Chemical Data Collections最新文献_第10页

Comments regarding “volumetric and spectroscopic properties of binary liquid mixtures of 1,2-ethylenediamine with 1,4-butanediol at varying temperature” 关于 "1,2-乙二胺与 1,4-丁二醇二元液体混合物在不同温度下的体积和光谱特性 "的评论

IF 2.218

Chemical Data Collections Pub Date : 2023-10-29 DOI: 10.1016/j.cdc.2023.101095

Saikiran Motati, William E. Acree

引用次数: 0

Synthesis of (Z)-N,3-dicyclohexyl-6-substituted-4-(trichloromethyl)-3,4-dihydro-2H-1,3,5-oxadiazin-2-imines via [4 + 2] hetero Diels-Alder reaction: Their spectral characteristics and molecular structure [4 + 2]杂Diels-Alder反应合成(Z)- n,3-二环己基-6-取代-4-(三氯甲基)-3,4-二氢- 2h -1,3,5-恶二嗪-2-亚胺的光谱特征和分子结构

IF 2.218

Chemical Data Collections Pub Date : 2023-10-16 DOI: 10.1016/j.cdc.2023.101093

Pavlo V. Zadorozhnii, Ihor O. Pokotylo, Vadym V. Kiselev, Aleksandr V. Kharchenko

引用次数: 0

Computational investigation of structural-biological inhibitory activity for Au(III) porphyrin complexes against MCF-7 human breast cancer Au(III)卟啉复合物对MCF-7人乳腺癌的结构-生物抑制活性的计算研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-16 DOI: 10.1016/j.cdc.2023.101094

Marwa Alaqarbeh , Larbi El Mchichi , Amr S. Abouzied , Si Mohamed Bouzzine , Bader Huwaimel , Mohammed Bouachrine

引用次数: 0

Synthesis and biological evaluation of tetrazole fused imidazopyridine derivatives as anticancer agents 四唑融合咪唑吡啶衍生物抗癌剂的合成及生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2023-10-03 DOI: 10.1016/j.cdc.2023.101092

Narendhar Reddy Vanam, Jaya Shree Anireddy

引用次数: 0

Molecular association studies through physicochemical properties and application of Prigogine-Flory-Patterson theory to binary liquid mixtures of furfuryl alcohol with acetophenone, cyclopentanone and cyclohexanone 呋喃醇与苯乙酮、环戊酮和环己酮二元液体混合物的理化性质及其应用

IF 2.218

Chemical Data Collections Pub Date : 2023-10-02 DOI: 10.1016/j.cdc.2023.101091

K.A. Sasikala , K. Rayapa Reddy , M. Silpa , P.V.S. Sairam , G. Srinivasa Rao

{"title":"Molecular association studies through physicochemical properties and application of Prigogine-Flory-Patterson theory to binary liquid mixtures of furfuryl alcohol with acetophenone, cyclopentanone and cyclohexanone","authors":"K.A. Sasikala , K. Rayapa Reddy , M. Silpa , P.V.S. Sairam , G. Srinivasa Rao","doi":"10.1016/j.cdc.2023.101091","DOIUrl":"https://doi.org/10.1016/j.cdc.2023.101091","url":null,"abstract":"<div>Speed of ultrasound (U), density (ρ) of pure and binary mixtures of furfuryl alcohol with three ketones, viz., acetophenone, cyclopentanone and cyclohexanone have been measured at temperatures 303.15 K - 318.15 K (∆T = 5 K), at atmospheric pressure. Excess/deviation parameters namely, excess intermolecular free length (<math><msubsup><mi>L</mi><mrow><mi>f</mi></mrow><mi>E</mi></msubsup></math>), excess volume per mole (<math><msubsup><mi>V</mi><mrow><mi>m</mi></mrow><mi>E</mi></msubsup></math>) and deviation in isentropic compressibility (∆κs) have been determined from the experimental data. Redlich-Kister polynomial equation has been considered for the fitting parameters of excess functions and the standard deviation is estimated. The results of excess properties are supported by partial volume per mole studies. To endorse the thermodynamic results, Prigogine–Flory–Patterson theory has been applied for excess molar volumes.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"48 ","pages":"Article 101091"},"PeriodicalIF":2.218,"publicationDate":"2023-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92235442","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

