ChemistrySelect最新文献_第8页

Design, Synthesis, and Docking Study of Potentially Active Antimicrobial Pyrazolo[1,5-a]pyrimidine Derivatives 具有潜在抗菌活性的吡唑并[1,5-a]嘧啶衍生物的设计、合成和对接研究

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-12 DOI: 10.1002/slct.202404260

Mohamed G. A. Mahmoud, Ahmed A. Fadda, Yasser A. Selim, Eslam R. El-Sawy, Sherihan A. El-Hadidy

{"title":"Design, Synthesis, and Docking Study of Potentially Active Antimicrobial Pyrazolo[1,5-a]pyrimidine Derivatives","authors":"Mohamed G. A. Mahmoud, Ahmed A. Fadda, Yasser A. Selim, Eslam R. El-Sawy, Sherihan A. El-Hadidy","doi":"10.1002/slct.202404260","DOIUrl":"https://doi.org/10.1002/slct.202404260","url":null,"abstract":"Compound 4,4′-(1,4-phenylenebis(thiazole-4,2-diyl))bis(1H-pyrazol-5-amine) (5) was used in the preparation of novel pyrazolo[1,5-a]pyrimidines incorporating a thiazole moiety (6, 7b, 8, 9, and 13–18). the reactions were described via the following reactions: acetylacetone, acetanilide, diethyl malonate, ethyl cyanoacetate, 3-(dimethylamino)-1-phenylprop-2-en-1-one, 2-((dimethylamino)methylene)-3-oxopentane-nitrile, 3-(dimethylamino)-1-(thiophen-3-yl)prop-2-en-1-one, 2-((dimethylamino)methylene)-5,5-dimethylcyclo-hexane-1,3-dione, dimethylformamide-dimethylacetal, and with a mixture of p-nitro benzaldehyde/cyclohexanone, respectively. Gram-positive bacteria B. subtilis and B. thuringiensis, as well as Gram-negative bacteria E. coli and P. aeruginosa, were tested for the newly synthesized compounds' in vitro antibacterial activity. Their in vitro antifungal activity against fungus strains B. Fabae and F. oxysporum was also assessed. The compounds 16–18 had the strongest activity against Gram-positive bacteria, with MIC values = 3.125 µg/mL against B. subtilis, which is equipotent to the drug reference Chloramphenicol, and MIC values = 6.25 µg/mL against B. thuringiensis, which is equipotent to the drug reference Cephalothin. Compounds (13–18) were shown to be superimposable to CNB based on their docking results, with the exception of derivative 18. Furthermore, they demonstrated a strong binding mode with DNA gyrase B's active pocket (PDB: 1KZN) by forming several contacts with the enzyme's essential amino acids in a way that was comparable to CNB.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Controlling the Crystalline Quality and Yield of Single-Walled Carbon Nanotubes via Floating Catalyst Chemical Vapor Deposition Synthesis 通过浮动催化剂化学气相沉积合成控制单壁碳纳米管的结晶质量和产量

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-12 DOI: 10.1002/slct.202403902

Yi Chang, Dr. Jinsong Yang, Dr. Bin Qi, Xinxin Yuan, Hailu Huang, Lele Xu, Hualian Zhang, Prof. Dr. Yangyang Huai

{"title":"Controlling the Crystalline Quality and Yield of Single-Walled Carbon Nanotubes via Floating Catalyst Chemical Vapor Deposition Synthesis","authors":"Yi Chang, Dr. Jinsong Yang, Dr. Bin Qi, Xinxin Yuan, Hailu Huang, Lele Xu, Hualian Zhang, Prof. Dr. Yangyang Huai","doi":"10.1002/slct.202403902","DOIUrl":"https://doi.org/10.1002/slct.202403902","url":null,"abstract":"Carbon nanotubes (CNTs) were synthesized by floating catalyst chemical vapor deposition (FCCVD) reactions. The complicated processing parameters that included a precursor solution composition, reaction temperature, flow rate of the carrier gas, weak oxidants, and injection rate of the precursor solution were controlled to synthesize single-walled carbon nanotubes (SWCNTs) during the reaction process. The effects of the processing parameters were analyzed with respect to the formation of SWCNTs, yield, and the crystallinity in the CNTs structure. The SWCNTs were characterized by the Raman spectroscopy, scanning electron microscope, high-resolution transmission electron microscopy, and thermogravimetric analysis. A high reaction temperature, high H2 flow rate, low injection rate of solution precursor, and low concentrations of iron catalysts in the reaction were important factors to improve the crystalline quality of the SWCNTs. The purity of the initial product grown by the standard process was more than 90 wt %, with a yield of 0.5 g/h. The average G/D ratio of the initial product was 178, and it had a distinct RBM peak. HRTEM confirmed that the synthesized SWCNTs had high purity and crystallinity. The SWCNTs could be tunable to meet a particular application by varying the reaction conditions.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Multifunctional Applications of Gd-Doped ZnO Nanoparticles Prepared Easily by the Coprecipitation Method 共沉淀法轻松制备的掺钆氧化锌纳米粒子的多功能应用

