Chemical Data Collections最新文献

Synthesis, biological and computational analysis of indazole derivatives as alpha-glucosidase and alpha-amylase agents 吲哚唑衍生物作为葡萄糖苷酶和淀粉酶制剂的合成、生物学和计算分析

IF 2.218

Chemical Data Collections Pub Date : 2025-04-17 DOI: 10.1016/j.cdc.2025.101189

Muzdalifa Murad , Hayat Ullah , Muhammad Sohail , Aleeza Imran , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Rashid Iqbal

{"title":"Synthesis, biological and computational analysis of indazole derivatives as alpha-glucosidase and alpha-amylase agents","authors":"Muzdalifa Murad , Hayat Ullah , Muhammad Sohail , Aleeza Imran , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Rashid Iqbal","doi":"10.1016/j.cdc.2025.101189","DOIUrl":"10.1016/j.cdc.2025.101189","url":null,"abstract":"<div><div>Indazole analogues (1–14) were synthesized, elucidated their structure by using various spectroscopic techniques like <em><sup>1</sup>HNMR, <sup>13</sup>CNMR and HREI-MS</em> and evaluated against α-glucosidase and α-amylase enzymes. <em>All derivatives demonstrated better</em> α-glucosidase and α-amylase inhibitory potential with IC<sub>50</sub> value ranging from <em>9.80 ± 0.60 to 47.20 ± 0.10</em> µM <strong>(</strong>against α-glucosidase) and 4.70 ± 0.40 to 4.70 ± 0.40 µM (against α-amylase) as compared with the standard drug acarbose (IC<sub>50</sub> = 38.45 ± 0.80 & 11.12 ± 0.15 µM<strong>,</strong> respectively)<strong>.</strong></div><div>In case of α-glucosidase analogues <strong>7</strong> (IC<sub>50</sub> = 9.80 ± 0.60 µM), while in case α-amylase analogue <strong>1</strong> (IC<sub>50</sub> = 14.70 ± 0.40µM) show most potent inhibitory potential. Furthermore, molecular docking studies were carried out for the binding interaction of the most potent molecule-<strong>7</strong>, with the enzyme’s active site is primarily influenced by the presence of the di‑chloro group. This group enhances the electron-withdrawing (EW) effect on the aromatic ring, which strengthens hydrophobic interactions in the case of glucosidase inhibition. On the other hand, molecule-<strong>1</strong>, which contains an electron-donating group (EDG), increases the overall electronic density, thereby facilitating stronger interactions with the enzyme’s active site in the case of amylase inhibition.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101189"},"PeriodicalIF":2.218,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874349","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

Antibacterial activity of encapsulated essential oil from Citrus aurantifolia peel into chicken eggshell-derived hydroxyapatite 鸡皮羟基磷灰石包封金桔皮精油的抑菌活性

IF 2.218

Chemical Data Collections Pub Date : 2025-04-09 DOI: 10.1016/j.cdc.2025.101188

Khodijah Maghfiroh , Is Fatimah , Habibi Hidayat , Matkli Dimas Astrianto Saputro , Suresh Sagadevan , Azlan Kamari

引用次数: 0

Methylparaben adsorption on calcined layered double hydroxides: Kinetics and isotherm modeling 对羟基苯甲酸甲酯在煅烧层状双氧水上的吸附：动力学和等温线模型

IF 2.218

Chemical Data Collections Pub Date : 2025-03-10 DOI: 10.1016/j.cdc.2025.101187

N'guadi Blaise Allou , Patrick Athéba , Jitu Saikia , Kidjoufol Abdoul-Aziz Soro , Aimé Serge Ello

