Chemical Data Collections最新文献

英文中文

Comprehensive investigation on synthesis, computational, antioxidant, antimicrobial, and bio-imaging studies of salicylaldehyde-based Schiff bases 水杨醛基席夫碱的合成、计算、抗氧化、抗菌和生物成像研究的综合研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2025.101184

Unnati P. Patel , Shweta P. Thakar , Krishna Desai , Ranjitsinh C. Dabhi , Suryajit L. Rathod , Pranav S. Shrivastav , Jayesh J. Maru

The escalating resistance to antimicrobial drugs has become a significant public health concern, presenting significant challenges to the treatment and control of bacterial infections, thereby calling for the development of novel antimicrobial agents. Previous studies have reported diverse biological applications of Schiff bases, including antimicrobial, antiviral, and antimalarial. In that regard, we synthesized a series of salicylaldehyde-based Schiff base derivatives and analyzed their chemical structures using IR spectroscopy, ¹H NMR, ¹³C NMR, mass spectrometry, and elemental analysis. The synthesized compounds were evaluated for their antimicrobial and antioxidant activities. Further, computational molecular docking was used to assess the drug-likeness properties of seventeen newly synthesized Schiff bases. These compounds were tested against two bacterial protein targets, namely PDB ID: 3UDI and 4CJN. Additionally, molecular dynamics simulations of over 100 ns were performed to monitor the complex's behavior and assess its stability over time. The outcomes revealed that the simulated complex remained stable throughout the simulation period. Moreover, the compounds CF5 and CF15 were then employed for bio-imaging studies using nematodes as a model organism.

对抗菌药物的耐药性不断升级已成为一个重大的公共卫生问题，对细菌感染的治疗和控制提出了重大挑战，因此要求开发新的抗菌药物。先前的研究报道了希夫碱的多种生物学应用，包括抗菌、抗病毒和抗疟疾。为此，我们合成了一系列基于水杨醛的希夫碱衍生物，并利用红外光谱、1H NMR、13C NMR、质谱和元素分析分析了它们的化学结构。对合成的化合物进行了抗菌和抗氧化活性评价。此外，计算分子对接用于评估17个新合成的希夫碱的药物相似性质。这些化合物对两个细菌蛋白靶点进行了测试，即PDB ID: 3UDI和4CJN。此外，进行了超过100 ns的分子动力学模拟，以监测配合物的行为并评估其随时间的稳定性。结果表明，模拟复合物在整个模拟期间保持稳定。此外，化合物CF5和CF15随后被用于以线虫为模式生物的生物成像研究。

{"title":"Comprehensive investigation on synthesis, computational, antioxidant, antimicrobial, and bio-imaging studies of salicylaldehyde-based Schiff bases","authors":"Unnati P. Patel , Shweta P. Thakar , Krishna Desai , Ranjitsinh C. Dabhi , Suryajit L. Rathod , Pranav S. Shrivastav , Jayesh J. Maru","doi":"10.1016/j.cdc.2025.101184","DOIUrl":"10.1016/j.cdc.2025.101184","url":null,"abstract":"<div><div>The escalating resistance to antimicrobial drugs has become a significant public health concern, presenting significant challenges to the treatment and control of bacterial infections, thereby calling for the development of novel antimicrobial agents. Previous studies have reported diverse biological applications of Schiff bases, including antimicrobial, antiviral, and antimalarial. In that regard, we synthesized a series of salicylaldehyde-based Schiff base derivatives and analyzed their chemical structures using IR spectroscopy, <sup>1</sup>H NMR, <sup>13</sup>C NMR, mass spectrometry, and elemental analysis. The synthesized compounds were evaluated for their antimicrobial and antioxidant activities. Further, computational molecular docking was used to assess the drug-likeness properties of seventeen newly synthesized Schiff bases. These compounds were tested against two bacterial protein targets, namely PDB ID: <span><span>3UDI</span><svg><path></path></svg></span> and <span><span>4CJN</span><svg><path></path></svg></span>. Additionally, molecular dynamics simulations of over 100 ns were performed to monitor the complex's behavior and assess its stability over time. The outcomes revealed that the simulated complex remained stable throughout the simulation period. Moreover, the compounds <strong>CF5</strong> and <strong>CF15</strong> were then employed for bio-imaging studies using nematodes as a model organism.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101184"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097212","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 chalcone incorporated thaizole-isoxazole derivatives as anticancer agents 查尔酮含噻唑-异恶唑抗癌衍生物的合成及生物学评价

