Chemical Data Collections最新文献

{"title":"Green synthesis of zirconium oxide/reduced graphene oxide (ZrO2/rGO) composite using Nyctanthes arbor-tritis for high-performance supercapacitor application","authors":"Suveksha Tamang ,&nbsp;Gunja Prasad ,&nbsp;Joydeep Biswas ,&nbsp;Nayan Kamal Bhattacharyya","doi":"10.1016/j.cdc.2025.101207","DOIUrl":"10.1016/j.cdc.2025.101207","url":null,"abstract":"<div><div>This study reports the syntheses of graphene oxide (GO), reduced graphene oxide (rGO), and a composite of zirconium oxide and rGO (ZrO₂/rGO). The rGO was procured via a microwave-assisted green synthesis technique. <em>Nyctanthes arbor-tristis</em> (Parijat) leaf extract was employed as the primary reductant, leveraging their phytochemicals as reducing and capping agents. To ensure effective reduction of GO layers, <span>l</span>-ascorbic acid has been used as an auxiliary reducing agent. The mild reducing agent enables controlled reduction while preserving functional groups. The synthesized materials were characterized through optical, vibrational, and morphological analyses. Furthermore, electrochemical testing via cyclic voltammetry and galvanostatic charge-discharge revealed a specific capacitance of 210.58 F/g at 5 mV/s for the ZrO₂/rGO composite. Power density of 6300 W/kg was achieved, indicating the composite's potential for rapid energy delivery.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101207"},"PeriodicalIF":2.7,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and molecular docking of sulphonamide-imidazole derivatives as potential antibacterial agents","authors":"Rajashekar Reddy Nimmareddy ,&nbsp;Rajitha Nimmareddy ,&nbsp;Narender Reddy Modugu ,&nbsp;M.D. Khaja Moinoddin ,&nbsp;Lavanya Jilla ,&nbsp;Kommera Rajani Kumar","doi":"10.1016/j.cdc.2025.101205","DOIUrl":"10.1016/j.cdc.2025.101205","url":null,"abstract":"<div><div>A novel series of sulphonamide–imidazole hybrid derivatives (<strong>12a–12l</strong>) was rationally designed, synthesized, and evaluated for antibacterial activity against Gram-positive bacteria, <em>Bacillus subtilis</em> and <em>Staphylococcus aureus</em>. The antibacterial potential was assessed using the broth microdilution method, with streptomycin serving as the reference drug. Among the synthesized compounds, <strong>12a, 12c, 12d, 12f,</strong> and <strong>12h</strong> demonstrated notable antibacterial activity, exhibiting inhibition zones of 16–19 mm (<em>B. subtilis</em>) and 15–20 mm (<em>S. aureus</em>), with MIC values ranging from 4.58 to 9.56 µg/mL, comparable to that of streptomycin (6.14–6.25 µg/mL). To further understand their mechanism of action, molecular docking studies were conducted against the FimH lectin domain of <em>Escherichia coli</em> K12 (PDB ID: 4XO8). Compounds <strong>12a</strong> and <strong>12b</strong> displayed strong binding affinities (−7.92 and −7.18 kcal/mol, respectively), forming key hydrogen bonds with active site residues, validating the design rationale. Structure–activity relationship (SAR) analysis indicated that electron-withdrawing and sterically favorable substituents on the sulphonamide ring enhance antibacterial potency. Additionally, in silico ADME and toxicity predictions revealed that most compounds exhibited favorable drug-likeness, with the exception of <strong>12l</strong>, which showed potential reproductive toxicity. These findings highlight the sulphonamide–imidazole hybrids—particularly <strong>12a, 12c, 12d, 12f, and 12h</strong>—as promising leads for further optimization as antibacterial agents targeting resistant Gram-positive pathogens.