Chemical Data Collections最新文献_第2页

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>New tetrahydropyrido[3,4-d]pyrimidine derivatives (10a-l) have been facilely synthesized through a series of deprotection, N-substitution and Suzuki coupling reactions. The structure of new compounds was analyzed by interpretations of FTIR, 1HNMR , 13CNMR , and Mass spectral data. The title compounds were screened for their in vitro antimicrobial activity against four bacterial strains: Staphylococcus aureus and Bacillus subtilis as gram-positive bacteria, and Escherichia coli and Pseudomonas aeruginosa as gram-negative bacteria and two fungal strains, namely Candida albicans and Aspergillus niger. Trifluoromethyl substituted analogues 10j and 10k showed promising antibacterial activity compared to Amoxicillin, also p‑hydroxy substituted analogue 10i displayed potent antifungal activity in comparison to Itraconazole. The molecular docking study of 10k against crystal structure of DNA gyrase, scored higher docking score value of -9.4 kca/mL, than Clorobiocin, and envisaged key binding interactions in support to experimental data.</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>A novel Zn(II) complex, [Zn(2,4-D)2(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.</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

引用次数: 0

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

引用次数: 0

Design, synthesis and anticancer evaluation of chalcone functionality bearing benzothiazol-oxazole-pyrazine as anticancer agents 含苯并噻唑-恶唑-吡嗪的查尔酮官能团作为抗癌剂的设计、合成和抗癌评估

IF 2.218

Chemical Data Collections Pub Date : 2024-06-17 DOI: 10.1016/j.cdc.2024.101153

P. Venkata Ramana Reddy , Dasari Sravani , Dittakavi Ramachandran , Ponnuri Bharath

引用次数: 0

Boosting the corrosion inhibition efficiency of the Clerodendrum serratum extract for steel in the presence of KCl 在氯化钾条件下提高红花檵木提取物对钢铁的缓蚀效率

IF 2.218

Chemical Data Collections Pub Date : 2024-06-14 DOI: 10.1016/j.cdc.2024.101148

Anusuya Dutta, Jasdeep Kaur, Akhil Saxena

{"title":"Boosting the corrosion inhibition efficiency of the Clerodendrum serratum extract for steel in the presence of KCl","authors":"Anusuya Dutta, Jasdeep Kaur, Akhil Saxena","doi":"10.1016/j.cdc.2024.101148","DOIUrl":"10.1016/j.cdc.2024.101148","url":null,"abstract":"<div>The impact of an extract from the Clerodendrum serratum plant on steel corrosion in a sulfuric acid solution was examined using weight loss analysis and electrochemical impedance spectroscopy (EIS). This research delves into the synergistic corrosion inhibition efficiency of Clerodendrum serratum in the presence of KCl. This extract contains Apigenin, Hispidulin, 7- hydroxyflavanone, Oleanolic acid, β-sitosterol, Campesterol, Stigmasterol, Ursolic acid, Serratin, Spinasterol, Queretaroic acid etc. The anti-corrosive properties of this extract are primarily attributed to the presence of numerous bonds and heteroatoms in its phytochemical composition. Instrumentation such as UV analysis provides detailed insights into molecular interactions, aiding in the understanding of inhibitive mechanisms. The effectiveness of corrosion inhibition improves as the concentration of plant extract is raised up to 3000 ppm. Utilizing Potentiodynamic polarization (PDP) examination, achieving 88.6 % efficiency without KCl and 93.05 % in the presence of KCl demonstrates a comprehensive approach for improving protective characteristics in practical applications.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101148"},"PeriodicalIF":2.218,"publicationDate":"2024-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141408873","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 substituted benzohydrazide Schiff base adduct as potential cholinesterase inhibitors 作为潜在胆碱酯酶抑制剂的取代苯甲酰肼席夫碱加合物的合成与生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2024-06-10 DOI: 10.1016/j.cdc.2024.101151

Ahmad Zulfiqar , Irshad Ullah Khan , Muhammad Nabi , Hayat Ullah , Naveed Iqbal , Benish Zeb , Amjad Hussain , Daud Khan , Abdur Rab , Sayyed Muhammad Junaid , Muhammad Taha , Syed Adnan Ali Shah , Fazal Rahim