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2024.101177

B. Chaithanya , D. Prabhakara Chary , Venkateshwara Rao Anna

A new series of chalcone derivatives of thaizole-isoxazole derivatives (11a-j) and their chemical structures were characterized by 1HNMR, 13CNMR and mass spectral data. Further, all derivatives were investigated for their preliminary anticancer activity towards four human cancer cell lines such as MCF-7 (human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) & A2780 (human ovarian cancer) by employing the MTT assay. Most of the tested compounds displayed remarkable anticancer activity compared to the positive control (etoposide). Among the various tested derivatives, five compounds 11a, 11 g, 11 h, 11i&11j exhibited more potent activity. Particularly, one compound 11j displayed the most promising activity (MCF-7 = 0.33 ± 0.085 µM; A549 = 0.12 ± 0.064 µM; Colo-205 = 0.77 ± 0.075 µM& A2780 = 0.93 ± 0.082 µM)..

用1HNMR、13CNMR和质谱等方法对噻唑-异恶唑衍生物（11a-j）的查尔酮衍生物及其化学结构进行了表征。进一步研究了所有衍生物对MCF-7（人乳腺癌）、A549（人肺癌）、Colo-205（人结肠癌）等4种人类癌细胞系的初步抗癌活性；A2780（人卵巢癌）的MTT检测。与阳性对照（依托泊苷）相比，大多数被测化合物显示出显著的抗癌活性。其中，化合物11a、11g、11h、11i和11j的活性较强。其中化合物11j的活性最高(MCF-7 = 0.33±0.085µM；A549 = 0.12±0.064µm；Colo-205 = 0.77±0.075µM&；A2780 = 0.93±0.082µm)。

引用次数: 0

Synthesis of biological potent novel 3-(3,5-bis(trifluoromethyl) phenyl)-N-aryl-1,8-naphthyridine derivatives and in vitro antimicrobial, and anticancer activity 具有生物活性的新型3-（3,5-双（三氟甲基）苯基）- n -芳基-1,8-萘啶衍生物的合成及其体外抗菌、抗癌活性

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2024.101171

Kasaboina Kalyani Priya, Kavati Shireesha, Kumara Swamy Jella

A straight forward and efficient green method has been outlined for the construction of 3-(3,5-bis(trifluoromethyl)phenyl)-N-aryl-1,8-naphthyridin-2-amines in the presence of [Pd(PPh₃)₄] catalyst accomplished excellent yields in short reaction time. The compounds exhibited strongest antibacterial activity against pathogenic cell lines Staphylococcus aureus (22.5 mm, 35.5 mm), Escherichia coli (31.5 mm, 37.5 mm), and antifungal cell lines Candida albicans (35.5 mm, 35 mm), Aspergillus Niger (38.5 mm, 41.5 mm) compared with clinical drugs. Anticancer activity was conducted against cancer cell lines (breast (MCF7), SiHa (human cervix cancer cell line), and A549 cells (lung carcinoma epithelial cells). Results showed that the compounds 8h, 8d and 8i are most cytotoxic to all three cancer cell lines. IC₅₀ valves of these molecules exhibited significant activity against cancer cell lines MCF7 (13.45 ± 0.06, 15.20 ± 0.04), SiHa (14.32 ± 0.48, 18.25 ± 0.36), and A549 (16.23 ± 0.41, 18.26 ± 0.11). To further understand molecular docking studies were conducted. The docking scores suggested strong binding affinities, and specificity for c-Met target protein.