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-12 DOI: 10.1002/slct.202403303

S. Hareeshanaik, Dr. M. C. Prabhakara, Dr. H. S. Bhojya Naik, Dr. G. Vishnu, Dr. R. Viswanath, N. Adarshgowda

{"title":"Multifunctional Applications of Gd-Doped ZnO Nanoparticles Prepared Easily by the Coprecipitation Method","authors":"S. Hareeshanaik, Dr. M. C. Prabhakara, Dr. H. S. Bhojya Naik, Dr. G. Vishnu, Dr. R. Viswanath, N. Adarshgowda","doi":"10.1002/slct.202403303","DOIUrl":"https://doi.org/10.1002/slct.202403303","url":null,"abstract":"The present work involves the preparation of pure ZnO and gadolinium-doped ZnO nanoparticles with the general formula GdxZn1−xO (X = 0–0.05) by wet chemical coprecipitation technique. XRD outcomes confirmed that these nanoparticles exhibited a hexagonal wurtzite structure of zinc oxide lacking any secondary phase. The calculated average crystallite size declined from 33 to 28 nm. Through SEM analysis, the shape and morphology of the sample were determined, which showed nanoflakes-like structures, and EDS analysis confirmed the elemental composition of Gd-doped ZnO nanoparticles. UV–vis DRS spectral studies indicate good optical capabilities with a decline in the bandgap from 3.4 to 2.6 eV with an incline in doping concentration. Photoluminescence studies exhibited a green emission peak at 378 nm. Additionally, photodegradation of these nanoparticles was assessed through degradation of MB dye, which showed 94% of dye degradation. Synthesized nanoparticles show good electrochemical performance in CV studies. Pure ZnO and Gd-ZnO were examined against Gram-positive Enterococcus faecalis and Gram-negative Escherichia coli bacteria, and it was initiated that the zone of inhibition of antibacterial activity improved with gadolinium doping compared to the pure ZnO nanoparticles.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Discovery of a New Isatin Scaffold for BCR-ABL Tyrosine Kinase Inhibitors Using a Comprehensive Computational Approach 利用综合计算方法发现用于 BCR-ABL 酪氨酸激酶抑制剂的新伊沙坦支架

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-12 DOI: 10.1002/slct.202402053

Larbi EL Mchichi, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Bouachrine

{"title":"Discovery of a New Isatin Scaffold for BCR-ABL Tyrosine Kinase Inhibitors Using a Comprehensive Computational Approach","authors":"Larbi EL Mchichi, Marwa Alaqarbeh, Tahar Lakhlifi, Mohammed Bouachrine","doi":"10.1002/slct.202402053","DOIUrl":"https://doi.org/10.1002/slct.202402053","url":null,"abstract":"Inserting Isatin (1H indole 2,3-dione) stands out as an exceptionally captivating element in the realm of drug design and development. Hence, there has been a notable focus in numerous anticancer studies on investigating the potential of various derivatives of Isatin (1H indole 2,3-dione), including imines, hydrazones, thiosemicarbazones, and other compounds. Therefore, to develop new compounds with anticipated high activity, a novel series of 40 Isatin derivatives have undergone 3D-QSAR studies as potent anticancer agents against the leukemia cell line (K562). This approach has been pursued due to the significant importance placed on exploring the potential of these derivatives. Through the analysis of graphical contour maps, the generated models yielded favorable statistical outcomes and provided valuable insights into the structural elements that exert a significant influence on the activity. Furthermore, both CoMFA and CoMSIA models have shown suitable reliabilities (q2 = 0.689, 0.772, respectively) and predictive abilities (r2pred = 0.780, 0.892, respectively). As a result, the design of five new compounds (T1–T5) based on the Isatin moiety, which exhibited remarkable inhibitory activity, has successfully been accomplished. Accordingly, molecular docking and molecular dynamics (MD) simulations of 100 ns have been utilized to examine the interaction mechanism and conformational changes of the newly designed compounds at the binding site of BCR-ABL tyrosine kinase. MD simulation revealed that both compounds T1 and T2 formed stable complexes with BCR-ABL. Additionally, the assessment of the in-silico pharmacokinetic parameters indicates favorable ADMET properties. These findings hold promise for the future development of potent BCR-ABL tyrosine kinase inhibitors.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Enhanced Catalyst Recovery and Photocatalytic Degradation of Rhodamine B and Methylene Blue Using a ZnO/TiO2/Fe3O4 Nanocomposite: Physicochemical Characteristics and Environmental Implications 使用 ZnO/TiO2/Fe3O4 纳米复合材料增强罗丹明 B 和亚甲蓝的催化剂回收和光催化降解：理化特性和环境影响

