Chemical Data Collections最新文献_第2页

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 DOI: 10.1016/j.cdc.2024.101178

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

引用次数: 0

Crystal structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one: A combined experimental and theoretical study 3-甲基-2,6-二苯基-1-（2-硫氰酸乙酰基）胡椒碱-4- 1晶体结构的实验与理论结合研究

IF 2.218

Chemical Data Collections Pub Date : 2025-01-28 DOI: 10.1016/j.cdc.2025.101183

Karthiga A． R , Divyabharathi S , Reshwen Shalo R , Rajeswari K , Vidhyasagar T

{"title":"Crystal structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one: A combined experimental and theoretical study","authors":"Karthiga A． R , Divyabharathi S , Reshwen Shalo R , Rajeswari K , Vidhyasagar T","doi":"10.1016/j.cdc.2025.101183","DOIUrl":"10.1016/j.cdc.2025.101183","url":null,"abstract":"<div><div>The structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one <strong>(3)</strong> was elucidated through single-crystal X-ray diffraction, revealing a distorted boat conformation of the piperidine ring. Phenyl and methyl groups occupy equatorial positions, with another phenyl group positioned axially. Molecular packing is stabilized by C–H⋯N, C–H⋯O and C–H⋯π interactions. DFT optimization at the B3LYP/6–311++G(d, p) level showed excellent agreement with experimental geometry, validating the model. HOMO-LUMO analysis revealed the electronic properties, while Mulliken charge and MEP identified reactivity and binding sites. Hirshfeld surface analysis quantified intermolecular interactions, highlighting H⋯H contacts (41.8 %), with energy framework analysis emphasizing dispersion forces. Docking studies with <em>3ERT</em> protein demonstrated favorable interactions, supporting its anticancer potential. ADME predictions confirmed a suitable pharmacokinetic profile, underscoring its drug development potential. This study integrates crystallographic, computational, and biological evaluations showcasing the structural and therapeutic significance of the compound.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101183"},"PeriodicalIF":2.218,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097208","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

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 : 2025-01-28 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":"2025-01-28","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, crystal structure and evaluation of the cytotoxic, antimicrobial activity of some S- and N-derivatives of 5-phenyl-1,2,4-triazole-2,4-dihydro-3-thione 5-苯基-1,2,4-三唑-2,4-二氢-3-硫酮的一些S-和n -衍生物的合成、晶体结构及细胞毒性和抗菌活性评价

IF 2.218

Chemical Data Collections Pub Date : 2025-01-19 DOI: 10.1016/j.cdc.2025.101182

Abdukhakim Ziyaev , Sobirdjan Sasmakov , Rasul Okmanov , Utkir Makhmudov , Turdibek Toshmurodov , Мavluda Ziyaeva , Nigora Tosheva , Shakhnoz Azimova

引用次数: 0

Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment 喹啉-8-醇化合物衍生物在摩尔盐酸环境中抑制c -钢腐蚀能力的理论和实验研究

IF 2.218

Chemical Data Collections Pub Date : 2025-01-07 DOI: 10.1016/j.cdc.2025.101181

N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk

{"title":"Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment","authors":"N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk","doi":"10.1016/j.cdc.2025.101181","DOIUrl":"10.1016/j.cdc.2025.101181","url":null,"abstract":"<div><div>In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10<sup>−3</sup>M and a <em>T</em> of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101181"},"PeriodicalIF":2.218,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097210","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 DOI: 10.1016/j.cdc.2024.101174

Muhammad Baba Saje , Taofik Olatunde Uthman , Serdar Surgun

引用次数: 0

Corrosion prevention capability of 1,2,3–triazole derivative on mild steel in an acidic medium: Experimental and theoretical approach 1,2,3 -三唑衍生物在酸性介质中对低碳钢的防腐性能：实验与理论探讨

IF 2.218

Chemical Data Collections Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101172

N. Punitha , A. Parvathi Priya

{"title":"Corrosion prevention capability of 1,2,3–triazole derivative on mild steel in an acidic medium: Experimental and theoretical approach","authors":"N. Punitha , A. Parvathi Priya","doi":"10.1016/j.cdc.2024.101172","DOIUrl":"10.1016/j.cdc.2024.101172","url":null,"abstract":"<div><div>The popularity of triazoles for metal corrosion inhibition has increased in recent years. These compounds form a protective film over the metal, which inhibits the interaction among the corrosive agent and metal. By blocking the sites where corrosion typically occurs, triazoles significantly extend the lifespan of metal structures. This makes them an effective and economical choice for various industrial applications. This study explores the ability of 4–nitro–1–octyl–5–phenyl–1H–1,2,3–triazole (NOPT) to inhibit corrosion. The structure of the investigated inhibitor was determined using Proton Nuclear Magnetic Resonance and Carbon–13 Nuclear Magnetic Resonance (<sup>1</sup>H NMR and <sup>13</sup>C NMR) spectroscopy, while its purity was confirmed using Thin Layer Chromatography (TLC). The anticorrosive properties of NOPT on mild steel (MS) samples immersed in 1.0 M HCl were investigated by electrochemical and chemical methods. The inhibitory performance of NOPT was evaluated using scanning electron microscopy (SEM), energy dispersive X–ray spectrometer (EDS) and an atomic force microscope (AFM). The inhibitor reaches its maximum inhibition efficiency of 88.78 % at 150 ppm when the temperature is 302 K. NOPT was found to regulate both cathodic and anodic reactions, and the Langmuir model followed the adsorption isotherm. Based on thermodynamic parameter values, it is suggested that triazoles molecules are physically adsorbed on MS surfaces. Density functional theory (DFT) of NOPT in gas and water phases aligns well with experimental findings. SEM and AFM images indicate that the MS sample immersed in an acidic solution with studied triazole derivative has a smoother surface compared to the acidic solution without the inhibitor. EDS findings confirmed the existence of NOPT molecules on the metal surface.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101172"},"PeriodicalIF":2.218,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748085","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

Fe3O4@SiO2@β-CD/Ce (IV) as a nano magnetic hybrid organic-inorganic catalyst Fe3O4@SiO2@β-CD/Ce （IV）作为纳米磁性杂化有机-无机催化剂

IF 2.218

Chemical Data Collections Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101175

Azam Meydani, Mohammad Ali Amrollahi, Zahra Zaghaghi

引用次数: 0

Corrosion resistance and inhibition behavior of AA6063 in acidic chloride medium: A study using amoxicillin and Griseofulvin AA6063 在酸性氯化物介质中的抗腐蚀性和抑制行为：使用阿莫西林和格列齐特的研究

IF 2.218

Chemical Data Collections Pub Date : 2024-11-16 DOI: 10.1016/j.cdc.2024.101173

Joshua O. Atiba , Ojo S.I. Fayomi

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 : 2024-10-29 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":"2024-10-29","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