在Pd(PPh3)4催化剂的作用下，提出了一种简便高效的合成3-（3,5-二（三氟甲基）苯基）- n-芳基-1,8-萘啶-2-胺的绿色方法，在短时间内获得了优异的收率。与临床药物相比，该化合物对病原菌金黄色葡萄球菌（22.5 mm, 35.5 mm）、大肠杆菌（31.5 mm, 37.5 mm）、白色念珠菌（35.5 mm, 35 mm）、黑曲霉（38.5 mm, 41.5 mm）的抑菌活性最强。对乳腺癌（MCF7）、SiHa（人宫颈癌细胞系）和A549细胞（肺癌上皮细胞）具有抗肿瘤活性。结果表明，化合物8h、8d和8i对三种肿瘤细胞系的细胞毒性最强。这些分子对MCF7（13.45±0.06,15.20±0.04）、SiHa（14.32±0.48,18.25±0.36）和A549（16.23±0.41,18.26±0.11）癌细胞的IC50值均有显著的抑制作用。为了进一步了解分子对接研究。对接评分表明其对c-Met靶蛋白具有较强的结合亲和力和特异性。

{"title":"Synthesis of biological potent novel 3-(3,5-bis(trifluoromethyl) phenyl)-N-aryl-1,8-naphthyridine derivatives and in vitro antimicrobial, and anticancer activity","authors":"Kasaboina Kalyani Priya, Kavati Shireesha, Kumara Swamy Jella","doi":"10.1016/j.cdc.2024.101171","DOIUrl":"10.1016/j.cdc.2024.101171","url":null,"abstract":"<div><div>A straight forward and efficient green method has been outlined for the construction of 3-(3,5-bis(trifluoromethyl)phenyl)-N-aryl-1,8-naphthyridin-2-amines in the presence of [Pd(PPh<sub>3</sub>)<sub>4</sub>] catalyst accomplished excellent yields in short reaction time. The compounds exhibited strongest antibacterial activity against pathogenic cell lines <em>Staphylococcus aureus</em> (22.5 mm, 35.5 mm), <em>Escherichia coli</em> (31.5 mm, 37.5 mm), and antifungal cell lines <em>Candida albicans</em> (35.5 mm, 35 mm), <em>Aspergillus Niger</em> (38.5 mm, 41.5 mm) compared with clinical drugs. Anticancer activity was conducted against cancer cell lines (breast (MCF7), SiHa (human cervix cancer cell line), and A549 cells (lung carcinoma epithelial cells). Results showed that the compounds <strong>8h, 8d</strong> and <strong>8i</strong> are most cytotoxic to all three cancer cell lines. IC<sub>50</sub> valves of these molecules exhibited significant activity against cancer cell lines MCF7 (13.45 ± 0.06, 15.20 ± 0.04), SiHa (14.32 ± 0.48, 18.25 ± 0.36), and A549 (16.23 ± 0.41, 18.26 ± 0.11). To further understand molecular docking studies were conducted. The docking scores suggested strong binding affinities, and specificity for c-Met target protein.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101171"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143358","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

Comparative study of electrode material (aluminium and stainless steel) for treatment by electrocoagulation of Vinasse liquid from sugar beet industry 电凝处理甜菜工业酒糟液电极材料（铝和不锈钢）的比较研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2025.101180

Samia Elbouatlaoui, Nadia Dkhireche, Iman Chaouki

The treatment of industrial wastewater has seen significant advancements in technology. Among these industries, the molasses sector has become one of the most rapidly growing economic segments worldwide. The industrial waste generated, particularly vinasse, is rich in organic matter and exhibits pollution levels that far exceed acceptable discharge standards for surface waters. This study focuses on treating vinasse using the electrocoagulation technique, employing aluminum and iron electrodes. Current densities of 0.01, 0.025, and 0.05 A/cm² were applied to assess their efficiency in treating vinasse effluent. Operating parameters such as pH, conductivity, and electrode dissolution kinetics were monitored. High abatement rates were achieved at 0.05 A/cm² for both electrode types. Turbidity was reduced with an efficiency of 64 % for the aluminum electrode and 61 % for the iron electrode, while the chemical oxygen demand was decreased by 69 % and 72 %, respectively. Monitoring the dissolution kinetics of the electrodes over 8 h demonstrated that similar efficiency levels could be achieved with reduced electrolysis time and increased current density. The treated water was partially treated and requires further biological treatment to meet discharge standards or for safe reuse.

