Chemical Data Collections最新文献_第5页

Hydrophobicity assessment of substituted imidazoles: Experimental log P values retrieved by high performance liquid chromatography 取代咪唑的疏水性评估：用高效液相色谱法检索实验对数P值

IF 2.218

Chemical Data Collections Pub Date : 2025-06-01 Epub Date: 2025-05-26 DOI: 10.1016/j.cdc.2025.101191

María P. Elizalde-González, María R.G. Guevara-Villa, Emanuel Martínez-Peña, Alberto Quecholac-Rosales, Erick Ramírez

{"title":"Hydrophobicity assessment of substituted imidazoles: Experimental log P values retrieved by high performance liquid chromatography","authors":"María P. Elizalde-González, María R.G. Guevara-Villa, Emanuel Martínez-Peña, Alberto Quecholac-Rosales, Erick Ramírez","doi":"10.1016/j.cdc.2025.101191","DOIUrl":"10.1016/j.cdc.2025.101191","url":null,"abstract":"<div><div>Imidazole derivatives are a wide group of organic compounds with applications in chemistry, medicine, biology, and material science. The physicochemical properties of these compounds have been reported in databases and literature; however, data of the important hydrophobicity descriptor log <em>P</em> are limited. The water solubility of imidazoles used as ligands is critical in the design of materials for ambient and electronic applications. In this study, the related descriptor log <em>k<sub>w,exper</sub></em> was obtained from reverse-phase high performance liquid chromatography (RP-HPLC) for a variety of alkyl and phenyl imidazoles and is supplied with the data article. Comparison with the calculated values of log <em>P<sub>pred</sub></em> and log <em>k<sub>w,pred</sub></em> from different sources is presented. Experimental values present a good linear relationship with log <em>P<sub>pred,</sub></em> and differences between isomers are clear in cases where software yields the same value.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"57 ","pages":"Article 101191"},"PeriodicalIF":2.218,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144203815","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 : 2025-06-01 Epub 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

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 : 2025-06-01 Epub 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":"2025-06-01","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

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 : 2025-06-01 Epub 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

Synthesis and Biological Evaluation of 1,3,4-oxadiazole ring incorporated (pyrimidin-5-yl)indolizine as Anticancer Agents 1,3,4-恶二唑环结合（嘧啶-5-基）吲哚嗪抗癌剂的合成及生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2025-06-01 Epub Date: 2025-05-16 DOI: 10.1016/j.cdc.2025.101190

V.Naveen Kumar , Muralasetti Nookaraju , Kumara Swamy Jella , Somaiah Nalla

引用次数: 0

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 : 2025-06-01 Epub 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":"2025-06-01","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

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

Chemical Data Collections Pub Date : 2025-03-01 Epub 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

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

Chemical Data Collections Pub Date : 2025-03-01 Epub Date: 2025-01-28 DOI: 10.1016/j.cdc.2025.101183

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

{"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":"2025-03-01","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

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 : 2025-03-01 Epub 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":"2025-03-01","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

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

Chemical Data Collections Pub Date : 2025-03-01 Epub 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

{"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":"2025-03-01","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