Heterocyclic Communications最新文献_第4页

“Click” assembly of novel dual inhibitors of AChE and MAO-B from pyridoxine derivatives for the treatment of Alzheimer’s disease

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2022-01-01 DOI: 10.1515/hc-2022-0002

Zhao Jia, Huiyun Wen, Saipeng Huang, Yane Luo, Juanjuan Gao, Ruijie Wang, Kai-Ying Wan, Weiming Xue

引用次数: 1

Magnetic nanoparticle-supported sulfonic acid as a green catalyst for the one-pot synthesis of 2,4,5-trisubstituted imidazoles and 1,2,4,5-tetrasubstituted imidazoles under solvent-free conditions 磁性纳米粒子负载磺酸作为绿色催化剂在无溶剂条件下一锅合成2,4,5-三取代咪唑和1,2,4,5-四取代咪唑

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0125

Mahnaz Sakhdari, A. Amoozadeh, E. Kolvari

引用次数: 2

Quantum chemical studies on structural, spectroscopic, nonlinear optical, and thermodynamic properties of the 1,2,4-triazole compound 1,2,4-三唑化合物的结构、光谱、非线性光学和热力学性质的量子化学研究

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0130

H. Medetalibeyoğlu, H. Yüksek

{"title":"Quantum chemical studies on structural, spectroscopic, nonlinear optical, and thermodynamic properties of the 1,2,4-triazole compound","authors":"H. Medetalibeyoğlu, H. Yüksek","doi":"10.1515/hc-2020-0130","DOIUrl":"https://doi.org/10.1515/hc-2020-0130","url":null,"abstract":"Abstract In this study, the structure of 4-[4-(diethylamino)-benzylideneamino]-5-benzyl-2H-1,2,4-triazol-3(4H)-one (DBT) was examined through spectroscopic and theoretical analyses. In this respect, the geometrical, vibrational frequency, 1H and 13C-nuclear magnetic resonance (NMR) chemical shifts, thermodynamic, hyperpolarizability, and electronic properties including the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energies of DBT as a potential non-linear optical (NLO) material were investigated using density functional theory at the B3LYP level with the 6-311G basis set. 1H and 13C-NMR chemical shifts of DBT with the gauge-invariant atomic orbital and continuous set of gauge transformation methods (in the solvents) were estimated, and the computed chemical shift values displayed excellent alignment with observed ones. Time-dependent density-functional theory (TD-DFT) calculations with the integral equation formalism polarizable continuum model within various solvents and gas phases in the ground state were used to evaluate UV-vis absorption and fluorescence emission wavelengths. Thermodynamic parameters including enthalpy, heat capacity, and entropy for DBT were also calculated at various temperatures. Moreover, calculations of the NLO were carried out to obtain the title compound’s electric dipole moment and polarizability properties. To illustrate the effect of the theoretical method on the spectroscopic and structural properties of DBT, experimental data of structural and spectroscopic parameters were used. The correlational analysis results were observed to indicate a strong relationship between the experimental and theoretical results. Graphical abstract","PeriodicalId":12914,"journal":{"name":"Heterocyclic Communications","volume":"27 1","pages":"112 - 132"},"PeriodicalIF":2.3,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47586101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Design and microwave-assisted synthesis of a novel Mannich base and conazole derivatives and their biological assessment 新型曼尼奇碱和酮康唑衍生物的设计、微波合成及其生物学评价

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0126

Yıldız Uygun Cebeci, S. Karaoglu

引用次数: 1

Quantum chemical calculations of phenazine-based organic dyes in dye-sensitized solar cells 染料敏化太阳能电池中苯那嗪基有机染料的量子化学计算

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0133

Nesim Yigit, Zeynep Şilan Turhan

{"title":"Quantum chemical calculations of phenazine-based organic dyes in dye-sensitized solar cells","authors":"Nesim Yigit, Zeynep Şilan Turhan","doi":"10.1515/hc-2020-0133","DOIUrl":"https://doi.org/10.1515/hc-2020-0133","url":null,"abstract":"Abstract In this study, quantum chemical calculations of phenazine-based organic molecules applied in organic dye-sensitized solar cells (DSSCs) have been made and interpreted. Since DSSC molecules work with the electron push–pull system, the sequence of other compounds (2–8) from compound 1 is designed as a donor–π bridge (weak acceptor)–acceptor (D–π–A). Later, the studied molecules were expanded from 2a to 8c by lengthening the conjugation with phenyl, thiophene, and furan to the acceptor parts. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are practiced to investigate all structures and absorption spectra of molecules, respectively. It has been observed that the phenazine-based molecule series are good candidates for DSSCs, both with their band gap and their absorption spectrum results. It can be assumed that changing the HOMO and LUMO energy values of all designed structures according to compound 1 can absorb light in the organic dye-sensitized solar cells and transfer electrons to the conductivity band of TiO2. As a result, it has been resolved that various dyes can be designed for dye-sensitizing solar cells by calculating electronic energies, HOMO–LUMO energies, and absorption wavelengths.","PeriodicalId":12914,"journal":{"name":"Heterocyclic Communications","volume":"27 1","pages":"155 - 163"},"PeriodicalIF":2.3,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44779286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Molecular, Electronic, Nonlinear Optical and Spectroscopic Analysis of Heterocyclic 3-Substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones: Experiment and DFT Calculations 杂环3-取代-4-（3-甲基-2-噻吩基亚甲基氨基）-4,5-二氢-1H-1,2,4-三唑-5-酮的分子、电子、非线性光学和光谱分析：实验和DFT计算