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101205"},"PeriodicalIF":2.7,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145003981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis and anticancer evaluation of various aryl thiazole amino quinazoline derivatives as anticancer agents","authors":"Bala Koteswara Rao P ,&nbsp;Pravin R Bhansali ,&nbsp;Vijaykumar Chollety ,&nbsp;Somaiah Nalla","doi":"10.1016/j.cdc.2025.101204","DOIUrl":"10.1016/j.cdc.2025.101204","url":null,"abstract":"<div><div>A new series of various aryl thiazole amine incorporated quinazoline (<strong>10a-j</strong>) derivatives and their structures are characterized by ¹HNMR, ¹³CNMR and mass spectral data. Further, all the newly developed (<strong>10a-j</strong>) derivatives are assessed for their preliminary anticancer activity against four human cancer cell lines, such as MCF-7(human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) &amp; A2780 (human ovarian cancer) by employing the MTT method and etoposide (Etoposide) used as a positive control. Most of the screened compounds were displayed good to moderate activity as compared with etoposide (Etoposide). The IC50 values range from 0.02±0.0072 µM to 7.90±2.14 µM, and the positive control showed values ranging from 0.17 ± 0.034 µM to 3.34 ± 0.152 µM respectively. Among the tested derivatives, five compounds <strong>10a, 10<em>g</em>, 10h, 10i</strong> and <strong>10j</strong> exhibited more potent activity. Mainly, one compound <strong>10j</strong> displayed superior anticancer activity than the positive control.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"60 ","pages":"Article 101204"},"PeriodicalIF":2.7,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluating the effects of extraction method on physicochemical properties and shelf-life of argan (Argania spinosa L. Skeels) Oil","authors":"Abderrahim Asbbane ,&nbsp;Jamila Gagour ,&nbsp;Otmane Hallouch ,&nbsp;El Hassan Sakar ,&nbsp;Rabha Aissa ,&nbsp;Saïd Gharby","doi":"10.1016/j.cdc.2025.101203","DOIUrl":"10.1016/j.cdc.2025.101203","url":null,"abstract":"<div><div>Argan oil (AO) extraction processes including mechanical pressing and artisanal methods have a direct influence on the chemical composition and the oil oxidative stability. This study examines the impact of different extraction techniques on the composition, quality, and stability of AO. Four types of AO were prepared from the same batch of kernels. The first is an edible oil obtained by mechanical pressing from roasted kernels (EPAO); the second is a cosmetic oil, produced using the same method from unroasted kernels (CPAO); the third is an artisanal edible oil (AEAO); and the fourth is an artisanal edible oil made from nuts regurgitated by goats (AEAOG).</div><div>The outcomes reveal that the extraction processes used significantly (<em>p</em> &lt; 0.05) impacted the chemical quality and oxidative stability of the AO samples. Free fatty acids content (FFA) varied from 0.20 to 0.25 g/100 g, peroxide value (PV) from 0.52 to 1.48 mEq O₂/kg, and coefficients extinctions K₂₃₂ and K₂₇₀ from 1.13 to 1.39 and 0.18 to 0.25, respectively. Saponification (SV) and iodine (IV) values ranged from 193.14 to 193.78 mg KOH/g and from 100.88 to 103.30 g I₂/100 g, respectively. Fatty acid analysis shows that saturated fatty acids (SFA) oscillated between 18.52 ± 0.20 and 19.52 ± 0.77 g/100 g, while unsaturated fatty acids (UFA) range was between 79.9 ± 0.72 and 80.75 ± 0.30 g/100 g. Among the sterols, schottenol was present in the highest concentrations, ranging from 44 to 47 g/100 g. Tocopherol levels ranged from 659.90 to 765.90 mg/kg, β-carotene from 11.45 to 20.50 mg/kg, and phospholipids from 0.07 to 3.41 mg/kg.</div><div>Accelerated oxidation tests, carried out using the Rancimat method at temperatures ranging from 363 to 413 K (90 to 140 °C) under an air flow of 20 L/h, were used to determine the kinetic parameters of the oils. At room temperature, EPAO showed the highest oxidative stability, with an induction time of 22 ± 3 months, followed by AEAO and AEAOG, both with 15 ± 2 months. However, CPAO showed a lower stability, with an induction time of 11 ± 1 months, requiring special storage precautions.