-IR) and Nuclear Magnetic Resonance (NMR) spectroscopy, and their critical micelle concentration values were determined using the conductivity measurement technique. Weight-loss measurements, Potentiodynamic polarization, Electrochemical Impedance Spectroscopy (EIS), Scanning Electron Microscope with Energy Dispersive X-ray Spectroscopy (SEM/EDX) and Density Functional Theory (DFT) calculations were used for the assessment of corrosion inhibition performance. The lower CMC was correlated with an increase in the length of the alkyl chains (MP8

A new series of homo- and heteroleptic Zn(II) and Cd(II) complexes has been synthesized using proline and N-donor ligands and characterized using FT-IR, NMR, and TGA/DSC techniques. In FT-IR spectra, the disappearance of the broad OH band and the appearance of new vibrational bands for Zn–O, Zn–N, Cd–O, and Cd–N indicate the formation of complexes. In 13C-NMR and 1H-NMR spectra, the downfield shift in C = O, sharpness in the N–H peak, and additional peaks of hetero-ligands also validate the complex formation. Additionally, thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) provided insights into the complexes’ thermal stability and decomposition behavior. The main objective of this work was to explore the influence of amino acid–based coordination on the structural, electronic, and biological properties of Zn(II) and Cd(II) complexes. The novelty of this study lies in the use of proline as a biocompatible ligand framework, combined with diverse N-donor co-ligands, to achieve tunable DNA-binding affinity and antioxidant activity. UV–Visible spectroscopy and cyclic voltammetry confirmed significant intercalative binding interactions with DNA, while docking and antioxidant assays revealed promising bioactive potential. The results suggest potential applications of these complexes in medicinal and bioinorganic chemistry.

This manuscript reports the synthesis, X-ray characterization and antihyperglycemic potential of two isobenzofuranone derivatives. The Suzuki-Miyaura cross-coupling of 5-bromoisobenzofuran-1(3H)-one H )-one with phenylboronic acid and p-tolylboronic acid under the action of palladium catalysis afforded the desired compounds in good yields. The structures were fully established using FTIR and NMR spectroscopy and X-ray crystallography. The study further delves into the synergistic effects of hydrogen bonding and C-H...it interactions on the supramolecular assemblies of isobenzofuranones, leveraging a holistic approach that combines X-ray crystallography, Density Functional Theory (DFT) analysis, and evaluation of antihyperglycemic activity. Focusing on two isobenzofuranone derivatives, we meticulously elucidate their structural features and how noncovalent interactions shape their crystal packing. Our exploration extends to assessing the antihyperglycemic potential of these compounds, underpinned by alpha-glucosidase inhibitory assays and augmented by molecular docking analysis. Compound 3b showed the best potency with an IC50 50 value of 13 +/- 0.01 mu M which is 67-folds strong inhibition than acarbose (IC50 50 = 870.2 +/- 1.54 mu M). Furthermore, the admetSAR and ProTox-II demonstrated that compound 3b follows the druggable criteria with a safe toxicity profile. Overall, these findings highlight the pivotal role of noncovalent interactions in modulating the supramolecular architectures of isobenzofuranones, thereby offering insights into their therapeutic potential against diabetes mellitus.

100 kDa centrifugal filters were used to obtain filtrates from blood serum of type II diabetes patients and healthy volunteers, followed by characterization using nanoparticle-based surface-enhanced Raman spectroscopy.

New series of mixed ligand tri-organotin(IV) complexes were synthesized using o-methoxyphenylacetic acid and nitrogen donor aromatic heterocycle including 1,10-phenanthroline, 2,2 '-bipyridine, and 2,9-dimethyl-1,10-phenanthroline. Their synthesis was confirmed through FT-IR, multinuclear NMR spectroscopy, and elemental analysis. The FT-IR data reveal the existence of monodentate/bridging coordination by carboxylate ligand, whereas the NMR data confirms the presence of all structural motifs in solution. The complex C5 was also studied through the single crystal diffraction analysis. Data shows that central tin(IV) is five-coordinated and adopted a distorted geometry, which is more towards a trigonal bipyramidal. The ligand and synthesized complexes were also studied theoretically via density functional theory (DFT). The interaction ability of the ligand acid and the synthesized complexes with Calf thymus DNA (CT-DNA) was accessed using absorption spectroscopy and computational analysis. The results from these studies indicate that the complexes bind more effectively with the CT-DNA through intercalation following a spontaneous process.

