Chemical Data Collections最新文献_第6页

New 1,2,3-Benzotriazole-based thiourea analogues: Synthesis, alpha-glucosidase, urease activities and molecular docking study 新的1,2,3-苯并三唑基硫脲类似物：合成、α -葡萄糖苷酶、脲酶活性及分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2025-03-01 Epub Date: 2025-01-28 DOI: 10.1016/j.cdc.2025.101185

Urooba Khan , Shawkat Hayat , Muhammad Nabi , Hayat Ullah , Ali Umar , Muhammad Saleem Khan , Fazal Rahim , Muhammad Azam Khan , Rashid Iqbal , Farzana Gul , Muhammed Perviaz

{"title":"New 1,2,3-Benzotriazole-based thiourea analogues: Synthesis, alpha-glucosidase, urease activities and molecular docking study","authors":"Urooba Khan , Shawkat Hayat , Muhammad Nabi , Hayat Ullah , Ali Umar , Muhammad Saleem Khan , Fazal Rahim , Muhammad Azam Khan , Rashid Iqbal , Farzana Gul , Muhammed Perviaz","doi":"10.1016/j.cdc.2025.101185","DOIUrl":"10.1016/j.cdc.2025.101185","url":null,"abstract":"<div><div>-Benzotriazole-based thiourea analogues (<strong>1–13</strong>) were synthesized, characterized through different techniques such as <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and HREI-MS, and evaluated against alpha-glucosidase and urease enzymes. All synthesized analogues exhibited variable inhibitory potential, with IC<sub>50</sub> values ranging from 2.30 ± 0.10 to 19.40 ± 0.20 µM (against α-glucosidase) as compared to standard drug acarbose (IC<sub>50</sub> = 12.30 ± 1.10 µM) and 8.50 ± 0.30 to 27.60 ± 0.40 µM (against urease) as compared to standard drug thiourea (IC<sub>50</sub> = 19.20 ± 0.21 µM). In case of α-glucosidase, analogues <strong>12</strong> (IC<sub>50</sub> = 2.30 ± 0.10 µM) exhibited many times better activity than standard drug acarbose, while in case of urease, compounds <strong>7</strong> (IC<sub>50</sub> = 8.50 ± 0.30 µM) showed many times better activity than standard drug thiourea. Analogue <strong>13</strong> showed the least activity in both cases. We performed molecular docking studies to demonstrate the binding interaction of the most active scaffolds with the enzyme's active site. All compounds were verified for cytotoxicity against the 3T3 mouse fibroblast cell line and detected as non-toxic.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101185"},"PeriodicalIF":2.218,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097211","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}

引用次数: 0

Synthesis and biological evaluation of aryl amide derivatives of pyridine-imidazo[1,2-a]pyrazine-oxazole as anticancer agents 吡啶-咪唑[1,2-a]吡嗪-恶唑芳基酰胺类抗癌药物的合成及生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 Epub Date: 2024-12-15 DOI: 10.1016/j.cdc.2024.101176

Narendhar Reddy Vanam , Prakash Gadipelli , Jaya Shree Anireddy

引用次数: 0

An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes 钌（III）希夫碱配合物的杀菌、杀真菌、杀幼虫和分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 Epub Date: 2025-01-07 DOI: 10.1016/j.cdc.2025.101179

Sindhu Yesodharan , Bini Babu Sujatha , Pooja Parvathy Rajan , Sujamol Mathunny Susamma , Athira Chempakam Janardhanan , Praveen Kumar , Selwin Joseyphus Raphael , Mohanan Kochukittan

{"title":"An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes","authors":"Sindhu Yesodharan , Bini Babu Sujatha , Pooja Parvathy Rajan , Sujamol Mathunny Susamma , Athira Chempakam Janardhanan , Praveen Kumar , Selwin Joseyphus Raphael , Mohanan Kochukittan","doi":"10.1016/j.cdc.2025.101179","DOIUrl":"10.1016/j.cdc.2025.101179","url":null,"abstract":"<div><div>This study presents the synthesis, molecular modelling, antibacterial, antifungal, larvicidal potential, and molecular docking studies of Ru(III) complexes derived from the Schiff bases, with six amino acids (glycine/α-alanine/phenylalanine/leucine/histidine/tryptophan) and 2‑hydroxy-1-naphthaldehyde. The chelation of the complexes has been explored using FT-IR, UV–Vis., and NMR spectral data. Furthermore, electrochemical, and magnetic studies favoured complexes' redox and coordination behaviour. The molar conductance values proved the non-electrolytic nature of the octahedral Ru(III) complexes. Comprehensive biological studies indicate that the Ru(III) complexes exhibit significant antibacterial activity against the gram-positive bacterium, <em>Staphylococcus aureus.</em> The complexes also exhibited enhanced larvicidal activity against <em>Culex quinquefasciatus</em> mosquito larvae. Correlation analysis of the larvicidal potentials has revealed the impact of the structural features on activity. The 3-D modelling of a few selected ligands and their complexes was also investigated. Molecular docking studies on the active site of different proteins also provided insights into the activities of the complexes. The results presented satisfactory -CDOCKER values for [Ru(III)-(NAA<em><sup>4</sup></em>)Cl(PPh<sub>3</sub>)<sub>2</sub>] and [Ru(III)-(NAA<em><sup>5</sup></em>)Cl(PPh<sub>3</sub>)<sub>2</sub>] suggesting a good binding affinity between the protein and the complexes.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101179"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143361","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}