{"title":"Methylparaben adsorption on calcined layered double hydroxides: Kinetics and isotherm modeling","authors":"N'guadi Blaise Allou , Patrick Athéba , Jitu Saikia , Kidjoufol Abdoul-Aziz Soro , Aimé Serge Ello","doi":"10.1016/j.cdc.2025.101187","DOIUrl":"10.1016/j.cdc.2025.101187","url":null,"abstract":"<div><div>This work aimed to study and model methylparaben (MPB) adsorption on calcined Mg/Al layered double hydroxides (LDH). After the precursor LDH synthesis followed by their calcination completed, adsorption tests were carried out by studying contact time, initial MPB concentration and temperature effects. Data collected from these tests were used to model MPB adsorption mechanism, both in terms of kinetics and isotherm, using several mathematical models. Although pseudo−first−order, Elovich and Bangham models presented acceptable correlation coefficient values, those of pseudo−second−order were much better, indicating that MPB adsorption process on calcined LDH did not follow interstitial diffusion. However, adsorption process would also be limited by extra−particle transport according to Boyd model. As for adsorption isotherm modeling, correlation coefficients comparison added to separation factor <span><math><msub><mi>R</mi><mi>L</mi></msub></math></span> (between 0 and 1) and adsorption intensity <span><math><mi>n</mi></math></span> (greater than 1) calculated values, it can be retain that Langmuir and Freundlich models indicated favorable adsorption. In addition, the maximum adsorption capacity obtained through Langmuir model was 52.63 mg g<sup>−1</sup>. Furthermore, from energy point of view, Temkin model would also be suitable to describe MPB adsorption phenomenon on calcined LDH. The latter indicates that adsorption process was exothermic.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101187"},"PeriodicalIF":2.218,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600615","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

NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand 十二烷基苯磺酸双齿配体衍生同感铁配合物的NBO、NLO和TD-DFT研究

IF 2.218

Chemical Data Collections Pub Date : 2025-03-06 DOI: 10.1016/j.cdc.2025.101186

Houari Brahim , Djebar Hadji , Zahia Zizi , Abdelkrim Guendouzi , Mostefa Boumediene

引用次数: 0

Synthesis and biological evaluation of aryl amide derivatives of pyridine-imidazo[1,2-a]pyrazine-oxazole as anticancer agents 吡啶-咪唑[1,2-a]吡嗪-恶唑芳基酰胺类抗癌药物的合成及生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2024.101176

Narendhar Reddy Vanam , Prakash Gadipelli , Jaya Shree Anireddy

引用次数: 0

An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes 钌（III）希夫碱配合物的杀菌、杀真菌、杀幼虫和分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2025.101179

Sindhu Yesodharan , Bini Babu Sujatha , Pooja Parvathy Rajan , Sujamol Mathunny Susamma , Athira Chempakam Janardhanan , Praveen Kumar , Selwin Joseyphus Raphael , Mohanan Kochukittan

{"title":"An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes","authors":"Sindhu Yesodharan , Bini Babu Sujatha , Pooja Parvathy Rajan , Sujamol Mathunny Susamma , Athira Chempakam Janardhanan , Praveen Kumar , Selwin Joseyphus Raphael , Mohanan Kochukittan","doi":"10.1016/j.cdc.2025.101179","DOIUrl":"10.1016/j.cdc.2025.101179","url":null,"abstract":"<div><div>This study presents the synthesis, molecular modelling, antibacterial, antifungal, larvicidal potential, and molecular docking studies of Ru(III) complexes derived from the Schiff bases, with six amino acids (glycine/α-alanine/phenylalanine/leucine/histidine/tryptophan) and 2‑hydroxy-1-naphthaldehyde. The chelation of the complexes has been explored using FT-IR, UV–Vis., and NMR spectral data. Furthermore, electrochemical, and magnetic studies favoured complexes' redox and coordination behaviour. The molar conductance values proved the non-electrolytic nature of the octahedral Ru(III) complexes. Comprehensive biological studies indicate that the Ru(III) complexes exhibit significant antibacterial activity against the gram-positive bacterium, <em>Staphylococcus aureus.</em> The complexes also exhibited enhanced larvicidal activity against <em>Culex quinquefasciatus</em> mosquito larvae. Correlation analysis of the larvicidal potentials has revealed the impact of the structural features on activity. The 3-D modelling of a few selected ligands and their complexes was also investigated. Molecular docking studies on the active site of different proteins also provided insights into the activities of the complexes. The results presented satisfactory -CDOCKER values for [Ru(III)-(NAA<em><sup>4</sup></em>)Cl(PPh<sub>3</sub>)<sub>2</sub>] and [Ru(III)-(NAA<em><sup>5</sup></em>)Cl(PPh<sub>3</sub>)<sub>2</sub>] suggesting a good binding affinity between the protein and the complexes.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"55 ","pages":"Article 101179"},"PeriodicalIF":2.218,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143143361","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

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

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

{"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

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

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

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

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

Kasaboina Kalyani Priya, Kavati Shireesha, Kumara Swamy Jella

{"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

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

Samia Elbouatlaoui, Nadia Dkhireche, Iman Chaouki

{"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