In this study, a series of new condensation products L1-L5 have been synthesized from substituted pyridinecarbaldehydes and 2-aminobenzothiazole and characterized by FTIR, UV-Visible, 1H NMR spectroscopy and ESI-MS analysis. Additionally, compound L1 was structurally characterized through single-crystal X-ray diffraction study exhibiting four crystallographically independent molecules in the asymmetric unit. All the synthesized compounds exhibited antibacterial activity against Gram-negative and Gram-positive bacteria as well as against Candida albicans ATCC 60193 and Candida tropicalis ATCC 13803. All the compounds were optimized by using DFT-D method. Total energy values for compounds were calculated then, the reactivity descriptors were theoretically proven by computing the HOMO and LUMO energies. The prediction of ADME properties indicated that all of the compounds exhibit good drug-likeness and pharmacokinetic properties.

This study investigates the potential of new cationic surfactants, N-(n-undecyl)-3-methylpyridinium bromide (MPB-11) and N-(n-pentadecyl)-3-methylpyridinium bromide (MPB-15) as efficient drug carriers. Structures of the synthesized surfactants were confirmed by FT-IR, 1H NMR and 13C NMR spectroscopy and further optimized by density functional theory (DFT). The critical micelle concentrations (CMC) were determined by exploiting the changes in the surface tension, electrical conductivity and absorbance of these surfactants. It was inferred that the pyridinium based surfactant MPB-11 exhibited a lower CMC value of 0.294 mM, which further decreased to 0.244 mM with the increase in the hydrophobic chain length in MPB-15. Furthermore, the effect of concentration on micelle size was examined via dynamic light scattering method. The drug-interaction studies with ketoprofen (KTP) and diclofenac sodium (DFS) were studied spectroscopically and further evaluated in vitro by formulating an artificial blood-cell membrane model. Insights into the possible mechanism and kinetics of drug release have been discussed. Computer simulations (DFT) were also employed to explore the surfactant-drug interactions. In addition, the synthesized surfactants were also assessed as anti-bacterial and anti-fungal agents to determine their biological significance. Above all, these surfactants have acted as superior solubility enhancers for both KTP and DFS at a very small concentration, owing to the lower CMC values and are also found to be less toxic compared to the commercial ammonium-based surfactants.

The coordination of Zn(II) carboxylates with nitrogen donor ligands significantly influences the physicochemical properties of metal complexes, due to their structural diversity. Herein, we report the synthesis and characterization of Zn(II) heteroleptic complexes with the general formulae [(L1)(2)Zn(bipy)] (1), [(L2)(2)Zn(bipy)] (2), [(L3)(2)Zn(quinoline) (H2O)] (3), [(L4)(2)Zn(quinoline) (H2O)] (4), and [(L5)(2)Zn(quinoline) (H2O)] (5), where L1-L5 represent benzoic acid or phenyl acetic acid derivatives, and bipy denotes 2,2-bipyridne. All complexes were thoroughly characterized using FTIR, UV-vis, and H-1/C-13 NMR (for complexes 3-5 only). The structures of 1 and 2 were further confirmed by single-crystal X-ray diffraction. All complexes are mononuclear, incorporating two carboxylate ligands. Complexes 1 and 2 contain one 2,2 '-bipyridine ligand, while complexes 3-5 feature a quinoline ligand and a water molecule. Most of the complexes adopt hexacoordinated structures. However, complex 1 is tetra-coordinated, exhibiting a distorted tetrahedral geometry. Various coordination modes are observed, including both monodentate 1, a combination of monodentate and bidentate (3-5), and both bidentate coordination 2. All the complexes were optimized for their HOMO/LUMO energy by using DFTD. The anticorrosion ability of all complexes was evaluated by Monte Carlo (MC) and molecular dynamics (MD) simulations. MC and MD simulations of complexes 1-5 on the bronze (100) surface, along with negative adsorption energies, reveal strong first-layer localization through both chemisorption and physisorption. The degree of adsorption of complexes 1-5 follows the order 3 > 2 > 5 > 4 > 1.

