A new series of amide derivatives of isoxazole–pyridine–1,3,4-thiadiazoles (12a–j) was synthesized, and their structures are confirmed by analytical data. The in vitro anticancer activity of these compounds was evaluated against five human cancer cell lines, namely PC-3 (prostate), NCI-H460 (lung), HCT-116 (colon), HCT-15 (colon), and DU-145 (prostate), using the MTT assay. The results were compared with the standard anticancer agent etoposide as a positive control.The findings indicated that most of the synthesized derivatives exhibited superior cytotoxic activity compared to the positive control. The IC₅₀ values of the tested compounds ranged from 0.01 ± 0.0037 µM to 6.27 ± 1.52 µM, whereas etoposide showed IC₅₀ values in the range of 1.38 ± 0.28 µM to 3.21 ± 0.15 µM. Among the series, compounds 12a, 12b, 12c, and 12j demonstrated the most potent anticancer activity. Notably, compound 12a exhibited significantly enhanced activity compared to etoposide.
In the present work we synthesized indole base Schiff base analogs (1–25) and screened for α-glucosidase and α-amylase inhibitory potential compared with standard drug acarbose. Indole based Schiff based analogs (1–25) synthesized in two steps. In 1st step methyl 1-methyl-1H-indole-3-carboxylate was treated with hydrazine hydrate in ethanol in presence of acetic acid and stirred for four hours to yield indole carbohydrazide as intermediate I. After stirred for 12 h at reflux, intermediate I was reacted with different substituted aldehyde in ethanol in presence of acetic acid to obtain indole base Schiff based analogs. All synthesized analogs characterized by 1H-NMR, 13C-NMR, HR-EIMS and screened against α-glucosidase and α-amylase enzyme. All the synthesized analogs showed variable range of inhibitory potential ranging from IC50 = 2.10 μM to 19.80 μM for α-glucosidase and IC50 = 1.90 μM to 19.60 μM for α-amylase as compared to standard drug Acarbose IC50 = 12.20 μM for α-glucosidase and IC50 = 11.20 µM for α-amylase. Among all the tested series the compound 19 having OH moiety on meta and para position on phenyl ring show the most promising activity having α-amylase IC50 = 1.90 ± 0.10 μM and α-glucosidase IC50 = 2.10 ± 0.10 μM. Structural activity relationship study established. Binding mode of interactions between analogs and enzyme confirmed through docking study. Molecular docking studies revealed that compounds 19 and 24 exhibited the most favorable binding interactions with the target protein, characterized by strong hydrogen bonding and п-п stacking interactions, indicating their promicing binding affinity and potential biological activity.
This work presents a curated database of CO2 solubility in ionic liquids (ILs), resulting from the aggregation and harmonization of major literature datasets. The database is as far as possible built through backtracking to the original publications, to ensure data integrity. It comprises 17317 experimental data points covering 438 distinct ILs (123 distinct cations and 149 distinct anions) across broad operating ranges (243.20–453.15 K and up to 1001.2 bar). The database integrates SMILES strings for each component, along with electronic and geometric features derived from DFT-optimized structures, including chemical hardness, electronegativity, dipole moment, radius of gyration, and Normalized Principal moment of inertia Ratios. By bridging fundamental quantum descriptors with curated experimental results for both physical and chemical absorption, this consolidated dataset provides a robust foundation for developing interpretable machine learning models and advancing the rational design of ILs for carbon capture technologies.
Cantor-type high-entropy alloys and their derivative systems provide a useful platform for linking composition, processing history, and tensile response in multi-principal element alloys. This work summarizes a curated dataset comprising 210 tensile-property records for CrCoFeMnNi-based alloys. The dataset includes 23 alloy-family identifiers, 135 composition names, and approximately 64 unique reference DOIs. It covers yield strength values ranging from 130 to 2033 MPa and elongation values ranging from 0.8% to 96.2%, together with elemental compositions, processing codes, annealing conditions, test temperature, and a series of empirical descriptors, including valence electron concentration (VEC), atomic-size mismatch (δ_r), mixing entropy (ΔS_mix), mixing enthalpy (ΔH_mix), electronegativity mismatch (Δχ), Ω, M_d, elastic-modulus descriptors and modulus-/size-mismatch descriptors. The organized dataset is suitable for descriptive statistical analysis, feature screening, regression modeling, and the design of external-validation strategies. Nevertheless, further standardization of process-code definitions, duplicate-handling rules, and out-of-distribution diagnostic procedures is required before the dataset can be reliably used for predictive modeling or alloy screening.
