Chemical Data Collections最新文献_第9页

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 : 2024-08-01 Epub 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":"2024-08-01","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

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 : 2024-08-01 Epub 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

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 Epub Date: 2024-07-15 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

Green synthesis and characterization of silver (Ag) nanoparticles from aqueous bulb extract of Urginea indica (Roxb.) Kunth and its antimicrobial activity 从 Urginea indica（Roxb.

IF 2.218

Chemical Data Collections Pub Date : 2024-08-01 Epub Date: 2024-06-06 DOI: 10.1016/j.cdc.2024.101150

Uday Sahu, Shriram Kunjam

{"title":"Green synthesis and characterization of silver (Ag) nanoparticles from aqueous bulb extract of Urginea indica (Roxb.) Kunth and its antimicrobial activity","authors":"Uday Sahu, Shriram Kunjam","doi":"10.1016/j.cdc.2024.101150","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101150","url":null,"abstract":"<div>The present study explores the green synthesis of silver nanoparticles (AgNPs) using Urginea indica (Roxb.) Kunth bulb extract, emphasizes its eco-friendly and cost-effective nature. Characterization techniques, including UV-Vis Spectrophotometer, FTIR spectroscopy, XRD, and TEM, confirmed the successful synthesis, revealing spherical AgNPs with a size range of 9-30 nm. In antimicrobial activity, these nanoparticles exhibited significant growth inhibition activity against bacteria like Pseudomonas aeruginosa (22.66 ± 3.05 mm), S. aureus (15.33 ± 0.57 mm), E. coli (14 ± 1 mm), and fungi like Candida albicans (35.6 mm), with a notable zone of inhibition. The phytochemical analysis of the bulb extract reveals that it has various bioactive compounds, such as phenols, flavonoids, saponins, glycosides, terpenoids, and steroids, likely contributing to the reduction and stabilization of AgNPs. The green synthesis process was used for its simplicity, cleanliness, and lack of pollutants. The study shows how natural resources can be used to develop nanoparticles to fight against increasing drug resistance problems.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"52 ","pages":"Article 101150"},"PeriodicalIF":2.218,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141328414","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

An effect of Datura metel leaves extract on photocatalytic and antimicrobial activity of MgO nanoparticles synthesized via a biogenic method "曼陀罗叶提取物对生物法合成的氧化镁纳米粒子的光催化和抗菌活性的影响"。

IF 2.218

Chemical Data Collections Pub Date : 2024-06-01 Epub Date: 2024-03-15 DOI: 10.1016/j.cdc.2024.101131

Prathap A․ , H.S. Bhojya Naik , R. Viswanath , Vishnu G․ , Adarshgowda N․ , Kotresh K․R․

{"title":"An effect of Datura metel leaves extract on photocatalytic and antimicrobial activity of MgO nanoparticles synthesized via a biogenic method","authors":"Prathap A․ , H.S. Bhojya Naik , R. Viswanath , Vishnu G․ , Adarshgowda N․ , Kotresh K․R․","doi":"10.1016/j.cdc.2024.101131","DOIUrl":"10.1016/j.cdc.2024.101131","url":null,"abstract":"<div>We compared bare magnesium oxide NPs synthesized by chemical co-precipitation (Bare MgO) with the biogenic synthesis of magnesium oxide NPs (g-MgO) that were fabricated using variant concentrations of datura metel leaf extract (i.e., 10 ml and 20 ml). PXRD, FT-IR, UV–visible spectroscopy, PL, and SEM were performed to investigate the nanoparticles synthesized from Datura metel leaf extraction (DLE). It is evident from the PXRD analysis that these nanoparticles have a diffraction pattern corresponding to cubic MgO and hexagonal Mg(OH)2 crystals with crystal sizes of 8.44, 7.93, and 7.85 nm which, decreased with an increase in Datura leaf extraction concentration. Vibrational stretching modes between 450 and 570 cm−1 for cubic MgO and hexagonal sites were established by FT-IR, and the band gap estimated by UV–visible spectroscopy was found to be 3.87, 4.02, and 4.21 eV with the rise in DLE concentration, highest luminescence intensity was found at 463, 468 and 473 nm. SEM reviles agglomerated images with nanoflakes structure. The rhodamine B dye was degraded by a percentage of 71.05, 74.35, and 79.67 %, under visible light using these nanoparticles. Additionally, well-diffusion testing was performed against gram-positive and gram-negative bacterial strains (Staphylococcus aureus and Klebsiella pneumonia). These relative results indicated that the naturally synthesized NPs show better results than the reported articles.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101131"},"PeriodicalIF":2.218,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140156321","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 evaluation of sulfonamide derivatives of Benzothiazol-Quinoline-Pyrazoles as anticancer agents 作为抗癌剂的苯并噻唑-喹啉-吡唑磺酰胺衍生物的设计、合成和生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2024-06-01 Epub Date: 2024-04-20 DOI: 10.1016/j.cdc.2024.101136

Perugu Edukondalu , Reddymasu Sireesha , Pushpalatha Kavuluri , Paila Suresh , Gadupudi Purna Chandra Rao , Choragudi Chandrasekhar , Rudraraju Ramesh Raju