引用次数: 0

Synthesis and biological evaluation of chalcone incorporated thaizole-isoxazole derivatives as anticancer agents 查尔酮含噻唑-异恶唑抗癌衍生物的合成及生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 Epub Date: 2024-12-20 DOI: 10.1016/j.cdc.2024.101177

B. Chaithanya , D. Prabhakara Chary , Venkateshwara Rao Anna

引用次数: 0

Synthesis of biological potent novel 3-(3,5-bis(trifluoromethyl) phenyl)-N-aryl-1,8-naphthyridine derivatives and in vitro antimicrobial, and anticancer activity 具有生物活性的新型3-（3,5-双（三氟甲基）苯基）- n -芳基-1,8-萘啶衍生物的合成及其体外抗菌、抗癌活性

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 Epub Date: 2024-11-02 DOI: 10.1016/j.cdc.2024.101171

Kasaboina Kalyani Priya, Kavati Shireesha, Kumara Swamy Jella

{"title":"Synthesis of biological potent novel 3-(3,5-bis(trifluoromethyl) phenyl)-N-aryl-1,8-naphthyridine derivatives and in vitro antimicrobial, and anticancer activity","authors":"Kasaboina Kalyani Priya, Kavati Shireesha, Kumara Swamy Jella","doi":"10.1016/j.cdc.2024.101171","DOIUrl":"10.1016/j.cdc.2024.101171","url":null,"abstract":"<div><div>A straight forward and efficient green method has been outlined for the construction of 3-(3,5-bis(trifluoromethyl)phenyl)-N-aryl-1,8-naphthyridin-2-amines in the presence of [Pd(PPh<sub>3</sub>)<sub>4</sub>] catalyst accomplished excellent yields in short reaction time. The compounds exhibited strongest antibacterial activity against pathogenic cell lines <em>Staphylococcus aureus</em> (22.5 mm, 35.5 mm), <em>Escherichia coli</em> (31.5 mm, 37.5 mm), and antifungal cell lines <em>Candida albicans</em> (35.5 mm, 35 mm), <em>Aspergillus Niger</em> (38.5 mm, 41.5 mm) compared with clinical drugs. Anticancer activity was conducted against cancer cell lines (breast (MCF7), SiHa (human cervix cancer cell line), and A549 cells (lung carcinoma epithelial cells). Results showed that the compounds <strong>8h, 8d</strong> and <strong>8i</strong> are most cytotoxic to all three cancer cell lines. IC<sub>50</sub> valves of these molecules exhibited significant activity against cancer cell lines MCF7 (13.45 ± 0.06, 15.20 ± 0.04), SiHa (14.32 ± 0.48, 18.25 ± 0.36), and A549 (16.23 ± 0.41, 18.26 ± 0.11). To further understand molecular docking studies were conducted. The docking scores suggested strong binding affinities, and specificity for c-Met target protein.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101171"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143358","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}

引用次数: 0

Amodiaquine sequestration using cocoa pod based activated carbon 利用可可豆荚为基础的活性炭对阿莫地喹进行固存

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 Epub Date: 2024-12-31 DOI: 10.1016/j.cdc.2024.101178

Ayanfejesu Heritage Odebunmi , Misbaudeen Abdul-Hammed , Olugbenga Solomon Bello

引用次数: 0

Comparative study of electrode material (aluminium and stainless steel) for treatment by electrocoagulation of Vinasse liquid from sugar beet industry 电凝处理甜菜工业酒糟液电极材料（铝和不锈钢）的比较研究

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 Epub Date: 2025-01-07 DOI: 10.1016/j.cdc.2025.101180