{"title":"Synthesis and biological evaluation of substituted benzohydrazide Schiff base adduct as potential cholinesterase inhibitors","authors":"Ahmad Zulfiqar , Irshad Ullah Khan , Muhammad Nabi , Hayat Ullah , Naveed Iqbal , Benish Zeb , Amjad Hussain , Daud Khan , Abdur Rab , Sayyed Muhammad Junaid , Muhammad Taha , Syed Adnan Ali Shah , Fazal Rahim","doi":"10.1016/j.cdc.2024.101151","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101151","url":null,"abstract":"<div>A total of Twenty two (22) derivatives of benzohydrazide bearing Schiff base have been synthesized, characterized through 1HNMR, 13C NMR and screened against cholinesterase inhibitory potentials. All the adducts (1–22) showed varying degree of cholinesterase inhibitory potential IC50 ranging between 13.23 ± 0.02 to 59.09 ± 1.22 µM against acetylcholinesterase, with IC50 values ranging from 23.55 ± 0.32 to 61.55 ± 0.58 µM against butyrylcholinesterase. Among the series analogs 1, 3, 8, 12, 14, 15, 17, 18 and 22 with IC50 values 20.05 ± 0.13, 17.32 ± 0.15, 14.32 ± 0.97, 23.33 ± 0.56, 18.02 ± 0.09, 19.05 ± 0.13, 15.11 ± 0.23, 13.23 ± 0.02, and 22.57 ± 0.09 µM respectively showed excellent inhibitory potential against acetylcholinesterase and with IC50 values 31.46 ± 0.98, 26.06 ± 0.08, 25.33 ± 1.49, 30.12 ± 0.78, 28.11 ± 0.5, 29.33 ± 0.19, 25.37 ± 0.47, 23.55 ± 0.32 and 33.12 ± 0.78 against butylcholinesterase as compared to the standard Galanthamine. All other analogs showed moderate inhibitory potential. A structure-activity relationship has been established for all compounds. Through molecular docking studies, the interactions between compounds with the enzyme active sites were confirmed.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101151"},"PeriodicalIF":2.218,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141435026","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

Application of expired Febuxostat drug as an effective corrosion inhibitor for steel in acidic medium: Experimental and theoretical studies 过期非布索坦药物作为钢在酸性介质中的有效缓蚀剂的应用：实验和理论研究

IF 2.218

Chemical Data Collections Pub Date : 2024-06-07 DOI: 10.1016/j.cdc.2024.101149

Mohit Jaiswal, Akhil Saxena, Jasdeep Kaur

{"title":"Application of expired Febuxostat drug as an effective corrosion inhibitor for steel in acidic medium: Experimental and theoretical studies","authors":"Mohit Jaiswal, Akhil Saxena, Jasdeep Kaur","doi":"10.1016/j.cdc.2024.101149","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101149","url":null,"abstract":"<div>This work investigates the possibility of using expired Febuxostat, a drug mainly used to treat gout, as a corrosion inhibitor for steel in solutions containing Hydrochloric acid (HCl), which is an unusual but potentially successful approach. The goal of this research is to recycle pharmaceutical waste for useful purposes while also meeting the requirement for sustainable and economical corrosion mitigation techniques. The study includes various analytical techniques, like SEM, weight loss, electrochemical techniques, and density functional theory (DFT) to evaluate the efficacy of expired febuxostat as a corrosion inhibitor for steel in 0.5 M HCl solution. The EIS and PDP curve results showed a direct correlation between the concentration of Febuxostat and the inhibition efficiency. The active center of the electrode surface is blocked by the drug molecules, which reduces the corrosion mechanism. The data from the Langmuir adsorption isotherm validates a physiochemical process. Moreover, SEM investigations show that steel has a smoother surface. The adsorption behavior of Febuxostat molecules on the steel surface is investigated, providing insight into the chemical mechanisms underlying the inhibitory effect.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101149"},"PeriodicalIF":2.218,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141322552","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