引用次数: 0

Fabrication and investigating of a nano-structured electrochemical sensor to measure the amount of atrazine pollution poison in water and wastewater 用于测量水和废水中阿特拉津污染毒物含量的纳米结构电化学传感器的制作与研究

IF 2.218

Chemical Data Collections Pub Date : 2024-06-01 Epub Date: 2024-04-02 DOI: 10.1016/j.cdc.2024.101135

Ghufran Lutfi Ismaeel , Shaymaa Abed Hussein , Gulrux Daminova , Jameel Mohammed Ameen Sulaiman , Mohaned Mohammed Hani , Eftikhaar Hasan Kadhum , Shahad Abdulhadi Khuder , Safaa Mustafa Hameed , Ahmed Read Al-Tameemi , Zaid H. Mahmoud , Ehsan Kianfar

{"title":"Fabrication and investigating of a nano-structured electrochemical sensor to measure the amount of atrazine pollution poison in water and wastewater","authors":"Ghufran Lutfi Ismaeel , Shaymaa Abed Hussein , Gulrux Daminova , Jameel Mohammed Ameen Sulaiman , Mohaned Mohammed Hani , Eftikhaar Hasan Kadhum , Shahad Abdulhadi Khuder , Safaa Mustafa Hameed , Ahmed Read Al-Tameemi , Zaid H. Mahmoud , Ehsan Kianfar","doi":"10.1016/j.cdc.2024.101135","DOIUrl":"https://doi.org/10.1016/j.cdc.2024.101135","url":null,"abstract":"<div>In this article, a layer of nickel and cobalt salt is placed on the surface of a pure gold electrode, and in this way, the electrode is modified and finally a modified gold sensor is made, which is used to measure atrazine is used to remove the pollution poison in water and wastewater. This modified electrode is made at room temperature, which can be used at optimal pH = 9 stabilized by Britton-Robinson buffer and other chemical and device parameters. In this experiment, cyclic voltammetry techniques were used to study and investigate electrochemical reactions and SEM to study the structured of the electrode. The structured of this sensor is completely new and presented for the first time, and it is able to respond to very small amounts of these substances in the samples containing it. This electrode shows a linear behavior in the concentration of 100 nanomolar of atrazine poison. The detection limit of this electrode is 0.009 nM for atrazine. High signal to noise, wide linear range of response, high sensitivity and appropriate selectivity of this sensor will be its unique advantages.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101135"},"PeriodicalIF":2.218,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140543803","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

Effects of convective heating and suction/injection on mixed convective flow of a nanofluid over rotating truncated cone 对流加热和吸入/注入对旋转截顶锥上纳米流体混合对流的影响

IF 2.218

Chemical Data Collections Pub Date : 2024-06-01 Epub Date: 2024-05-24 DOI: 10.1016/j.cdc.2024.101144

Chandaka Uma Sankar , Sreedhar Sobhanapuram , S.V.V Rama Devi , Suresh Maddila

{"title":"Effects of convective heating and suction/injection on mixed convective flow of a nanofluid over rotating truncated cone","authors":"Chandaka Uma Sankar , Sreedhar Sobhanapuram , S.V.V Rama Devi , Suresh Maddila","doi":"10.1016/j.cdc.2024.101144","DOIUrl":"10.1016/j.cdc.2024.101144","url":null,"abstract":"<div>This paper investigates the mixed convective pour of a nanofluid through warmth as well as accumulation transport induced by the vertical rotation of a permeable truncated cone. The study considers convective-type thermal boundary conditions and zero nanoparticle mass flux conditions. The effects of thermophoresis and Brownian motion have been integrated into the present nanofluid model. To transform the coupled non-linear border line sheet equations into dimensionless partial differential equations, a set of non-similarity transformations is introduced. The ensuing PDEs are then numerically figured out using a Spectral collocation method in conjunction with the local linearization technique. To authenticate the numerical technique, the obtained outcomes are in contrast to with established findings in a specific case. The manipulate of a variety of corporeal constraints inactive on the tangential and swirl velocities of the nanofluid, as well as warmth, hard volume fraction, as well as exterior drag, warmth, as well as accumulation transport characteristics, are discussed.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101144"},"PeriodicalIF":2.218,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141135220","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, in vitro α-amylase activity and molecular docking study of benzoxazole derivatives 苯并恶唑衍生物的合成、体外 α 淀粉酶活性和分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2024-06-01 Epub Date: 2024-03-19 DOI: 10.1016/j.cdc.2024.101133

Hayat Ullah , Fazal Rahim , Imad Uddin , Misbah Ullah Khan , Fahad Khan , Amjad Hussain , Rafaqat Hussain , Shoaib Khan

引用次数: 0

Design, synthesis and biological evaluation of chalcone incorporated of Pyrimidine-Pyrazine-Oxazoles as anticancer agents 嘧啶-吡嗪-恶唑类查尔酮抗癌剂的设计、合成和生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2024-06-01 Epub Date: 2024-03-01 DOI: 10.1016/j.cdc.2024.101128

G. Sabita , R. Savitha , K. Divya , E. Shivakumar , K. Bhaskar

引用次数: 0