Computational study of 2-aryl quinoxaline derivatives as α-amylase inhibitors 2-芳基喹喔啉衍生物作为α-淀粉酶抑制剂的计算研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101079

Lhoucine Naanaai , Abdellah El Aissouq , Hicham Zaitan , Mohammed Bouachrine , Fouad Khalil

引用次数: 0

Synthesis, in vitro α-glucosidase, α-amylase inhibitory potentials and molecular docking study of benzimidazole bearing sulfonamide analogues 含苯并咪唑类磺胺类似物的合成、α-葡萄糖苷酶、α-淀粉酶体外抑制电位及分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101070

Hayat Ullah , Tayyaba Batool , Ayesha Nawaz , Fazal Rahim , Fahad Khan , Amjad Hussain

{"title":"Synthesis, in vitro α-glucosidase, α-amylase inhibitory potentials and molecular docking study of benzimidazole bearing sulfonamide analogues","authors":"Hayat Ullah , Tayyaba Batool , Ayesha Nawaz , Fazal Rahim , Fahad Khan , Amjad Hussain","doi":"10.1016/j.cdc.2023.101070","DOIUrl":"10.1016/j.cdc.2023.101070","url":null,"abstract":"<div>We synthesized fourteen benzimidazole-containing sulfonamide analogs (1–14), characterized them using methods including NMR and HR-EIMS. The synthesized analogs were then tested against the enzymes α-glucosidase and α-amylase showing IC50 values ranging from 9.20 ± 0.10 to 38.30 ± 0.40 μM (for α-glucosidase) and 5.20 ± 0.30 to 18.20 ± 0.30 μM (for α-amylase), all analogues show good inhibitory capability when compared to the reference medication acarbose (IC50 = 38.45 ± 0.80 & 11.12 ± 0.15 μM, respectively). The strongest inhibitor among the series for α-amylase analogues was 3 (IC50 = 5.20±0.30 μM), whereas the strongest inhibitor in the series for α-glucosidase was analog 6 (IC50 = 9.20 0.10 μM). All other analogs showed excellent potency against the α-glucosidase enzyme while in case of α-amylase analogs showed excellent to moderate potency. The structure-activity relationship was established for determining the increase/decrease in potency due to quantity, type, position, and electron-donating/withdrawing effects of the substituent/s on the phenyl ring. To demonstrate the binding interaction of the most potent analogues with the enzyme's active sites, a molecular docking research was performed.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101070"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43979029","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: 2

Synthesis, crystal structure and Hirshfeld surface analysis of ethyl 4-hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate 4-羟基-2-(4-羟基苯基)-1-甲基-5-氧-2,5-二氢- 1h -吡咯-3-羧酸乙酯的合成、晶体结构和Hirshfeld表面分析

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101064

Fatin Nur Ain Abdul Rashid , Siti Syaida Sirat , Husna Izzati Muhammad Nor Azharan , Muhamad Zulfaqar Bacho , Alexandra M.Z. Slawin , Mohd Fazli Mohammat , Mohd Fadhlizil Fasihi Mohd Aluwi , Nor Saliyana Jumali , Mohd Abdul Fatah Abdul Manan

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of ethyl 4-hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate","authors":"Fatin Nur Ain Abdul Rashid , Siti Syaida Sirat , Husna Izzati Muhammad Nor Azharan , Muhamad Zulfaqar Bacho , Alexandra M.Z. Slawin , Mohd Fazli Mohammat , Mohd Fadhlizil Fasihi Mohd Aluwi , Nor Saliyana Jumali , Mohd Abdul Fatah Abdul Manan","doi":"10.1016/j.cdc.2023.101064","DOIUrl":"10.1016/j.cdc.2023.101064","url":null,"abstract":"<div>Ethyl 4‑hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C14H15NO5 (1) was synthesized via multicomponent reaction (MCR) of sodium diethyl oxalacetate, methylamine, and 4-hydroxybenzaldehyde. The structure of 1 was elucidated by using FT-IR, NMR and GCMS. These results were further confirmed by means of single crystal X-ray crystallography. The results showed that 1 was crystallized in orthorhombic space group Pca21 where a = 17.102(4), b = 9.923(2), c = 16.037(4), Å. The quantification of intermolecular interactions in the crystal structure was obtained by Hirshfeld surface analysis and showed that the H···H contacts were the most dominant interactions.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101064"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2405830023000757/pdfft?md5=e0d571e1daa4088184c3887cee2923dd&pid=1-s2.0-S2405830023000757-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44536238","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design, synthesis of novel substituted imidazole derivatives: Cytotoxicity and molecular docking studies 新型取代咪唑衍生物的设计、合成:细胞毒性和分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101061