工业废水的处理在技术上取得了重大进展。在这些行业中，糖蜜行业已成为全球增长最快的经济部门之一。所产生的工业废料，特别是酒糟，含有丰富的有机物质，其污染程度远远超过地表水的可接受排放标准。本研究采用电凝技术处理酒糟，采用铝和铁电极。采用0.01、0.025和0.05 A/cm²的电流密度来评估它们处理酒糟废水的效率。工作参数，如pH，电导率和电极溶解动力学监测。在0.05 A/cm²下，两种电极都获得了很高的衰减率。铝电极和铁电极的浊度分别降低了64%和61%，化学需氧量分别降低了69%和72%。在8小时内监测电极的溶解动力学表明，减少电解时间和增加电流密度可以达到相似的效率水平。处理后的水经过部分处理，需要进一步的生物处理以达到排放标准或安全再利用。

{"title":"Comparative study of electrode material (aluminium and stainless steel) for treatment by electrocoagulation of Vinasse liquid from sugar beet industry","authors":"Samia Elbouatlaoui, Nadia Dkhireche, Iman Chaouki","doi":"10.1016/j.cdc.2025.101180","DOIUrl":"10.1016/j.cdc.2025.101180","url":null,"abstract":"<div><div>The treatment of industrial wastewater has seen significant advancements in technology. Among these industries, the molasses sector has become one of the most rapidly growing economic segments worldwide. The industrial waste generated, particularly vinasse, is rich in organic matter and exhibits pollution levels that far exceed acceptable discharge standards for surface waters. This study focuses on treating vinasse using the electrocoagulation technique, employing aluminum and iron electrodes. Current densities of 0.01, 0.025, and 0.05 A/cm² were applied to assess their efficiency in treating vinasse effluent. Operating parameters such as pH, conductivity, and electrode dissolution kinetics were monitored. High abatement rates were achieved at 0.05 A/cm² for both electrode types. Turbidity was reduced with an efficiency of 64 % for the aluminum electrode and 61 % for the iron electrode, while the chemical oxygen demand was decreased by 69 % and 72 %, respectively. Monitoring the dissolution kinetics of the electrodes over 8 h demonstrated that similar efficiency levels could be achieved with reduced electrolysis time and increased current density. The treated water was partially treated and requires further biological treatment to meet discharge standards or for safe reuse.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101180"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143356","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

Amodiaquine sequestration using cocoa pod based activated carbon 利用可可豆荚为基础的活性炭对阿莫地喹进行固存

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2024.101178

Ayanfejesu Heritage Odebunmi , Misbaudeen Abdul-Hammed , Olugbenga Solomon Bello

Cocoa pod-activated carbon (CPAC) was used as adsorbent for the removal of amodiaquine from aqueous solution in this study. Orthophosphoric acid (H₃PO₄) was used to modify the raw cocoa pod (RCP) to enhance its adsorptive properties. It was observed that the adsorption data was best described by the Langmuir isotherm having a q_m value of 321.33 mgg^-1. Pseudo Second Order (PSO) best fitted the adsorption data with R² tending towards 1, with a low SSE value and high agreement between q_{e, cal} and q_{e, exp} values. Thermodynamic study gave negative value of ΔG^o, positive value of ΔH^o and E_a value which is greater than 80 kJ mol⁻¹ , this confirms that the interaction is chemisorption in nature. Cost analysis shows that CPAC was about eight times cheaper than the commercial activated carbon (CAC). CPAC is a viable and affordable option for AMO removal from the wastewater