Synthesis of a novel series of naphthyridines (12a-j) was synthesized and their structure characterization was carried out using spectroscopic studies. Further, their biological potential as antitumor agents on four different human cancer cell lines were examined. It was found that majority of the compounds have shown significant antitumor potential when compared to standard drug, Etoposide. Three compounds, 12a, 12b, and 12c were highly active when compared to the standard drug. Predominantly, one compound, 12a, was found highly activity.
A new series of naphthalene-containing N/O-rich heterocycles was synthesized through a stepwise microwave/ultrasound-assisted strategy starting from a chalcone precursor. The synthetic sequence involved Claisen-Schmidt condensation to afford chalcone 1, cyclocondensation to amino-nicotinate 2 and pyrano[2,3-b]pyridine carbonitrile 3, hydrazine-mediated conversion to pyrazolone intermediate 4, and divergent acetic-anhydride-promoted annulation to fused heterocyclic derivatives 5–-7. The structures of the synthesized compounds were confirmed using FT-IR, 1H NMR, 13C NMR, EI-MS, and elemental analysis. The process-intensified protocol provided short reaction times, mild conditions, and good-to-excellent isolated yields. Preliminary fluorescence evaluation revealed a clear structure–photophysical relationship, where progressive ring fusion and increased π-conjugation enhanced emission efficiency. The fluorescence quantum yields increased from 0.12 for chalcone 1 to 0.38 for the highly fused compound 7, with emission maxima ranging from 472 to 575 nm and Stokes shifts from 114 to 163 nm. The fluorescence efficiency followed the order 7 > 6 > 5 > 3 > 2 > 4 > 1, indicating that molecular rigidification and annulation reduce non-radiative relaxation pathways. Machine-learning-assisted analysis supported this experimental trend and identified emission wavelength, relative fluorescence intensity, Stokes shift, and absorption wavelength as the most influential descriptors controlling fluorescence efficiency. DFT calculations for compounds 6 and 7 further rationalized the electronic behavior, charge distribution, molecular polarity, and reactive sites through frontier molecular orbital, MEP, Mulliken charge, Fukui, ELF/LOL, and RDG/NCI analyses. Overall, this study presents an integrated synthetic, photophysical, machine-learning, and theoretical investigation of newly synthesized naphthalene-annulated heterocycles and highlights compound 7 as the most promising fluorescent scaffold within the series.
Atomic layer deposition (ALD) is a critical thin film technology, yet thermal stability data for ALD precursors are scattered across peer-reviewed literature, safety data sheets, and public databases with inconsistent formats. We present a curated dataset compiled by screening approximately 2,000 publications, comprising 1,117 records for ALD precursor compounds, of which 719 (64.4%) include thermal stability measurements, covering 939 unique molecular structures and over 50 elements. Each record is annotated with a canonical SMILES string, source provenance, temperature type, application status classification, ligand class, and data quality flags. A systematic curation workflow identified self-accelerating decomposition temperature contamination (75 entries), extreme outliers (6 entries), and conflicting duplicate measurements (21 groups). The cleaned subset contains 566 validated entries. All data files are deposited in a public repository under CC BY 4.0 license. Descriptive statistics characterize the dataset composition across metal groups and ligand classes, while a baseline predictive model confirms that measurement heterogeneity dominates over structure-property relationships.
A new series of oxazole-pyridine linked quinazolines amide derivatives (12a-j) were designed and prepared and its chemical structures were confirmed by (HNMR)-H-1, (CNMR)-C-13 and mass spectral data. Further, the in vitro anticancer effects of the newly prepared compounds 12a-j were screened for their anticancer activity against four human cancer cells. The results were compared with the known chemotherapeutic agent as etoposide. According the results most of the derivatives were exhibited good anticancer activity as compared with positive control.
A comprehensive experimental dataset describing the catalytic oxidation of alcohols using a nickel-curcumin complex in an ionic liquid-water medium is presented. The reactions were carried out using hydrogen peroxide as a green oxidant in a recyclable [EMIM]PF6/H2O (1:1) system. A total of 14 alcohol substrates, including primary and secondary benzylic and aliphatic alcohols, were examined, affording the corresponding aldehydes and ketones in moderate to excellent yields (50-89%) under mild conditions (60( degrees)C, 90 min). Aromatic alcohols exhibited higher reactivity compared to aliphatic analogues. The catalytic system demonstrated good recyclability, maintaining activity over seven consecutive cycles with minimal loss in efficiency. This dataset provides reproducible insights into metal-curcumin catalysis, ionic-liquid-assisted transformations, and sustainable oxidation methodologies.
