Chemical Data Collections最新文献

A curated dataset of thermal stability measurements for atomic layer deposition precursor compounds 原子层沉积前驱体化合物的热稳定性测量数据集

IF 2.7

Chemical Data Collections Pub Date : 2026-06-01 Epub Date: 2026-05-26 DOI: 10.1016/j.cdc.2026.101241

Tae Hun Kwak , Kyungjun Kang

{"title":"A curated dataset of thermal stability measurements for atomic layer deposition precursor compounds","authors":"Tae Hun Kwak , Kyungjun Kang","doi":"10.1016/j.cdc.2026.101241","DOIUrl":"10.1016/j.cdc.2026.101241","url":null,"abstract":"<div><div>Atomic layer deposition (ALD) is a critical thin film technology, yet thermal stability data for ALD precursors are scattered across peer-reviewed literature, safety data sheets, and public databases with inconsistent formats. We present a curated dataset compiled by screening approximately 2,000 publications, comprising 1,117 records for ALD precursor compounds, of which 719 (64.4%) include thermal stability measurements, covering 939 unique molecular structures and over 50 elements. Each record is annotated with a canonical SMILES string, source provenance, temperature type, application status classification, ligand class, and data quality flags. A systematic curation workflow identified self-accelerating decomposition temperature contamination (75 entries), extreme outliers (6 entries), and conflicting duplicate measurements (21 groups). The cleaned subset contains 566 validated entries. All data files are deposited in a public repository under CC BY 4.0 license. Descriptive statistics characterize the dataset composition across metal groups and ligand classes, while a baseline predictive model confirms that measurement heterogeneity dominates over structure–property relationships.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"63 ","pages":"Article 101241"},"PeriodicalIF":2.7,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167769","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

Design, Synthesis and Anticancer Evaluation of amide derivatives of oxazole-pyridine linked quinazolines 恶唑-吡啶连接喹唑啉酰胺类衍生物的设计、合成及抗癌评价

IF 2.7

Chemical Data Collections Pub Date : 2026-06-01 Epub Date: 2026-05-16 DOI: 10.1016/j.cdc.2026.101240

Sai Kumar Perla , I Pugazhenthi , Laxminarayana Eppakayala

引用次数: 0

A new quaternary sulfide semiconductor β-EuLuAgS3 with a photovoltaic-relevant band gap 具有光电相关带隙的新型季硫半导体β-EuLuAgS3

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-02-22 DOI: 10.1016/j.cdc.2026.101233

Anna V. Ruseikina , Leonid A. Solovyov , Svetlana S. Volkova , Ruslan Zh. Kasseinov , Damir A. Safin

{"title":"A new quaternary sulfide semiconductor β-EuLuAgS3 with a photovoltaic-relevant band gap","authors":"Anna V. Ruseikina , Leonid A. Solovyov , Svetlana S. Volkova , Ruslan Zh. Kasseinov , Damir A. Safin","doi":"10.1016/j.cdc.2026.101233","DOIUrl":"10.1016/j.cdc.2026.101233","url":null,"abstract":"<div><div>We report the first successful synthesis and characterization of a new polycrystalline compound, namely quaternary sulfide <em>β</em>-EuLuAgS<sub>3</sub>. The synthesis was carried out from stoichiometric mixtures of EuS, Lu<sub>2</sub>S<sub>3</sub>, Ag and S in a sealed ampoule at 1170 K. Compound <em>β</em>-EuLuAgS<sub>3</sub> crystallizes in trigonal space group <em>R</em><span><math><mover><mn>3</mn><mo>¯</mo></mover></math></span><em>m</em> with the unit cell parameters of <em>a</em> = 3.9784(7) Å and <em>c</em> = 9.985(2) Å. The crystal structure of the title compound exhibits a 3D framework of edge-sharing (Eu/Lu/Ag)S<sub>6</sub> octahedra, where the metal cations Eu<sup>2+</sup>/Lu<sup>3+</sup>/Ag<sup>+</sup> statistically occupy a single crystallographic site. Electronic structure studies confirmed the semiconducting nature of the material, with a band gap of 1.64 eV for direct and 1.18 eV for indirect transitions. Raman spectroscopy revealed characteristic vibrational modes between 150 and 500 cm<sup>–1</sup>, confirming the formation of a structurally ordered quaternary sulfide and providing a phononic fingerprint for the compound.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101233"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147385047","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

ZnO thin films deposited by a custom-built AACVD system: Influence of deposition parameters on morphological and structural properties 定制AACVD系统沉积ZnO薄膜：沉积参数对形貌和结构性能的影响

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-01-15 DOI: 10.1016/j.cdc.2026.101225