采用可可豆荚活性炭（CPAC）作为吸附剂，对水中的阿莫地喹进行了脱除。采用正磷酸（H3PO4）对原料可可豆荚（RCP）进行改性，提高其吸附性能。Langmuir等温线的qm值为321.33 mg -1，可以很好地描述吸附数据。伪二阶法（PSO）拟合效果较好，R2趋于1，SSE值较低，qe、cal和qe、exp值吻合度较高。热力学研究给出了负值ΔGo，正值ΔHo和大于80 kJ mol−1的Ea值，这证实了相互作用本质上是化学吸附。成本分析表明，CPAC比商用活性炭（CAC）便宜约8倍。CPAC是去除废水中AMO的可行且经济实惠的选择

引用次数: 0

Crystal structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one: A combined experimental and theoretical study 3-甲基-2,6-二苯基-1-（2-硫氰酸乙酰基）胡椒碱-4- 1晶体结构的实验与理论结合研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-28 DOI: 10.1016/j.cdc.2025.101183

Karthiga A． R , Divyabharathi S , Reshwen Shalo R , Rajeswari K , Vidhyasagar T

The structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one (3) was elucidated through single-crystal X-ray diffraction, revealing a distorted boat conformation of the piperidine ring. Phenyl and methyl groups occupy equatorial positions, with another phenyl group positioned axially. Molecular packing is stabilized by C–H⋯N, C–H⋯O and C–H⋯π interactions. DFT optimization at the B3LYP/6–311++G(d, p) level showed excellent agreement with experimental geometry, validating the model. HOMO-LUMO analysis revealed the electronic properties, while Mulliken charge and MEP identified reactivity and binding sites. Hirshfeld surface analysis quantified intermolecular interactions, highlighting H⋯H contacts (41.8 %), with energy framework analysis emphasizing dispersion forces. Docking studies with 3ERT protein demonstrated favorable interactions, supporting its anticancer potential. ADME predictions confirmed a suitable pharmacokinetic profile, underscoring its drug development potential. This study integrates crystallographic, computational, and biological evaluations showcasing the structural and therapeutic significance of the compound.

通过单晶x射线衍射对3-甲基-2,6-二苯基-1-（2-硫氰酸乙酰基）哌啶-4- 1(3)的结构进行了解析，发现哌啶环呈扭曲的船形构象。苯基和甲基占据赤道位置，另一个苯基在轴向位置。分子堆积由C-H⋯N、C-H⋯O和C-H⋯π相互作用稳定。B3LYP/ 6-311 ++G（d, p）水平的DFT优化结果与实验几何形状吻合良好，验证了模型的正确性。HOMO-LUMO分析揭示了电子性质，Mulliken电荷和MEP分析确定了反应性和结合位点。Hirshfeld表面分析量化了分子间的相互作用，突出了H⋯H接触（41.8%），能量框架分析强调了色散力。与3ERT蛋白的对接研究显示了良好的相互作用，支持其抗癌潜力。ADME预测证实了合适的药代动力学特征，强调了其药物开发潜力。本研究综合了晶体学、计算学和生物学评价，展示了该化合物的结构和治疗意义。