Prasad Chennamsetti , Kishan Chevula , Nagesh Patnam , Vishnu Thumma , Vijjulatha Manga

{"title":"Design, synthesis of novel substituted imidazole derivatives: Cytotoxicity and molecular docking studies","authors":"Prasad Chennamsetti , Kishan Chevula , Nagesh Patnam , Vishnu Thumma , Vijjulatha Manga","doi":"10.1016/j.cdc.2023.101061","DOIUrl":"10.1016/j.cdc.2023.101061","url":null,"abstract":"<div>A novel series of 5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-(substituted phenyl)-1H-imidazole derivatives 3(a-m) were synthesized by one pot synthesis of diketone, aldehyde and ammonium acetate. The structures of novel compounds were established by interpretation of IR, 1H NMR, 13C NMR and Mass spectral data. Evaluated their invitro anticancer activity against human cervical cancer HeLa cell line by MTT assay using Cisplatin as standard reference drug. Compounds 3e (R3 = 4-cyanophenoxy), 3c (R3 = 2-nitrophenoxy) and 3 g (R2 = 4-nitrophenoxy & R3 = methoxy) exhibited outstanding activity against the HeLa cell line with IC50 value of 2.7 ± 0.4351 μM, 4.824 ± 0.8869 μM and 6.877 ± 0.6042 μM respectively, compared to Cisplatin IC50 value of 7.06 ± 0.36 μM. Molecular docking simulations were performed against the crystal epidermal growth factor receptor ensued the best docking scores and thought-provoking binding interactions compared to co-crystalized ligand Erlotinib.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101061"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44682066","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 characterization of NiFe2O4/CuO nanocomposites: Structural and magnetic properties analysis NiFe2O4/CuO纳米复合材料的合成与表征：结构与磁性能分析

IF 2.218

Chemical Data Collections Pub Date : 2023-10-01 DOI: 10.1016/j.cdc.2023.101078

Zena Mohammed Ali Abbas , Wafaa A. Shatti , Mahmood M. Kareem , Ziad T. Khodair

{"title":"Synthesis and characterization of NiFe2O4/CuO nanocomposites: Structural and magnetic properties analysis","authors":"Zena Mohammed Ali Abbas , Wafaa A. Shatti , Mahmood M. Kareem , Ziad T. Khodair","doi":"10.1016/j.cdc.2023.101078","DOIUrl":"10.1016/j.cdc.2023.101078","url":null,"abstract":"<div>Copper oxide nanoparticles (CuO<img>NPs) were synthesized through the precipitation method, while nickel ferrite nanoparticles (NiFe2O4<img>NPs) were prepared using the co-precipitation method involving mixtures of NiCl2 and FeCl3. Additionally, nanocomposites of (NiFe2O4/CuO) with crystalline phases were obtained using the ceramic method. Various characterization techniques including XRD, EDS, SEM, FE-SEM, and VSM were employed to analyze and examine the properties of the powders. XRD was utilized to assess the purity of the phases, investigate the structural formation, and determine the sizes of the crystallites for all the particles. The XRD analysis provided insights into the crystal structures of the materials under investigation. It revealed that CuO exhibited a monoclinic structure, while nickel ferrite and the nanocomposites displayed a cubic spinel structure. A (NiFe2O4/CuO) nanocomposite was created using ceramic techniques and sintered at 600 °C. FE-SEM analysis showed round particles and clear grain boundaries. The preparation process involved various factors influencing particle growth rate and final microstructure. EDS pattern confirmed absence of impurities; surface layers displayed significant Ni, Fe, Cu, and O components. Magnetic measurements using VSM confirmed the ferromagnetic nature of both NiFe2O4 and NiFe2O4/CuO. The study further investigated the impact of CuO nanoparticles and their concentration on the structure and magnetic properties of the resulting nanocomposites.</div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101078"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44910034","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