Recent studies on drug delivery systems incorporating boron nitride nanostructures (BNNTs) highlight their excellent chemical stability and non-cytotoxic properties, positioning them as a promising platform for drug release in biomedical applications. This study aimed to optimize the mono-nuclear structures of Cu(II) and Zn(II) complexes and to functionalize zigzag (13, 13) boron nitride nanotubes with glutamic acid (GABNNTs). Based on Monte Carlo, the results revealed that complexes 6 and 19 exhibited stronger interactions with GABNNTs, attributed to π-π stacking between bipyridine/phenanthroline ligands and GABNNTs. This interaction suggests a greater challenge in their release compared to other compounds. The interaction energy analysis further revealed that complexes 1, 4, and 12/GABNNTs exhibited the lowest stability, indicating weaker binding interactions between these complexes and the GABNNT surface. The adsorption of all complexes on GABNNTs was primarily found to be physisorption. Molecular docking with mushroom tyrosinase (2Y9X) identified complexes 5, 10, 11, 15, and 20 as having the strongest interactions, a trend that is partially supported by chemical hardness analysis. However, DFT-D results indicated that complexes 5, 11, and 20 exhibited the lowest chemical stability, suggesting a trade-off between strong interactions and lower stability in these complexes. The energies of these systems were estimated using dispersion-corrected density functional theory (DFT-D) calculations performed in Materials Studio 2017. To evaluate the drug delivery potential of GABNNTs for Cu(II) and Zn(II) complexes, the Monte Carlo (MC) method was employed. The structural and electronic properties, as well as the relationship between biological activities and ΔEg, were analyzed by calculating the HOMO–LUMO energy gap using the dispersion-corrected density functional theory (DFT-D) method. Molecular docking was used to interact with mushroom tyrosinase (2Y9X).

Magnetic ferrite nanoparticles have a broad application in wastewater treatment, and the interest in applying these particles specifically in waste treatment is growing. However, the gap in understanding how ferrite properties that are controllable through synthesis methods affect wastewater treatment efficiency needs to be better explained. In this review, we assess the analysis of the most impactful publications to highlight the controllable ferrite nanoparticles’ properties through the different synthesis methods and their parameters connected to wastewater treatment efficiency. For a long time, ferrite nanoparticles were seen as adsorbents suitable for physically removing pollutants, but recent studies show that these nanostructures could be suitable for UV and visible light-induced photocatalytic decomposition of contaminants.

Herein, the synthesis of four heteroleptic zinc(II) carboxylates (MPAa1- MPAa4) was carried out using 2-methoxyphenylacetic acid (as a primary ligand) and nitrogen donor heterocycles (as co-ligands), by following a simple procedure. The solid-state FT-IR data indicate the successful attachment of the ligands to the Zn(II) center through various ways of coordination adopted by 2-methoxyphenylacetic acid. The multinuclear (1H and 13C) NMR data in the solution phase further support the zinc(II) center is six coordinated through the coordination of two molecules of 2-methoxyphenylacetic acid and one molecule of 1,10-phenanthroline resulting in a distorted octahedral geometry. The binding efficiency of the ligand and synthesized complexes with DNA was evaluated through UV-visible absorption spectroscopy, cyclic voltammetry, and molecular docking studies. The data analyzed from all studies reveal that heteroleptic complexes showed a high potency to interact with DNA as compared to ligand. The 1,10-phenanthroline-based complex proved to be most effective on the consequence of its structural characteristics. The ALP inhibition data collected through the absorption spectroscopy indicate the occurrence of concentration-dependent inhibition. Although the exact inhibition mechanism is not clear yet, the results seemed to be dependent on the structural and electronic factors. The heteroleptic complex with attached 1,10-phenanthroline seems to inhibit the ALP more potently as compared to others.