{"title":"Crystal structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one: A combined experimental and theoretical study","authors":"Karthiga A． R , Divyabharathi S , Reshwen Shalo R , Rajeswari K , Vidhyasagar T","doi":"10.1016/j.cdc.2025.101183","DOIUrl":"10.1016/j.cdc.2025.101183","url":null,"abstract":"<div><div>The structure of 3-methyl-2,6-diphenyl-1-(2-thiocyanatoacetyl)piperidin-4-one <strong>(3)</strong> was elucidated through single-crystal X-ray diffraction, revealing a distorted boat conformation of the piperidine ring. Phenyl and methyl groups occupy equatorial positions, with another phenyl group positioned axially. Molecular packing is stabilized by C–H⋯N, C–H⋯O and C–H⋯π interactions. DFT optimization at the B3LYP/6–311++G(d, p) level showed excellent agreement with experimental geometry, validating the model. HOMO-LUMO analysis revealed the electronic properties, while Mulliken charge and MEP identified reactivity and binding sites. Hirshfeld surface analysis quantified intermolecular interactions, highlighting H⋯H contacts (41.8 %), with energy framework analysis emphasizing dispersion forces. Docking studies with <em>3ERT</em> protein demonstrated favorable interactions, supporting its anticancer potential. ADME predictions confirmed a suitable pharmacokinetic profile, underscoring its drug development potential. This study integrates crystallographic, computational, and biological evaluations showcasing the structural and therapeutic significance of the compound.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101183"},"PeriodicalIF":2.218,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097208","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

New 1,2,3-Benzotriazole-based thiourea analogues: Synthesis, alpha-glucosidase, urease activities and molecular docking study 新的1,2,3-苯并三唑基硫脲类似物：合成、α -葡萄糖苷酶、脲酶活性及分子对接研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-28 DOI: 10.1016/j.cdc.2025.101185

Urooba Khan , Shawkat Hayat , Muhammad Nabi , Hayat Ullah , Ali Umar , Muhammad Saleem Khan , Fazal Rahim , Muhammad Azam Khan , Rashid Iqbal , Farzana Gul , Muhammed Perviaz

-Benzotriazole-based thiourea analogues (1–13) were synthesized, characterized through different techniques such as ¹H-NMR, ¹³C-NMR, and HREI-MS, and evaluated against alpha-glucosidase and urease enzymes. All synthesized analogues exhibited variable inhibitory potential, with IC₅₀ values ranging from 2.30 ± 0.10 to 19.40 ± 0.20 µM (against α-glucosidase) as compared to standard drug acarbose (IC₅₀ = 12.30 ± 1.10 µM) and 8.50 ± 0.30 to 27.60 ± 0.40 µM (against urease) as compared to standard drug thiourea (IC₅₀ = 19.20 ± 0.21 µM). In case of α-glucosidase, analogues 12 (IC₅₀ = 2.30 ± 0.10 µM) exhibited many times better activity than standard drug acarbose, while in case of urease, compounds 7 (IC₅₀ = 8.50 ± 0.30 µM) showed many times better activity than standard drug thiourea. Analogue 13 showed the least activity in both cases. We performed molecular docking studies to demonstrate the binding interaction of the most active scaffolds with the enzyme's active site. All compounds were verified for cytotoxicity against the 3T3 mouse fibroblast cell line and detected as non-toxic.

合成了基于苯并三唑的硫脲类似物（1-13），通过1H-NMR、13C-NMR和HREI-MS等不同技术对其进行了表征，并对α -葡萄糖苷酶和脲酶进行了评价。所有合成的类似物均表现出不同的抑制电位，与标准药物阿卡波糖（IC50 = 12.30±1.10µM）相比，对α-葡萄糖苷酶的IC50值为2.30±0.10 ~ 19.40±0.20µM；与标准药物硫脲（IC50 = 19.20±0.21µM）相比，对脲酶的IC50值为8.50±0.30 ~ 27.60±0.40µM。在α-葡萄糖苷酶方面，类似物12 （IC50 = 2.30±0.10µM）的活性比标准药物阿卡波糖高数倍；在脲酶方面，类似物7 （IC50 = 8.50±0.30µM）的活性比标准药物硫脲高数倍。模拟物13在两种情况下都显示出最少的活性。我们进行了分子对接研究，以证明最活跃的支架与酶的活性位点的结合相互作用。所有化合物均对3T3小鼠成纤维细胞系具有细胞毒性，检测为无毒。