Paras Sahu , Syed Mohd Hussain , Md Sadullah , Kunal Ghosh

引用次数: 0

Thiadiazole-linked Schiff bases as promising a-glucosidase and a-amylase inhibitors: synthesis, molecular docking and ADME analysis 噻二唑连接的希夫碱作为有前途的a-葡萄糖苷酶和a-淀粉酶抑制剂：合成、分子对接和ADME分析

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-01-14 DOI: 10.1016/j.cdc.2026.101223

Misbah , Shawkat Hayat , Hayat Ullah , Fazal Rahim , Fazal Suhrab Gul , Abdur Rab , Naveed Iqbal , Muhammad Taha , Muhammad Sajid , Mahmoud A. Abdelaziz

{"title":"Thiadiazole-linked Schiff bases as promising a-glucosidase and a-amylase inhibitors: synthesis, molecular docking and ADME analysis","authors":"Misbah , Shawkat Hayat , Hayat Ullah , Fazal Rahim , Fazal Suhrab Gul , Abdur Rab , Naveed Iqbal , Muhammad Taha , Muhammad Sajid , Mahmoud A. Abdelaziz","doi":"10.1016/j.cdc.2026.101223","DOIUrl":"10.1016/j.cdc.2026.101223","url":null,"abstract":"<div><div>Type 2 diabetes mellitus is a prevalent metabolic disorder characterized by chronic hyperglycemia resulting from impaired insulin secretion or action. Inhibition of α-amylase and α-glucosidase is a widely accepted approach for controlling postprandial glucose levels. In this study, a series of 1,3,4-thiadiazole-based Schiff base derivatives (<strong>1–15</strong>) was synthesized and structurally characterized using NMR and HR-EIMS techniques. All compounds were evaluated <em>in vitro</em> for their inhibitory activity against α-glucosidase and α-amylase, with IC₅₀ values ranging from 28.60 ± 0.30 to 66.70 ± 0.50 µM and 6.60 ± 0.30 to 30.50 ± 0.30 µM, respectively. Compound 2 exhibited the highest potency against both enzymes, surpassing the standard drug, acarbose. Molecular docking supported the experimental data, revealing strong interactions with essential active-site residues. Additionally, ADMET analysis confirmed favorable drug-likeness and safety profiles. These findings suggest that thiadiazole-based Schiff bases are promising candidates for the development of safer and more effective antidiabetic therapies.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101223"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025583","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, Hirshfeld surface, molecular docking and HOMO-LUMO energy levels of (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)-3-methoxybenzohydrazide (E)- n '-（3,5-二氯-2-羟基苄基）-3-甲氧基苯并肼的合成、晶体结构、Hirshfeld表面、分子对接和HOMO-LUMO能级

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-02-05 DOI: 10.1016/j.cdc.2026.101228

G. Kiruthiga , P. Sivajeyanthi , K. Balasubramani , R. Srinivasan , K. Thanikasalam

{"title":"Synthesis, crystal structure, Hirshfeld surface, molecular docking and HOMO-LUMO energy levels of (E)-N'-(3,5-dichloro-2-hydroxybenzylidene)-3-methoxybenzohydrazide","authors":"G. Kiruthiga , P. Sivajeyanthi , K. Balasubramani , R. Srinivasan , K. Thanikasalam","doi":"10.1016/j.cdc.2026.101228","DOIUrl":"10.1016/j.cdc.2026.101228","url":null,"abstract":"<div><div>The title Schiff base compound (<em>E</em>)-<em>N'</em>-(3,5-dichloro-2-hydroxybenzylidene)-3-methoxybenzohydrazide (DCHBMBH) crystal was grown by slow evaporation method. The title compound was characterized by single crystal X-ray diffraction, Hirshfeld surface analysis, FT-IR, <sup>1</sup>H NMR and Frontier molecular orbital analysis. The crystal belongs to triclinic system with P-1 space group. The crystal structure is stabilized by N−H∙∙∙O, O−H∙∙∙O and C−H∙∙∙O hydrogen bonding interactions. Hirshfeld surface and fingerprint plot analyses were employed to investigate the intermolecular interactions within the crystal structures. The charge transfer interaction between donor and acceptor groups is revealed by the frontier molecular orbital energy gap. Molecular docking studies were carried out against bovine serum albumin (BSA) to investigate the interaction between DCHBMCH and the BSA macromolecule. There is a good agreement between theoretical and experimental values are demonstrated in this work.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101228"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170919","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

Potent cholinesterase inhibitors for alzheimer’s disease: synthesis, biological evaluation and computational analysis of novel oxadiazole analogues 有效的阿尔茨海默病胆碱酯酶抑制剂：新型恶二唑类似物的合成、生物学评价和计算分析