Samia Elbouatlaoui, Nadia Dkhireche, Iman Chaouki

{"title":"Comparative study of electrode material (aluminium and stainless steel) for treatment by electrocoagulation of Vinasse liquid from sugar beet industry","authors":"Samia Elbouatlaoui, Nadia Dkhireche, Iman Chaouki","doi":"10.1016/j.cdc.2025.101180","DOIUrl":"10.1016/j.cdc.2025.101180","url":null,"abstract":"<div><div>The treatment of industrial wastewater has seen significant advancements in technology. Among these industries, the molasses sector has become one of the most rapidly growing economic segments worldwide. The industrial waste generated, particularly vinasse, is rich in organic matter and exhibits pollution levels that far exceed acceptable discharge standards for surface waters. This study focuses on treating vinasse using the electrocoagulation technique, employing aluminum and iron electrodes. Current densities of 0.01, 0.025, and 0.05 A/cm² were applied to assess their efficiency in treating vinasse effluent. Operating parameters such as pH, conductivity, and electrode dissolution kinetics were monitored. High abatement rates were achieved at 0.05 A/cm² for both electrode types. Turbidity was reduced with an efficiency of 64 % for the aluminum electrode and 61 % for the iron electrode, while the chemical oxygen demand was decreased by 69 % and 72 %, respectively. Monitoring the dissolution kinetics of the electrodes over 8 h demonstrated that similar efficiency levels could be achieved with reduced electrolysis time and increased current density. The treated water was partially treated and requires further biological treatment to meet discharge standards or for safe reuse.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101180"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143356","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}

引用次数: 0

Preparation and application of sodium alginate-chitosan hydrogel polyelectrolyte complex adsorbent for treatment of oil spillage 海藻酸钠-壳聚糖水凝胶聚电解质复合吸附剂的制备及其在石油泄漏处理中的应用

IF 2.218

Chemical Data Collections Pub Date : 2024-12-01 Epub Date: 2024-11-21 DOI: 10.1016/j.cdc.2024.101174

Muhammad Baba Saje , Taofik Olatunde Uthman , Serdar Surgun

引用次数: 0

A rapid, efficient microwave-assisted synthesis of novel bis-pyrazole analogues using non-toxic and cost-effective catalyst under green solvent medium 在绿色溶剂介质下使用无毒、经济高效的催化剂快速、高效地微波辅助合成新型双吡唑类似物

IF 2.218

Chemical Data Collections Pub Date : 2024-12-01 Epub Date: 2024-09-23 DOI: 10.1016/j.cdc.2024.101165

Komati Satish Kumar , Alice Rinky Robert , Adapaka Venkateswara Rao , Santosh Kumar Thainana , Singamsetty Harikrishna , Suresh Maddila

引用次数: 0

One-pot synthesis of multifunctional magnetic activated carbon from fallen saman leaves to activate persulfate for acid red 18 degradation 利用落叶合成多功能磁性活性炭，以活化过硫酸盐降解酸性红 18

IF 2.218

Chemical Data Collections Pub Date : 2024-12-01 Epub Date: 2024-10-29 DOI: 10.1016/j.cdc.2024.101170

Hung Minh Nguyen , Huy Quoc Do , Hau Bui Doan Tran , Huy Hoang Ngoc Nguyen , Thy Tan Tam Nguyen , Tuyet Thi Pham , Tuyet-Mai Tran-Thuy , Long Quang Nguyen , Dung Van Nguyen

{"title":"One-pot synthesis of multifunctional magnetic activated carbon from fallen saman leaves to activate persulfate for acid red 18 degradation","authors":"Hung Minh Nguyen , Huy Quoc Do , Hau Bui Doan Tran , Huy Hoang Ngoc Nguyen , Thy Tan Tam Nguyen , Tuyet Thi Pham , Tuyet-Mai Tran-Thuy , Long Quang Nguyen , Dung Van Nguyen","doi":"10.1016/j.cdc.2024.101170","DOIUrl":"10.1016/j.cdc.2024.101170","url":null,"abstract":"<div><div>Herein, magnetic activated carbon (MAC) was prepared via one-pot pyrolysis of FeCl<sub>3</sub>- and ZnCl<sub>2</sub>-loaded fallen saman leaves (FSLs). As a result, different metal-based nanoparticles (Fe(0), FeO, Fe<sub>3</sub>O<sub>4</sub>, and ZnO) were identified and evenly distributed within the activated carbon (AC) framework. MAC had a high S<sub>BET</sub> of 479 m<sup>2</sup>/g, a large V<sub>total</sub> of 0.30 cm<sup>3</sup>/g, and a M<sub>S</sub> of 3.71 emu/g for magnetic separation. For application, 0.100 g/L MAC activated 2.00 mM persulfate (PS) at initial pH 3.0 to rapidly eliminate 96.5 ± 0.4 % of 50 ppm acid red 18 (AR18) within 60 min. Furthermore, quenching experiments indicated that the MAC+PS system might produce both reactive sulfate (SO<sub>4</sub><sup>•−</sup>) and hydroxyl (•OH) radicals during AR18 treatment. Summarily, the findings highlighted the potential of multifunctional FSL-derived MAC due to its magnetic separability and effective PS activation ability towards AR18 degradation.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101170"},"PeriodicalIF":2.218,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578547","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}

引用次数: 0