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101203"},"PeriodicalIF":2.7,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-resolution simulated metal hydride pressure-concentration-temperature isotherm data with software","authors":"Douw Gerbrand Faurie,&nbsp;Kasturie Premlall,&nbsp;Lawrence Kipyegon Koech","doi":"10.1016/j.cdc.2025.101202","DOIUrl":"10.1016/j.cdc.2025.101202","url":null,"abstract":"<div><div>This article reports high-resolution data of T1.15Fe and V75Ti10Zr7.5Ni7.5 hydride-forming metals specifically. However, the data for LaNi4.8Sn0.2, LaNi4.9Sn0.1, and La0.8Ce0.2Ni5 have also been shared in the same repository. The data was generated using a model published by Lototskyy in 2016 and a computational solving method published by Faurie &amp; Premlall in 2025. From this, MATLAB scripts were generated and used to generate the high-density isotherm data for dissemination. This article aims to make the high-resolution isotherm data and associated MATLAB scripts for segment calculations available to the broader scientific community. Sharing the isotherm data eliminates the need for the regeneration of the isotherm data for the specific metal hydrides. Furthermore, it enables the possible development of models by providing a larger dataset to consider. Especially for the future generation of metal hydride neural network isotherm models, which require large datasets.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101202"},"PeriodicalIF":2.7,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144879612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of nano and micro reinforcements on the viscoelastic behavior and thermal stability of silicone rubber","authors":"Ehsan kianfar ,&nbsp;Mazin Abdulhussein Beden ,&nbsp;Ali shiaa Dagher ,&nbsp;Seyed Mohammad Faghih","doi":"10.1016/j.cdc.2025.101201","DOIUrl":"10.1016/j.cdc.2025.101201","url":null,"abstract":"<div><div>Carbon fiber, polypropylene fibers, TiO₂ nanoparticles, and SiO₂ nanoparticles were added to various RTV-4125 silicone rubber matrix composites in this research. Plain RTV-4125 silicone rubber was also used as a reference. The impacts of thermal stability and viscoelastic characteristics of additives on the silicone rubber were examined using TGA analyses. The degradation rates were found to be connected to the following samples: SR, SR/TiO₂, SR/SiO₂, SR/PP, and SR/C, in order of performance in TGA analysis, which was carried out within the temperature range of 25 to 700 °C. It was via this examination that the samples' maximum degradation temperatures (Tmax1 and Tmax2) and rates were determined. There was also measurement of the storage modulus and loss modulus. The optical and electron microscopy of the samples were studied to evaluate the morphology and structure, and Fourier Transform Infrared Spectroscopy to assess the functional groups and bonds within the structures. The findings show that adding additives to silicone rubber makes it more thermally stable, and that throughout a broad temperature range, the composite samples viscoelastic behavior is temperature independent.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101201"},"PeriodicalIF":2.7,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144780969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Potent α-glucosidase and α-amylase inhibitors for the treatment of diabetes mellitus: synthesis, in vitro and in silico studies of thiazole bearing sulfonamide derivatives","authors":"Hayat Ullah ,&nbsp;Shaheed Ullah ,&nbsp;Misbah Ullah Khan ,&nbsp;Fahad Khan ,&nbsp;Fazal Rahim ,&nbsp;Ali Umar ,&nbsp;Muhammad Saleem Khan ,&nbsp;Mahmoud A. Abdelaziz","doi":"10.1016/j.cdc.2025.101200","DOIUrl":"10.1016/j.cdc.2025.101200","url":null,"abstract":"<div><div>A new series of thiazole-bearing benzenesulfonamide derivatives (<strong>1–14</strong>) were synthesized and evaluated for in vitro inhibitory activity against α-glucosidase and α-amylase enzymes. All compounds displayed significant inhibitory potential as compared to the standard drug, acarbose (IC₅₀ = 38.45 ± 0.80 and 11.12 ± 0.15 <em>µ</em>M, respectively). Compound <strong>7</strong> (3,4-dichlorophenyl derivative) showed the potent α-glucosidase inhibition (IC₅₀ = 11.80 ± 0.60 <em>µ</em>M), while compound <strong>1</strong> (2-methoxy derivative) was the most potent α-amylase inhibitor (IC₅₀ = 5.30 ± 0.20 <em>µ</em>M). Structure–activity relationship analyses revealed that chloro and nitro substituents, which are electron-withdrawing groups, enhanced inhibitory efficacy, particularly when positioned at specific locations on the aromatic ring. Molecular docking studies confirmed these findings, demonstrating strong interactions with key active site residues through hydrogen bonding and <em>π-π</em> stacking. These results highlight the potential of thiazole-sulfonamide hybrids as a promising lead for the development of effective dual α-glucosidase/α-amylase inhibitors for the treatment of diabetes mellitus.