{"title":"New 1,2,3-Benzotriazole-based thiourea analogues: Synthesis, alpha-glucosidase, urease activities and molecular docking study","authors":"Urooba Khan , Shawkat Hayat , Muhammad Nabi , Hayat Ullah , Ali Umar , Muhammad Saleem Khan , Fazal Rahim , Muhammad Azam Khan , Rashid Iqbal , Farzana Gul , Muhammed Perviaz","doi":"10.1016/j.cdc.2025.101185","DOIUrl":"10.1016/j.cdc.2025.101185","url":null,"abstract":"<div><div>-Benzotriazole-based thiourea analogues (<strong>1–13</strong>) were synthesized, characterized through different techniques such as <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and HREI-MS, and evaluated against alpha-glucosidase and urease enzymes. All synthesized analogues exhibited variable inhibitory potential, with IC<sub>50</sub> values ranging from 2.30 ± 0.10 to 19.40 ± 0.20 µM (against α-glucosidase) as compared to standard drug acarbose (IC<sub>50</sub> = 12.30 ± 1.10 µM) and 8.50 ± 0.30 to 27.60 ± 0.40 µM (against urease) as compared to standard drug thiourea (IC<sub>50</sub> = 19.20 ± 0.21 µM). In case of α-glucosidase, analogues <strong>12</strong> (IC<sub>50</sub> = 2.30 ± 0.10 µM) exhibited many times better activity than standard drug acarbose, while in case of urease, compounds <strong>7</strong> (IC<sub>50</sub> = 8.50 ± 0.30 µM) showed many times better activity than standard drug thiourea. Analogue <strong>13</strong> showed the least activity in both cases. We performed molecular docking studies to demonstrate the binding interaction of the most active scaffolds with the enzyme's active site. All compounds were verified for cytotoxicity against the 3T3 mouse fibroblast cell line and detected as non-toxic.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101185"},"PeriodicalIF":2.218,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097211","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, crystal structure and evaluation of the cytotoxic, antimicrobial activity of some S- and N-derivatives of 5-phenyl-1,2,4-triazole-2,4-dihydro-3-thione 5-苯基-1,2,4-三唑-2,4-二氢-3-硫酮的一些S-和n -衍生物的合成、晶体结构及细胞毒性和抗菌活性评价

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-19 DOI: 10.1016/j.cdc.2025.101182

Abdukhakim Ziyaev , Sobirdjan Sasmakov , Rasul Okmanov , Utkir Makhmudov , Turdibek Toshmurodov , Мavluda Ziyaeva , Nigora Tosheva , Shakhnoz Azimova

In this work, we report the synthesis of several S- and N-derivatives of 5-phenyl-1,2,4-triazole-2,4-dihydro-3-thione (3–6). Methods for the preparation of these compounds were based on the alkylation and aminomethylation reactions of triazolethione (2). The target products were obtained in high (85–98%) yield. The structures of the synthesized compounds were confirmed by IR, ¹H and ¹³C NMR spectroscopy, mass spectrometry, and selective X-ray diffraction analysis. All compounds were tested in vitro against four human cancer cells (HeLa, HBL-100, HEp-2, CCRF-CEM), gram-positive (Staphylococcus aureus, Bacillus subtilis) and gram-negative bacteria (Escherichia coli, Pseudomonas aeruginosa), as well as the opportunistic fungus Candida albicans.

在这项工作中，我们报道了几种5-苯基-1,2,4-三唑-2,4-二氢-3-硫酮的S-和n -衍生物的合成（3-6）。这些化合物的制备方法是基于三唑硫酮(2)的烷基化和胺甲基化反应。目标产物的收率高（85-98%）。通过IR、1H、13C NMR、质谱、选择性x射线衍射等方法对合成化合物的结构进行了确证。所有化合物在体外对四种人类癌细胞（HeLa, HBL-100, HEp-2, CCRF-CEM），革兰氏阳性（金黄色葡萄球菌，枯草芽孢杆菌）和革兰氏阴性细菌（大肠杆菌，铜绿假单胞菌）以及机会性真菌白色念珠菌进行了测试。

引用次数: 0

Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment 喹啉-8-醇化合物衍生物在摩尔盐酸环境中抑制c -钢腐蚀能力的理论和实验研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-01-07 DOI: 10.1016/j.cdc.2025.101181

N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk

In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10⁻³M and a T of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.