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-01-11 DOI: 10.1016/j.cdc.2026.101224

Aiman Bibi , Muhammad Shahid Nadeem , Bibi Nazia Murtaza , Saima Iftikhar , Imran Kazmi , Hayat Ullah , Shawkat Hayat , Khushi Muhammad , Shoaib Khan , Misbah Ullah Khan , Fazal Suhrab Gul , Fazal Rahim

{"title":"Potent cholinesterase inhibitors for alzheimer’s disease: synthesis, biological evaluation and computational analysis of novel oxadiazole analogues","authors":"Aiman Bibi , Muhammad Shahid Nadeem , Bibi Nazia Murtaza , Saima Iftikhar , Imran Kazmi , Hayat Ullah , Shawkat Hayat , Khushi Muhammad , Shoaib Khan , Misbah Ullah Khan , Fazal Suhrab Gul , Fazal Rahim","doi":"10.1016/j.cdc.2026.101224","DOIUrl":"10.1016/j.cdc.2026.101224","url":null,"abstract":"<div><div>The development of effective cholinesterase inhibitors remains a key therapeutic strategy for the management of neurodegenerative disorders such as Alzheimer’s disease. In this context, the present study aimed to design and synthesize structurally diverse oxadiazole-based analogues and evaluate their inhibitory potential against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). A series of substituted oxadiazole analogues (<strong>1–25</strong>) were synthesized and structurally characterized using ¹H<img>NMR, ¹³C<img>NMR, and HREI-MS techniques. The synthesized compounds were screened for their inhibitory activity against AChE and BuChE, exhibiting IC₅₀ values ranging from 14.11 ± 0.35 to 37.55 ± 0.14 µM for AChE and 17.15 ± 1.35 to 46.08 ± 0.43 µM for BuChE. Among the tested series, analogue 21 displayed the most potent dual inhibitory activity against AChE and BuChE (IC₅₀ = 14.11 ± 0.35 and 17.15 ± 1.35 µM, respectively). In contrast, analogue 25 showed the weakest inhibition, likely due to steric hindrance caused by the presence of a bulky benzyloxybenzene substituent. Furthermore, molecular docking studies were performed to elucidate the binding interactions of the most active analogues within the active sites of the target enzymes, providing structural insights that support the experimental findings.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101224"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145996241","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

Design, synthesis, and biological evaluation of novel benzhydrazide derivatives: Antibacterial, antioxidant and docking studies 新型苯并肼衍生物的设计、合成和生物学评价：抗菌、抗氧化和对接研究

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-01-24 DOI: 10.1016/j.cdc.2026.101227

G. Venkatesh , Khayala Mammadova , Alvina Sadigova , S. Balasubramaniyan , A. Manikandan , M. Santhamoorthy , D. Shanmugapriya , P. Vennila

{"title":"Design, synthesis, and biological evaluation of novel benzhydrazide derivatives: Antibacterial, antioxidant and docking studies","authors":"G. Venkatesh , Khayala Mammadova , Alvina Sadigova , S. Balasubramaniyan , A. Manikandan , M. Santhamoorthy , D. Shanmugapriya , P. Vennila","doi":"10.1016/j.cdc.2026.101227","DOIUrl":"10.1016/j.cdc.2026.101227","url":null,"abstract":"<div><div>The present study synthesized and analyzed two novel benzhydrazide derivatives, (E)-N'-(4-(1H-imidazol-1-yl)benzylidene)-4-hydroxybenzohydrazide (HIB) and (E)-4-hydroxy-N'-(4-(2-morpholinoethoxy)benzylidene)benzohydrazide (HMB), and their structures were characterized using NMR, FT-IR, Fluorescence, and UV-Vis spectroscopy. The NMR spectra, electronic properties, vibrational frequencies, and molecular geometries of the synthesized compounds were examined using DFT/B3LYP/6-31G(d,p) level and discussed their physical properties. Additionally, the compounds were tested against both positive and negative bacteria, and they demonstrated significant antibacterial activity. Antioxidant activity was assessed using the DPPH radical scavenging assay, demonstrating a dose-dependent response in both compounds, with HMB again exhibiting enhanced activity due to the presence of the morpholinoethoxy moiety. The anticancer activity was evaluated <em>in vitro</em> against HepG2 (liver) and A549 (lung) human cancer cell lines. The HMB and HIB compounds were subjected to molecular docking studies against the Penicillin-Binding Proteins (PBPs) of <em>S. aureus</em> and <em>E. coli</em>, aiming to assess their potential as antibacterial agents.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101227"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170918","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