The development of electrocatalysts that simultaneously offer high activity, long-term durability, low cost, and facile scale-up remains a critical challenge in water splitting research. To address this, the current study systematically optimized the fabrication of FeCoNiP via one-step electrodeposition using a Box-Behnken Design (BBD) framework to achieve superior catalytic performance. The best optimal conditions of FeCoNiP electrodeposition comprising at current density (6.09 ASD), phosphorus concentration (0.28 M), and duty cycle (76%). The synthesized electrocatalyst exhibited a homogeneous nodular surface featuring distinct mud-cracks and pinholes with uniform elemental distribution. The optimized FeCoNiP layer exhibited exceptional hydrogen evolution reaction (HER) activity, yielding a remarkably low overpotential of 41.90 mV at 10 mA/cm(2) and a Tafel slope of 50.63 mV/dec. These findings establish the BBD-optimized FeCoNiP as a highly robust and efficient electrocatalyst for sustainable water electrolysis applications.
A new series of thiazolidine-2,4-dione tethered pyrazolyl coumarin hybrids (5a-i) was designed and synthesized. The synthetic strategy proved efficient and versatile, affording the desired hybrids in good to excellent yields. Characterization of the synthesized compounds was confirmed by spectral data (FTIR, H-1 NMR, C-13 NMR, and HRMS). The target compounds were further studied by in silico ADMET, TOPKAT toxicity, and preliminary PAINS assessment methods to evaluate their developability. Although the compounds occupy the beyond Rule-of-Five (bRo5) chemical space, most derivatives satisfied Veber's criteria, suggesting acceptable molecular flexibility and polar surface characteristics. Overall, this study establishes the TZD-pyrazole-coumarin hybrids as structurally promising multifunctional lead scaffolds and provides a rational platform for the design of second-generation analogues with improved pharmacokinetic properties.
A unique series of twelve N-substituted 1,2,3-triazole products (6a-l) were prepared via Click chemistry and characterized various spectral techniques such as 1H NMR, 13C NMR, IR and mass spectroscopic methods. Furthermore, these synthesized compounds were assessed against HeLa, PC-3, and MCF-7 cell lines their anticancer potentials. On three cell lines compound 6b (IC50 values: 2.12 +/- 0.02, 2.89 +/- 0.05 and 3.09 +/- 0.05), 6e (IC50 values: 2.16 +/- 0.05, 2.91 +/- 0.05 and 3.18 +/- 0.08) and 6g (IC50 values: 2.19 +/- 0.07, 2.96 +/- 0.05 and 3.22 +/- 0.02) showed the good anticancer effects. The prepared 1,2,3-triazoles were examined in antibacterial potentials against a set of four (E. coli, S. typhi. Typhi, B. subtilis, and S. aureus) bacterial species. In accordance with the data compound 6a, 6d and 6g showed most supportive activity all the four strains. The antifungal activity against two fungal (A. niger and C. albicans) species was screened. Among the studied derivatives 6a, 6g and 6j exhibited most potent zone of inhibition. In addition, molecular docking studies were performed against crystal structures of dihydrofolate reductase, enoyl reductase, fibroblast growth factor receptor 2 kinase protein and estrogen receptor alpha (ER alpha) were compiled from the RCSB Protein Data Bank in support of in vitro studies. Docking binding energy scoring data confirmed that the compound Products 6e, 6i, 6a and 6d often demonstrated strong affinities across four protein targets and had the best potent dock score when compared with doxorubicin. Furthermore, in silico ADME-T (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions revealed favorable physicochemical and pharmacokinetic characteristics, indicating their potential as lead compounds for future development.
A novel series of aryl derivatives of pyrazin-2-yl)oxazolo[4,5-b]pyridine (9a-j) and its structures are characterized by spectral data. Further, all the different aryl derivatives of pyrazin-2-yl)oxazolo[4,5-b]pyridine (9a-j) are evaluated for their anticancer properties against a panel of human cancer cell lines including PC3 (human prostate cancer), A549 (human lung cancer), MCF-7 (human breast cancer) and A2780 (human ovarian cancer) by using of the MTT method, and were compared with the well-known therapeutic agent etoposide used as positive control. All these derivatives were displayed moderate to good activity as compared with etoposide. Among them, five compounds 9a, 9b, 9c, 9d and 9e were showed most promising activity than positive control. Predominantly, one compound 9a was displayed superior activity.
