Chemical Data Collections最新文献_第2页

Methanolic extract of artemisia as a green corrosion inhibitor for copper in 0.5 M nitric acid 青蒿甲醇提取物作为铜在 0.5 M 硝酸中的绿色缓蚀剂

IF 2.218

Chemical Data Collections Pub Date : 2024-09-18 DOI: 10.1016/j.cdc.2024.101163

S. Echihi , N. Benzbiria , A. Thoume , M. Boudalia , A. Bellaouchou , M. Zertoubi , I. Warad , M. Tabyaoui , A. Zarrouk

{"title":"Methanolic extract of artemisia as a green corrosion inhibitor for copper in 0.5 M nitric acid","authors":"S. Echihi , N. Benzbiria , A. Thoume , M. Boudalia , A. Bellaouchou , M. Zertoubi , I. Warad , M. Tabyaoui , A. Zarrouk","doi":"10.1016/j.cdc.2024.101163","DOIUrl":"10.1016/j.cdc.2024.101163","url":null,"abstract":"<div><div>This work aims at studying the influence of Methanolic Extract of Artemisia (MEA) on copper corrosion inhibition in 0.5 M HNO<sub>3</sub>. The study introduces a novel approach to copper corrosion inhibition in nitric acid using MEA, offering an eco-friendly, biodegradable and sustainable attributes. This aligns with modern environmental and societal concerns. In this context, experimental methods were exploited to investigate the inhibitive action of MEA. According to Potentiodynamic polarization (PDP), Electrochemical Impedance Spectroscopy (EIS) and Weight Loss measurements (WL), the increment of the inhibition efficacy (IE %) depends on the increase of MEA concentration. A maximum of 94 % was obtained in the presence of 550 ppm (MEA), which showed a decrement as temperature increased. The action of MEA was attributed to its adsorption on copper surface following Langmuir isotherm. SEM analysis showed a significant improvement in Cu surface morphology, which had a hydrophobic character after MEA addition as indicated by contact angle (CA) measurements. UV–Vis and solution analysis techniques highlighted the development of a protective layer that mitigated copper dissolution and hindered the access of aggressive ions to copper.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101163"},"PeriodicalIF":2.218,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142324176","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

Design, synthesis and biological various aryl derivatives of (pyridin-4-yl) imidazo[1,5-a]pyridin-1-yl)oxazoles as anticancer agents 作为抗癌剂的 (吡啶-4-基) 咪唑并[1,5-a]吡啶-1-基)噁唑的各种芳基衍生物的设计、合成和生物学特性

IF 2.218

Chemical Data Collections Pub Date : 2024-08-31 DOI: 10.1016/j.cdc.2024.101162

Krishna Babu Alapati , Dasari Sravani , S. Gouthamsri , Sailaja BBV , Saritha B , Somaiah Nalla

{"title":"Design, synthesis and biological various aryl derivatives of (pyridin-4-yl) imidazo[1,5-a]pyridin-1-yl)oxazoles as anticancer agents","authors":"Krishna Babu Alapati , Dasari Sravani , S. Gouthamsri , Sailaja BBV , Saritha B , Somaiah Nalla","doi":"10.1016/j.cdc.2024.101162","DOIUrl":"10.1016/j.cdc.2024.101162","url":null,"abstract":"<div><div>A new library of various aryl derivatives of (pyridin-4-yl)imidazo[1,5-a]pyridin-1-yl)oxazoles (<strong>10a-j</strong>) and their chemical structures were confirmed by analytical data. Further, the newly derived aryl derivatives (<strong>10a-</strong>j) were evaluated for their preliminary anticancer applications towards four human cancer cell lines, such as human prostate cancer (PC3), human lung cancer (A549), human breast cancer (MCF-7) & human ovarian cancer (A2780) by employing the MTT method. Most of the evaluated compounds displayed remarkable activity as compared with the standard reference, etoposide. The results found that these compounds (<strong>10a, 10b, 10c, 10d</strong> and <strong>10e</strong>) showed more potent activity than standard. Among them, the compound <strong>10a</strong> with 3,4,5-trimethoxy electron donating substituent on the aryl skeleton exhibited most promising activity (PC3 = 0.12±0.096 µM; A549=0.43±0.087 µM; MCF-7 = 0.21±0.093 µM & A2780=0.47±0.083 µM.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"54 ","pages":"Article 101162"},"PeriodicalIF":2.218,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142357467","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