Design, synthesis and biological evaluation of 1,2,3-Triazole ring incorporated (1,3,4-thiadiazol-2-yl)pyrimidin-5-yl)-3-(4-nitrophenyl)-1,2,4-thiadiazole derivatives as anticancer agents 1,2,3-三唑环含（1,3,4-噻二唑-2-基）嘧啶-5-基)-3-（4-硝基苯）-1,2,4-噻二唑抗癌衍生物的设计、合成及生物学评价

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-02-16 DOI: 10.1016/j.cdc.2026.101232

Batta Kondala Rao , Reddymasu Sreenivasulu , Somaiah Nalla , Kiranmayi Peddi

{"title":"Design, synthesis and biological evaluation of 1,2,3-Triazole ring incorporated (1,3,4-thiadiazol-2-yl)pyrimidin-5-yl)-3-(4-nitrophenyl)-1,2,4-thiadiazole derivatives as anticancer agents","authors":"Batta Kondala Rao , Reddymasu Sreenivasulu , Somaiah Nalla , Kiranmayi Peddi","doi":"10.1016/j.cdc.2026.101232","DOIUrl":"10.1016/j.cdc.2026.101232","url":null,"abstract":"<div><div>A new library of 1,2,3-triazole ring incorporated (1,3,4-thiadiazol-2-yl)pyrimidin-5-yl)-3-(4-nitrophenyl)-1,2,4-thiadiazole (<strong>11a-j</strong>) have been designed and synthesized. Further, the anticancer activity of the newly synthesized compounds <strong>11a-j</strong> is screened against a panel of four type’s human cancer cell lines such as PC3 (human prostate cancer), A549 (human lung cancer), MCF-7 (human breast cancer) and A2780 (human ovarian cancer) by employing the MTT method. The achieved outcomes were incorporated in <strong>Table 1</strong>, and were compared with etoposide as positive control. Almost all the tested derivatives displayed noticeable activity as etoposide. Among all, six compounds <strong>11a, 11b, 11<em>g</em>, 11h, 11i</strong> and <strong>11j</strong> displayed remarkable activity than positive control. Mainly, one compound <strong>11a</strong> showed superior activity against PC3, A549, MCF-7 and A280 cell lines with IC<sub>50</sub> values of 0.04±0.0087 µM; 0.06±0.0069 µM; 0.02±0.0054 µM & 0.22±0.0048 µM respectively.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101232"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147385046","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, biological evaluation, and molecular docking studies of aryl 1,3,4-oxadiazole–quinazoline derivatives as anticancer agents 芳基1,3,4-恶二唑-喹唑啉抗癌衍生物的合成、生物学评价及分子对接研究

IF 2.7

Chemical Data Collections Pub Date : 2026-03-01 Epub Date: 2026-01-14 DOI: 10.1016/j.cdc.2026.101226

Umeshwar Reddy Yenna , Marri Pradeep kumar , Maheshwar Kundarapu , Vishweshwar Punna , Rajashekar Reddy Nimmareddy

{"title":"Synthesis, biological evaluation, and molecular docking studies of aryl 1,3,4-oxadiazole–quinazoline derivatives as anticancer agents","authors":"Umeshwar Reddy Yenna , Marri Pradeep kumar , Maheshwar Kundarapu , Vishweshwar Punna , Rajashekar Reddy Nimmareddy","doi":"10.1016/j.cdc.2026.101226","DOIUrl":"10.1016/j.cdc.2026.101226","url":null,"abstract":"<div><div>A new series of aryl 1,3,4-oxadiazole–quinazoline hybrids (<strong>10a–j</strong>) was designed, synthesized, and evaluated for anticancer activity. The target compounds were prepared through a sequential amination, Suzuki coupling, oxadiazole ring construction, and final cross-coupling strategy, and their structures were confirmed by NMR, HRMS, and IR spectroscopy. The synthesized compounds were screened for <em>in vitro</em> cytotoxicity against four human cancer cell lines—MCF-7 (breast), A549 (lung), Colo-205 (colon), and A2780 (ovarian)—using the MTT assay, with etoposide as the reference drug. Compounds <strong>10a, 10b, 10c</strong> and <strong>10d</strong> exhibited significant anticancer activity. In particular, compound <strong>10a</strong>, bearing a 3,4,5-trimethoxyphenyl moiety, demonstrated the most promising anticancer activity MCF-7, A549, Colo-205 and A2780 cell lines with IC<sub>50</sub> values of 0.21 ± 0.042 µM, 0.03 ± 0.0085 µM, 0.13 ± 0.077 µM, and 0.48 ± 0.069 µM respectively. Further, Molecular docking studies against HDAC2 supported the biological results by revealing favorable binding interactions. These findings suggest that aryl 1,3,4-oxadiazole–quinazoline hybrids represent promising leads for further anticancer drug development.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"62 ","pages":"Article 101226"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146025568","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