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-12 DOI: 10.1002/slct.202401463

Bhargab Madhab Barua, Laishram Robindro Singh, Mayank Bhushan

{"title":"Enhanced Catalyst Recovery and Photocatalytic Degradation of Rhodamine B and Methylene Blue Using a ZnO/TiO2/Fe3O4 Nanocomposite: Physicochemical Characteristics and Environmental Implications","authors":"Bhargab Madhab Barua, Laishram Robindro Singh, Mayank Bhushan","doi":"10.1002/slct.202401463","DOIUrl":"https://doi.org/10.1002/slct.202401463","url":null,"abstract":"A facile wet chemical approach was adopted to synthesize zinc oxide, titanium dioxide, and iron (II, III) oxide, followed by the synthesis of ZnO–TiO2–Fe3O4 nanocomposite via physical mixing. The synthesized nanoparticles were characterized using X-ray diffraction, UV–visible spectroscopy, vibrating sample magnetometry, transmission electron microscopy, and energy-dispersive X-ray spectroscopy to investigate various physical and chemical characteristics of the prepared samples. Furthermore, the catalytic reduction of methylene blue (MB) and rhodamine B (Rh B) dyes was carried out using prepared nanomaterials as catalysts under UV–visible light illumination. It was observed that the degradation efficiency of the nanocomposite was equivalent to or slightly better than TiO2 nanoparticles and higher than ZnO nanoparticles against both dye solutions. Its removal efficiency using an external magnetic field is much higher than that of the constituent nanoparticles, owing to its higher saturation magnetization. So, the obtained results suggest that the produced nanocomposite can be employed as a high-potential catalyst for reducing organic dyes and pollutants in wastewater treatments.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Facile Synthesis of (S)-2-Aryl-N-(1-phenylethylisonicotinamides) Derivatives via SMC Reaction: Their Thermodynamic and Spectroscopic Features via DFT Approach 通过 SMC 反应轻松合成 (S)-2-芳基-N-(1-苯基乙基异烟酰胺) 衍生物：通过 DFT 方法研究其热力学和光谱特征

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-11 DOI: 10.1002/slct.202403173

Fatima Ahmad, Humaira Altaf, Adeel Mubarik, Nasir Rasool, Bushra Parveen, Muhammad Imran, Gulraiz Ahmad

引用次数: 0

Gas-Phase Photocatalytic Degradation of a Mixture of VOCs on Ag NPs Decorated ZnO 气相光催化降解 Ag NPs 装饰氧化锌上的混合挥发性有机化合物

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-11 DOI: 10.1002/slct.202402234

Parvaneh Nakhostin Panahi, Soheila Alimohammadi, Fatemeh Norouzi

引用次数: 0

Metal-Free Photooxidation of Toluene Derivatives into the Corresponding Carboxylic Acids and Aldehydes by a HBr/NaOCl·5H2O System HBr/NaOCl-5H2O 系统将甲苯衍生物光氧化成相应羧酸和醛的无金属过程

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-11 DOI: 10.1002/slct.202403692

Masayuki Kirihara, Takuma Kawai, Atsuhito Kitajima, Sho Yamahara, Nena Mori, Yoshikazu Kimura

引用次数: 0

Antidiabetic, Antioxidant, Antinociceptive, and Anti-Inflammatory Potential of Chemically Characterized Extract of Limeum Indicum Stocks ex T. Anderson (Aizoaceae). In Vitro, In Vivo, and In Silico Investigations Limeum Indicum Stocks ex T. Anderson（Aizoaceae）化学特征提取物的抗糖尿病、抗氧化、抗痛觉和抗炎潜力。体外、体内和硅学研究