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101200"},"PeriodicalIF":2.7,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144749488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrigendum to Preventive behavior of phenol Schiff bases on mild steel corrosion in acidic medium part A: Experimental and molecular modeling approachChemical Data Collections, 39 (2022) 1-18 100864","authors":"A. Salhi ,&nbsp;H. Amhamdi ,&nbsp;M. El Massaoudi ,&nbsp;I. Azghay ,&nbsp;S. El Barkany ,&nbsp;A. Elyoussfi ,&nbsp;M. Ahari ,&nbsp;A. Bouyanzer ,&nbsp;S. Radi ,&nbsp;A. Zarrouk","doi":"10.1016/j.cdc.2025.101197","DOIUrl":"10.1016/j.cdc.2025.101197","url":null,"abstract":"","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101197"},"PeriodicalIF":2.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145099255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An efficient synthesis of hybrid heterocyclic–fatty acid derivatives of 2-(1, 3-dioxoisindolin-2-yl) ethyl ester, biological evaluation and their molecular docking studies","authors":"Manohar Barla ,&nbsp;Rajitha Nampally ,&nbsp;Ampalam Venkata Snehalatha ,&nbsp;Revanth Bathula ,&nbsp;Kalyani Jatoth ,&nbsp;Sandeepta Burgula ,&nbsp;Ramchander Jadhav ,&nbsp;Manohar Basude ,&nbsp;Yadagiri Bhongiri","doi":"10.1016/j.cdc.2025.101196","DOIUrl":"10.1016/j.cdc.2025.101196","url":null,"abstract":"<div><div>In this work, a series of 2(1, 3-dioxoisindolin-2-yl) ethyl esters were designed and synthesized in an efficient method by involving Phthalic anhydride using DMF and 2-amino ethanol to give 2-(2‑hydroxy ethyl)-1H-isoindole-1,3-(2H)‑dione. This compound was esterified with various long-chain fatty acids using DCC, and DMAP. IR, 1H, 13C<img>NMR, and Mass spectral analysis confirmed the structures of the synthesized compounds. Molecular docking studies were evaluated for the synthesized derivatives against the HDAC7 protein for cancer treatment. All the compounds were tested in vitro against the MDA-MB 231, MCF-7, and HEK-231 cancer cell lines.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101196"},"PeriodicalIF":2.218,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144687110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of the solubility of naphthalene Based nitro-derivatives in different strengths of sulfuric acid and temperatures","authors":"Jay Tailor,&nbsp;Nitin V. Bhate","doi":"10.1016/j.cdc.2025.101195","DOIUrl":"10.1016/j.cdc.2025.101195","url":null,"abstract":"<div><div>The solubilities of 1,5-dinitronaphthalene (1,5-DNN), 1,8-dinitronaphthalene (1,8-DNN), and 1-nitronaphthalene (NN) in different strengths of sulfuric acid ( % w/w) were determined using isothermal saturation method. Measurements were conducted at six temperatures ranging from 308.15 K to 333.15 K. The solubility was found to increase with temperature for all the compounds. The relationship between solubility and acid strength exhibited anomalous behavior with nitro derivatives exhibiting a steep rise in solubility at higher strengths of acid. The experimental solubility data was correlated using modified Apelblat, λ-h, van't Hoff and NRTL models. Good agreement was observed between the model predictions and the experimental data, with the modified Apelblat equation giving the best fit. Mixing thermodynamic properties were calculated based on the NRTL model. The results indicate that the dissolution process for all the three compounds is spontaneous, endothermic, and entropy-driven across the range of acid strengths investigated.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101195"},"PeriodicalIF":2.218,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144672286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}