本文采用电化学、扫描电子显微镜（SEM-EDS）和紫外可见分光光度法（UV-Vis）研究了5-(（2-（4-硝基苯基）-4,5-二苯基- 1h -咪唑-1-基）甲基喹啉-8-醇（NDIQ）作为碳钢（C/钢）在1.0 M盐酸中的缓蚀效果。在浓度为1 × 10−3M、温度为303 K时，NDIQ的缓蚀效率最高，达到97.4%。极化曲线分析（PCA）结果表明，NDIQ为混合型缓蚀剂。此外，利用密度泛函理论和分子动力学模拟（DFT-MD）模拟了分子在C/钢表面的吸附。基于量子化学和分子动力学模拟的理论研究证实了喹啉-8-醇在金属样品上的显著吸附。

{"title":"Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment","authors":"N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk","doi":"10.1016/j.cdc.2025.101181","DOIUrl":"10.1016/j.cdc.2025.101181","url":null,"abstract":"<div><div>In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10<sup>−3</sup>M and a <em>T</em> of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"56 ","pages":"Article 101181"},"PeriodicalIF":2.218,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143097210","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

Preparation and application of sodium alginate-chitosan hydrogel polyelectrolyte complex adsorbent for treatment of oil spillage 海藻酸钠-壳聚糖水凝胶聚电解质复合吸附剂的制备及其在石油泄漏处理中的应用

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2024-12-01 DOI: 10.1016/j.cdc.2024.101174

Muhammad Baba Saje , Taofik Olatunde Uthman , Serdar Surgun

Crude oil extraction is often associated with spillage leading to environmental pollution. The present study investigates the application of sodium alginate chitosan hydrogel polyelectrolyte complex adsorbent in the treatment of crude oil-polluted water. Chitosan was mixed with sodium alginate in nine ratios (1:9 to 9:1), and examined based on pH and concentration of pollution, in relation to the proportion of hydrogel-polyelectrolyte adsorbent. The efficiency of the preparation was evaluated using batch adsorption isotherm. X-ray diffraction and scanning electron microscopy of the hydrogel were carried out to evaluate the impact of surface area on adsorption. The results obtained revealed that adsorption was significantly affected by pH, adsorbent ratio and crude oil concentration. Specifically, there was a decline in adsorption as pH increased. Higher ratio of chitosan to sodium alginate also resulted in less crude oil adsorption. Overall, the study revealed the adsorption potential of SACHPC adsorbent in remediating crude oil pollution.

原油开采经常与泄漏有关，导致环境污染。研究了海藻酸钠壳聚糖水凝胶聚电解质复合吸附剂在原油污染水处理中的应用。将壳聚糖与海藻酸钠按1:9 ~ 9:1的比例混合，考察了pH值和污染浓度与水凝胶-聚电解质吸附剂比例的关系。采用间歇吸附等温线法评价了制备的效率。对水凝胶进行了x射线衍射和扫描电镜分析，评价了表面积对吸附的影响。结果表明，pH、吸附剂比和原油浓度对吸附效果有显著影响。具体来说，随着pH值的增加，吸附量下降。壳聚糖与海藻酸钠的比例越高，对原油的吸附也越少。综上所述，本研究揭示了SACHPC吸附剂在原油污染修复中的吸附潜力。

引用次数: 0

首页上一页

下一页尾页

类型

全部化学•材料生命科学医学物理工程技术环境•农林材料科学地球科学法学管理学化学环境科学与生态学计算机科学教育学经济学农林科学人文科学生物学数学物理与天体物理心理学综合性期刊其他工业工程理学历史学农学文学信息工程

数据库

全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley

期刊

Chemical Data Collections

全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.

﹀