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0118

M. Beytur, Ihsan Avinca

{"title":"Molecular, Electronic, Nonlinear Optical and Spectroscopic Analysis of Heterocyclic 3-Substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones: Experiment and DFT Calculations","authors":"M. Beytur, Ihsan Avinca","doi":"10.1515/hc-2020-0118","DOIUrl":"https://doi.org/10.1515/hc-2020-0118","url":null,"abstract":"Abstract In the present study, 3-p-methoxybenzyl/m-chlorobenzyl/phenyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones were obtained from the reaction between 3-methylthiophene-2-carbaldehyde and three different 4-amino-(3-p-methoxybenzyl/m-chlorobenzyl/phenyl)-4,5-dihydro-1H-1,2,4-triazole-5-ones. In order to compare experimental and theoretical values, the geometric parameter, electronic, nonlinear optical properties, molecular electrostatic potentials and spectroscopic properties of 3-substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones have been simulated. The electronic properties of the newly synthesized compounds were calculated using DFT/B3LYP and DFT/B3PW91 methods revealing parameters such as ionization potential, electron affinity, energy gap, electronegativity, molecular hardness, molecular softness, electrophilic index, nucleophilic index and chemical potential, all obtained from HOMO and LUMO energies, dipole moments and total energies. UV-visible absorption spectra and the stimulation contributions in UV-visible transitions were obtained by using TD-DFT/B3LYP/6-311G(d,p) and TD-DFT/B3PW91/6-311G(d,p) methods in ethanol. The calculated absorption wavelengths, oscillator power and excitation energies were compared with experimental values. In line with DFT, the numbers of molecular vibration were analyzed through the basis set of 6-311G(d,p). The recording of FT-IR frequencies was done for the pertinent compound. The recorded frequencies through DFT/B3LYP and DFT/B3PW91 methods were compared to experimental values, with a result gained closest to the values of B3LYP. Finally, the Gaussian09W program package in DMSO phase, starting from the optimized structure, has been instrumental in calculating the 13C-NMR and 1H-NMR chemical shift values of the GIAO method.","PeriodicalId":12914,"journal":{"name":"Heterocyclic Communications","volume":"27 1","pages":"1 - 16"},"PeriodicalIF":2.3,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1515/hc-2020-0118","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46452471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 17

Para toluenesulfonic acid-catalyzed one-pot, three-component synthesis of benzo[5,6]chromeno[3,2-c]quinoline compounds in aqueous medium 对甲苯磺酸催化水溶液中一锅三组分合成苯并[5,6]色[3,2-c]喹啉化合物

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0128

N. S. Orang, H. Soltani, Mehdi Ghiamirad, Mehdi Ahmadi Sabegh

引用次数: 2

Lewis acid / Base-free Strategy for the Synthesis of 2-Arylthio and Selenyl Benzothiazole / Thiazole and Imidazole 无Lewis酸/无碱合成2-芳基硫和硒基苯并噻唑/噻唑和咪唑的策略

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0119

G. Balakishan, G. Kumaraswamy, Vykunthapu Narayanarao, Pagilla Shankaraiah

引用次数: 4

Some applications of deep eutectic solvents in alkylation of heterocyclic compounds: A review of the past 10 years 深共晶溶剂在杂环化合物烷基化中的一些应用——近10年综述

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0122

M. Molnar, Melita Lončarić, Martina Jakovljević, Mario Komar, Mirjana Lončar

引用次数: 4

Design, synthesis, and biological evaluation of phenyl-isoxazole-carboxamide derivatives as anticancer agents 苯基异恶唑甲酰胺类抗癌药物的设计、合成及生物学评价

IF 2.3 3区化学

Heterocyclic Communications Pub Date : 2021-01-01 DOI: 10.1515/hc-2020-0134

M. Hawash, N. Jaradat, Noor Bawwab, Kamilah Salem, Hadeel Arafat, Yousef Hajyousef, Tahrir Shtayeh, Shorooq Sobuh

{"title":"Design, synthesis, and biological evaluation of phenyl-isoxazole-carboxamide derivatives as anticancer agents","authors":"M. Hawash, N. Jaradat, Noor Bawwab, Kamilah Salem, Hadeel Arafat, Yousef Hajyousef, Tahrir Shtayeh, Shorooq Sobuh","doi":"10.1515/hc-2020-0134","DOIUrl":"https://doi.org/10.1515/hc-2020-0134","url":null,"abstract":"Abstract The present study aimed to design and synthesize a series of phenyl-isoxazole-carboxamide derivatives and investigate their antitumor and antioxidant activities. The in vitro cytotoxic evaluation was conducted using the MTS assay against four cancer cell lines: hepatocellular carcinoma (Hep3B and HepG2), cervical adenocarcinoma (HeLa), breast carcinoma (MCF-7), in addition to the normal cell line (Hek293T). Besides, the antioxidant activity was evaluated using a 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay. All obtained compounds were found to have potent to moderate activities against Hep3B and MCF-7 cancer cells lines, except compound 2e. It was found that compound 2a has potent activity against HeLa and Hep3B cancer cell lines with IC50 values of 0.91 and 8.02 µM, respectively. The IC50 dose range of the tested compounds against Hep3B was 5.96–28.62 µM, except for 2e, compared with doxorubicin, which has an IC50 value of 2.23 µM. Also, the IC50 value range of the compounds against Hek293T was 112.78–266.66 µM, compared with doxorubicin, which has an IC50 dose of 0.581 µM. The antioxidant activity of the synthesized compounds was weak, and compound 2d showed moderate activity against the DPPH enzyme with an IC50 value of 138.50 µM in comparison with Trolox, which has an IC50 dose of 37.23 µM.","PeriodicalId":12914,"journal":{"name":"Heterocyclic Communications","volume":"27 1","pages":"133 - 141"},"PeriodicalIF":2.3,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46310342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 9