Chemical Data Collections最新文献

Potent α-glucosidase and α-amylase inhibitors for the treatment of diabetes mellitus: synthesis, in vitro and in silico studies of thiazole bearing sulfonamide derivatives 治疗糖尿病的有效α-葡萄糖苷酶和α-淀粉酶抑制剂：含噻唑类磺胺衍生物的合成、体外和硅内研究

IF 2.7

Chemical Data Collections Pub Date : 2025-07-28 DOI: 10.1016/j.cdc.2025.101200

Hayat Ullah , Shaheed Ullah , Misbah Ullah Khan , Fahad Khan , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Mahmoud A. Abdelaziz

{"title":"Potent α-glucosidase and α-amylase inhibitors for the treatment of diabetes mellitus: synthesis, in vitro and in silico studies of thiazole bearing sulfonamide derivatives","authors":"Hayat Ullah , Shaheed Ullah , Misbah Ullah Khan , Fahad Khan , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Mahmoud A. Abdelaziz","doi":"10.1016/j.cdc.2025.101200","DOIUrl":"10.1016/j.cdc.2025.101200","url":null,"abstract":"<div><div>A new series of thiazole-bearing benzenesulfonamide derivatives (<strong>1–14</strong>) were synthesized and evaluated for in vitro inhibitory activity against α-glucosidase and α-amylase enzymes. All compounds displayed significant inhibitory potential as compared to the standard drug, acarbose (IC<sub>50</sub> = 38.45 ± 0.80 and 11.12 ± 0.15 <em>µ</em>M, respectively). Compound <strong>7</strong> (3,4-dichlorophenyl derivative) showed the potent α-glucosidase inhibition (IC₅₀ = 11.80 ± 0.60 <em>µ</em>M), while compound <strong>1</strong> (2-methoxy derivative) was the most potent α-amylase inhibitor (IC₅₀ = 5.30 ± 0.20 <em>µ</em>M). Structure–activity relationship analyses revealed that chloro and nitro substituents, which are electron-withdrawing groups, enhanced inhibitory efficacy, particularly when positioned at specific locations on the aromatic ring. Molecular docking studies confirmed these findings, demonstrating strong interactions with key active site residues through hydrogen bonding and <em>π-π</em> stacking. These results highlight the potential of thiazole-sulfonamide hybrids as a promising lead for the development of effective dual α-glucosidase/α-amylase inhibitors for the treatment of diabetes mellitus.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"59 ","pages":"Article 101200"},"PeriodicalIF":2.7,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144749488","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

An efficient synthesis of hybrid heterocyclic–fatty acid derivatives of 2-(1, 3-dioxoisindolin-2-yl) ethyl ester, biological evaluation and their molecular docking studies 高效合成杂化杂环脂肪酸衍生物2-（1,3 -二氧辛吲哚-2-基）乙酯，进行生物学评价及其分子对接研究

IF 2.218

Chemical Data Collections Pub Date : 2025-07-16 DOI: 10.1016/j.cdc.2025.101196

Manohar Barla , Rajitha Nampally , Ampalam Venkata Snehalatha , Revanth Bathula , Kalyani Jatoth , Sandeepta Burgula , Ramchander Jadhav , Manohar Basude , Yadagiri Bhongiri

引用次数: 0

Investigation of the solubility of naphthalene Based nitro-derivatives in different strengths of sulfuric acid and temperatures 萘基硝基衍生物在不同强度硫酸和温度下的溶解度研究

IF 2.218

Chemical Data Collections Pub Date : 2025-07-15 DOI: 10.1016/j.cdc.2025.101195

Jay Tailor, Nitin V. Bhate

引用次数: 0

Synthesis and biological evaluation of new 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazole derivatives as antioxidant and antimicrobial agents 新型2,4,5-三取代和1,2,4,5-四取代咪唑衍生物的合成及生物学评价