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-11 DOI: 10.1002/slct.202400621

Rukhsar Imran, Sohaib Peerzada, Irfan Anjum, Hafiz Muhammad Bilal, Moosa Raza, Farhan Siddique, Maryam Bashir, Yousef A. Bin Jardan, Maham Waqar, Gamal A. Shazly, Mohammed Bourhia

{"title":"Antidiabetic, Antioxidant, Antinociceptive, and Anti-Inflammatory Potential of Chemically Characterized Extract of Limeum Indicum Stocks ex T. Anderson (Aizoaceae). In Vitro, In Vivo, and In Silico Investigations","authors":"Rukhsar Imran, Sohaib Peerzada, Irfan Anjum, Hafiz Muhammad Bilal, Moosa Raza, Farhan Siddique, Maryam Bashir, Yousef A. Bin Jardan, Maham Waqar, Gamal A. Shazly, Mohammed Bourhia","doi":"10.1002/slct.202400621","DOIUrl":"https://doi.org/10.1002/slct.202400621","url":null,"abstract":"Limeum indicum (LI), a plant from the Aizoaceae family, has garnered interest due to its potential health benefits. In this study, we explore the antidiabetic, antioxidant, antinociceptive, and anti-inflammatory properties of a chemically characterized whole extract from LI. In vitro assays included DPPH and reducing power tests to assess antioxidant activity. For in vivo investigations, adult Wistar rats were used. Alloxan-induced diabetic rats received oral doses of LI whole extract (ethanol (LI-EE), DCM (LI-DE), and n-Hexane (LI-HE)) or glimepiride for 21 days. Carrageenan-induced inflammation and nociceptive effects were also evaluated. Molecular docking studies aided in identifying potential targets for the extract's bioactivity. Phytochemical analysis revealed the presence of cardiac glycosides, flavonoids, phenolics, saponins, and fixed oils in the extract. Both DPPH and reducing power assays demonstrated substantial total phenolic and flavonoid content, indicative of strong antioxidant activity. The extracts dose-dependently reduced blood glucose levels in alloxan-induced diabetic rats and mitigated inflammation and nociception. Furthermore, the significant antidiabetic and anti-inflammatory activities of n-hexane extract, suggested to identify the potential components by employing molecular docking studies.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0

Synthesis of Sodium Carbonate Based Solid Adsorbents and Their CO2 Adsorption Performance 碳酸钠基固体吸附剂的合成及其二氧化碳吸附性能

IF 1.9 4区化学

ChemistrySelect Pub Date : 2024-11-11 DOI: 10.1002/slct.202403048

Kaiqiang Liu, Guliqire Adili, Zijun Ding, Nueraminai Tuergong, Jiahong Shi, Aminamu Tuersun, Hurexida Aihaiti, Dr. Tuerxun Nasiman

{"title":"Synthesis of Sodium Carbonate Based Solid Adsorbents and Their CO2 Adsorption Performance","authors":"Kaiqiang Liu, Guliqire Adili, Zijun Ding, Nueraminai Tuergong, Jiahong Shi, Aminamu Tuersun, Hurexida Aihaiti, Dr. Tuerxun Nasiman","doi":"10.1002/slct.202403048","DOIUrl":"https://doi.org/10.1002/slct.202403048","url":null,"abstract":"Porous carbon is considered a promising adsorbent for carbon capture and sequestration, and pore structure and surface activity must be optimized in order to achieve high capture capacity and recycling performance. In this study, terephthalic acid and sodium hydroxide were used as raw materials to prepare sodium carbonate based porous carbon and metal oxide composites at TPA:NaOH:X(X = MgO, CaO, MgO/CaO, Mg(NO3)2,C, and Al2O3) = 1:1:2 and 600 °C. The analysis results show that the material MgO/Na2CO3 has the best CO2 adsorption capacity, and the adsorption capacity is 10.56cm3/g at 0 °C and 1 bar. The material Al2O3/Na2CO3 has the best thermal stability, and the MgO/Na2CO3 shows good recycling performance in the five cycle test. The high-temperature calcination process makes the mesoporous structure of the material form, which makes the carbon composites show good capture performance, and sodium carbonate based solid adsorbents have good development and application prospects as CO2 capture and separation materials.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"9 43","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142641818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 0