Aerobic oxidation of 2-hydrazinyl-1-methyl-1H-benzo[d]imidazole in situ: A quantum chemical insight into the reaction background 2-肼基-1-甲基-1H-苯并[d]咪唑的原位有氧氧化：从量子化学角度洞察反应背景

IF 2.218

Chemical Data Collections Pub Date : 2024-08-26 DOI: 10.1016/j.cdc.2024.101161

Andrei V. Erkin, Viktor I. Krutikov

引用次数: 0

Design and one-pot synthesis of 2H(methyl)-3-alkyl-4-oxo-3,4-dihydroquinazoline-6-sulfonamides 2H(甲基)-3-烷基-4-氧代-3,4-二氢喹唑啉-6-磺酰胺的设计和一步法合成

IF 2.218

Chemical Data Collections Pub Date : 2024-08-15 DOI: 10.1016/j.cdc.2024.101160

Sevara M. Allabergenova , Fazliddin A. Zulpanov , Nasiba B. Pirnazarova , Ubaydulla M. Yakubov , Kosim O. Zokhidov , Sirojiddin S. Abdullayev , Azimjon А. Mamadrakhimov , Jamshid M. Ashurov , Akmaljon G. Tojiboev , Burkhon Zh. Elmuradov

引用次数: 0

Carbon paste-glibanclamide-graphene oxide modified electrode analysis for dopamine 多巴胺的碳浆-利班克胺-氧化石墨烯改性电极分析

IF 2.218

Chemical Data Collections Pub Date : 2024-08-06 DOI: 10.1016/j.cdc.2024.101157

L.S. Manjunatha, B.E.Kumara Swamy

引用次数: 0

Design, synthesis, characterization, molecular docking studies and biological evaluation of 5, 6, 7, 8-tetrahydropyrido[3,4-d]pyrimidine derivatives as antimicrobial agents 作为抗菌剂的 5、6、7、8-四氢吡啶并[3,4-d]嘧啶衍生物的设计、合成、表征、分子对接研究和生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2024-08-02 DOI: 10.1016/j.cdc.2024.101158

Parusharam Varikuppla , Aruna Kumari Kotha , Sai Charitha Mullaguri , Rama Krishna Kancha , Ramchander Merugu , Vasantha Mittapelli

{"title":"Design, synthesis, characterization, molecular docking studies and biological evaluation of 5, 6, 7, 8-tetrahydropyrido[3,4-d]pyrimidine derivatives as antimicrobial agents","authors":"Parusharam Varikuppla , Aruna Kumari Kotha , Sai Charitha Mullaguri , Rama Krishna Kancha , Ramchander Merugu , Vasantha Mittapelli","doi":"10.1016/j.cdc.2024.101158","DOIUrl":"10.1016/j.cdc.2024.101158","url":null,"abstract":"<div><p>New tetrahydropyrido[3,4-<em>d</em>]pyrimidine derivatives (<strong>10a-l</strong>) have been facilely synthesized through a series of deprotection, <em>N</em>-substitution and Suzuki coupling reactions. The structure of new compounds was analyzed by interpretations of FTIR, <sup>1</sup>HNMR , <sup>13</sup>CNMR , and Mass spectral data. The title compounds were screened for their in vitro antimicrobial activity against four bacterial strains: <em>Staphylococcus aureus</em> and <em>Bacillus subtilis</em> as gram-positive bacteria, and <em>Escherichia coli</em> and <em>Pseudomonas aeruginosa</em> as gram-negative bacteria and two fungal strains, namely <em>Candida albicans</em> and <em>Aspergillus niger</em>. Trifluoromethyl substituted analogues <strong>10j</strong> and <strong>10k</strong> showed promising antibacterial activity compared to <em>Amoxicillin</em>, also p‑hydroxy substituted analogue <strong>10i</strong> displayed potent antifungal activity in comparison to Itraconazole. The molecular docking study of <strong>10k</strong> against crystal structure of DNA gyrase, scored higher docking score value of -9.4 kca/mL, than <em>Clorobiocin</em>, and envisaged key binding interactions in support to experimental data.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"53 ","pages":"Article 101158"},"PeriodicalIF":2.218,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141978986","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

Rational design, synthesis and biological evaluation of Isoxazole incorporated oxazol-4-yl-1-(pyridin-4-yl)-1H-pyrazole as anticancer agents 作为抗癌剂的异噁唑并噁唑-4-基-1-(吡啶-4-基)-1H-吡唑的合理设计、合成和生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2024-08-01 DOI: 10.1016/j.cdc.2024.101146