We report the first successful synthesis and characterization of a new polycrystalline compound, namely quaternary sulfide (3-EuLuAgS3. The synthesis was carried out from stoichiometric mixtures of EuS, Lu2S3, Ag and S in a sealed ampoule at 1170 K. Compound (3-EuLuAgS3 crystallizes in trigonal space group R3m with the unit cell parameters of a = 3.9784(7) & Aring; and c = 9.985(2) & Aring;. The crystal structure of the title compound exhibits a 3D framework of edge-sharing (Eu/Lu/Ag)S6 octahedra, where the metal cations Eu2+/Lu3+/Ag+ statistically occupy a single crystallographic site. Electronic structure studies confirmed the semiconducting nature of the material, with a band gap of 1.64 eV for direct and 1.18 eV for indirect transitions. Raman spectroscopy revealed characteristic vibrational modes between 150 and 500 cm-1, confirming the formation of a structurally ordered quaternary sulfide and providing a phononic fingerprint for the compound.
Preparation of 5-fluorouracil (5FU) loaded zinc-doped hydroxyapatite (HAp) and assessment as anticancer drug delivery have been conducted. The materials by varied Zn content were synthesized through a facile hydrothermal and 5FU immobilization by spray drying technique. The structural and morphological characterization were studied by using spectroscopy and electron microscopy analyses consist of XRD, SEM, TEM, XPS and FTIR spectroscopy. The cytotoxicity effect of 5FU@5Zn-HAp towards CT26 and T47D cell lines represented Zn-doped HAp as the potential material for anticancer in targeted drug delivery.
Inhibition of carbohydrate-hydrolyzing enzymes such as alpha-glucosidase and alpha-amylase represents an effective therapeutic strategy for the management of diabetes mellitus and associated microbial complications. In the present study a novel series of 2-aminothiadiazole analogs (1-14) was synthesized via a two-step protocol using thiosemicarbazide and various substituted aldehydes as starting materials. 13C NMR, 1H NMR and HREI-MS were used to characterize each synthesized analog. All analogs were evaluated for antidiabetic and antibacterial activities. The inhibitory activities varied across the series, with IC50 values ranging from 25.50 f 0.30 to 68.30 f 0.10 & micro;M for alpha-glucosidase and 7.60 f 0.30 to 35.30 f 0.20 & micro;M for alpha-amylase. These results were comparable to the standard drug acarbose, which exhibited IC50 values of 38.45 f 0.80 & micro;M and 11.12 f 0.15 & micro;M against alpha-glucosidase and alpha-amylase, respectively. Among the tested compounds, analogue 6 demonstrated the most potent alpha-glucosidase inhibition (IC50 = 25.50 f 0.30 & micro;M), while analogue 7 showed superior alpha-amylase inhibitory activity (IC50 = 7.60 f 0.30 & micro;M). Structure activity relationship analysis revealed that the position, number and electronic nature of substituents on the aromatic ring significantly influenced enzyme inhibition. Furthermore, molecular docking studies were performed to elucidate the binding interactions between the most active analogues and the active sites of the target enzymes supporting the experimental findings.
We report the first successful synthesis and characterization of a new polycrystalline compound, namely quaternary sulfide β-EuLuAgS3. The synthesis was carried out from stoichiometric mixtures of EuS, Lu2S3, Ag and S in a sealed ampoule at 1170 K. Compound β-EuLuAgS3 crystallizes in trigonal space group R3¯m with the unit cell parameters of a = 3.9784(7) Å and c = 9.985(2) Å. The crystal structure of the title compound exhibits a 3D framework of edge-sharing (Eu/Lu/Ag)S6 octahedra, where the metal cations Eu2+/Lu3+/Ag+ statistically occupy a single crystallographic site. Electronic structure studies confirmed the semiconducting nature of the material, with a band gap of 1.64 eV for direct and 1.18 eV for indirect transitions. Raman spectroscopy revealed characteristic vibrational modes between 150 and 500 cm–1, confirming the formation of a structurally ordered quaternary sulfide and providing a phononic fingerprint for the compound.