引用次数: 0

Synthesis, Crystal structure, Hirshfeld surface, Thermal analysis and DFT Calculations of Zn(II) complex of mixed ligand from 2,4-dichlorophenoxy acid (2, 4-D) and ethylenediamine (en) 2,4-D 和乙二胺 (en) 混合配体 Zn(II) 复合物的合成、晶体结构、Hirshfeld 表面、热分析和 DFT 计算

IF 2.218

Chemical Data Collections Pub Date : 2024-08-01 DOI: 10.1016/j.cdc.2024.101156

Bekmurod Kh. Alimnazarov , Khayit Kh. Turaev , Suyunov Jabbor Ro'ziboyevich , Jamshid M. Ashurov , Aziz B. Ibragimov , Yuldash Yu. Yakubov , Islombek J. Mengnorov , Bakhtiyar T. Ibragimov , Changkun Xia , Santiago Gómez-Ruiz , Baiwang Sun , Abul Monsur Showkot Hossain

{"title":"Synthesis, Crystal structure, Hirshfeld surface, Thermal analysis and DFT Calculations of Zn(II) complex of mixed ligand from 2,4-dichlorophenoxy acid (2, 4-D) and ethylenediamine (en)","authors":"Bekmurod Kh. Alimnazarov , Khayit Kh. Turaev , Suyunov Jabbor Ro'ziboyevich , Jamshid M. Ashurov , Aziz B. Ibragimov , Yuldash Yu. Yakubov , Islombek J. Mengnorov , Bakhtiyar T. Ibragimov , Changkun Xia , Santiago Gómez-Ruiz , Baiwang Sun , Abul Monsur Showkot Hossain","doi":"10.1016/j.cdc.2024.101156","DOIUrl":"10.1016/j.cdc.2024.101156","url":null,"abstract":"<div><p>A novel Zn(II) complex, [Zn(2,4-D)<sub>2</sub>(en)], has been synthesized via the reaction of zinc acetate with 2,4-dichlorophenoxy acid (2,4-D) and ethylenediamine (en). The complex was characterized entirely by spectroscopic, elemental analysis, and single X-ray crystallography techniques. According to the crystallographic analysis of the metal complex, it was revealed that the structure exhibited a tetrahedral shape, with coordination with two carboxylate oxygen atoms and two nitrogen atoms; those donating atoms come from the 2,4-D and ethyleniamine groups, respectively. Using Density Functional Theory (DFT) with the B3LYP/def2-TZVP basis set, the analysis of the complex provided insights into its electronic structure. The frontier molecular orbitals, with a HOMO at -5.90 eV and a LUMO at -0.53 eV, showed a HOMO-LUMO gap of 5.37 eV, reflecting potential stability and reactivity. Electrostatic potential (ESP) analysis also revealed significant charge distributions, particularly at oxygen atoms, highlighting their importance in stability and intermolecular interactions. Hirshfeld surface analysis elucidated significant intermolecular contacts in the packing, with H•••Cl/Cl•••H interactions being the most prevalent (30.6%), followed by H•••O/O•••H interactions (23.9%). Moreover, thermal decomposition studies illustrated a ca. 60% mass reduction observed in the temperature range of 236-384°C.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101156"},"PeriodicalIF":2.218,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141710193","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

High-throughput thiophene adsorption calculations on bimetallic surfaces 双金属表面的高通量噻吩吸附计算

IF 2.218

Chemical Data Collections Pub Date : 2024-07-04 DOI: 10.1016/j.cdc.2024.101155

Soleil Chapman, Innis Michael, Walter Malone

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Comment on the paper "Efficient effects of chemical reactions and thermal radiationon unsteady magnetohydrodynamic mixed convection in hybrid nanofluid flow over a nonlinearly stretched sheet, S.K.Prasanna Lakshmi, S. Sreedhar, Charankumar Ganteda, S. Maddila, Chemical Data Collections 50(2024) 101124" 对论文 "Efficient effects of chemical reactions and thermal radiationon unsteady magnetohydrodynamic mixed convection in hybrid nanofluid flow over a nonlinearly stretched sheet, S.K.Prasanna Lakshmi, S. Sreedhar, Charankumar Ganteda, S. Maddila, Chemical Data Collections 50(2024) 101124 "的评论

IF 2.218

Chemical Data Collections Pub Date : 2024-06-25 DOI: 10.1016/j.cdc.2024.101154

Asterios Pantokratoras

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