IF 2.218

Chemical Data Collections Pub Date : 2025-06-30 DOI: 10.1016/j.cdc.2025.101194

Sawsan K. Abbas , Lamyaa Salih Mahdi , Jihan Hameed Abdulameer

{"title":"Synthesis and biological evaluation of new 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazole derivatives as antioxidant and antimicrobial agents","authors":"Sawsan K. Abbas , Lamyaa Salih Mahdi , Jihan Hameed Abdulameer","doi":"10.1016/j.cdc.2025.101194","DOIUrl":"10.1016/j.cdc.2025.101194","url":null,"abstract":"<div><div>Imidazole derivatives have a wide range of applications in pharmaceutical chemistry and are studied as bioactive compounds in medicinal chemistry. Such as anti-depressant, anti-inflammatory, antiviral, antimicrobial, and antifungal properties. Two series of imidazole derivatives (1a-1f) and (2a-2f), were synthesized using a simple, highly versatile, and efficient protocol that utilized aspartic acid as a catalyst under reflex conditions, resulting in good to excellent yields. The structures of all prepared compounds were characterized using FT-IR, NMR (<sup>1</sup>H & <sup>13</sup>C) spectroscopic methods, and elemental analysis. All compounds were screened for their potential as antioxidant and antimicrobial agents. Among evaluated compounds, 1c, 1d, 2c, and 2d exhibit a predominant IC<sub>50</sub> in antioxidant assay compared to ascorbic acid as a standard drug. The screening for antibacterial activity and antifungal activity indicated that all compounds displayed good to excellent activities compared to the standard drugs. Therefore, this suggests their potential for developing new therapeutic drugs<strong>.</strong></div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101194"},"PeriodicalIF":2.218,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144548605","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, biological assessment, and molecular docking of pyrrole-derived Bis-Schiff bases as potential urease inhibitors 吡咯衍生的双希夫碱作为潜在脲酶抑制剂的设计、合成、生物学评价和分子对接

IF 2.218

Chemical Data Collections Pub Date : 2025-06-20 DOI: 10.1016/j.cdc.2025.101193

Qurat Ul Ain , Shawkat Hayat , Javed Khan , Hayat Ullah , Muhammad Taha , Urooba Khan , Misbah Ullah Khan , Fazal Rahim , Muhammad Nabi , Lala Gurbanova

{"title":"Design, synthesis, biological assessment, and molecular docking of pyrrole-derived Bis-Schiff bases as potential urease inhibitors","authors":"Qurat Ul Ain , Shawkat Hayat , Javed Khan , Hayat Ullah , Muhammad Taha , Urooba Khan , Misbah Ullah Khan , Fazal Rahim , Muhammad Nabi , Lala Gurbanova","doi":"10.1016/j.cdc.2025.101193","DOIUrl":"10.1016/j.cdc.2025.101193","url":null,"abstract":"<div><div>A series of fifteen N-substituted pyrrole-based bis-Schiff bases (<strong>1–15</strong>) were synthesized and structurally confirmed using techniques such as ¹H NMR, ¹³C NMR, and HREI-MS. These compounds were assessed for urease inhibition activity. Except for analogues 1 and 6, all analogues showed inhibitory potential with IC₅₀ values ranging from 4.11 ± 0.10 to 28.22 ± 0.30 µM, compared to the standard drug thiourea (IC₅₀ = 21.86 ± 0.40 µM). Compounds 5, 9, 11, and 12 exhibited notably higher activity, with IC₅₀ values of 9.21 ± 0.10, 7.65 ± 0.11, 4.11 ± 0.10, and 5.36 ± 0.10 µM, respectively. Structure–activity relationship analysis indicated that the nature, number, and position of substituents on the phenyl ring significantly affected activity. Molecular docking studies further supported the observed biological results by revealing strong interactions of the most active compounds within the urease active site.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101193"},"PeriodicalIF":2.218,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501849","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, In vitro biological evaluation and molecular modeling study of thiadiazole-sulphonamide hybrid derivatives as potential anti-Alzheimer agents 噻二唑-磺胺杂化衍生物的合成、体外生物学评价及分子模型研究

IF 2.218

Chemical Data Collections Pub Date : 2025-06-18 DOI: 10.1016/j.cdc.2025.101192

Javed Khan , Hayat Ullah , Shawkat Hayat , Shahzad Ahmad Abbasi , Asmat Bibi , Kainat Bibi , Muhammad Nabi , Muhammad Saleem Khan , Lala Gurbanova , Kasim Sakran Abass

{"title":"Synthesis, In vitro biological evaluation and molecular modeling study of thiadiazole-sulphonamide hybrid derivatives as potential anti-Alzheimer agents","authors":"Javed Khan , Hayat Ullah , Shawkat Hayat , Shahzad Ahmad Abbasi , Asmat Bibi , Kainat Bibi , Muhammad Nabi , Muhammad Saleem Khan , Lala Gurbanova , Kasim Sakran Abass","doi":"10.1016/j.cdc.2025.101192","DOIUrl":"10.1016/j.cdc.2025.101192","url":null,"abstract":"<div><div>A series of thiadiazole-sulphonamide hybrid compounds (<strong>1–14</strong>) were synthesized, characterized through ¹H<img>NMR, ¹³C<img>NMR, HR-MS and evaluated against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. All analogues exhibited inhibitory activity, with IC₅₀ values between 1.40 to 11.40 µM (against AChE), and 3.70 to 16.20 µM (against BuChE), as compared to standard drug Donepezil (IC₅₀ = 2.16 and 4.5 µM, respectively). Several analogues demonstrated superior activity such as <strong>2, 7,</strong> and <strong>10</strong> showed strong dual inhibition, with IC₅₀ values of 2.10, 1.80, and 1.40 µM, respectively (AChE), and IC₅₀ values of 3.70 ± 0.30, 4.20 ± 0.20, and 4.40 ± 0.10 µM, respectively (BuChE). Structure–activity relationship analysis revealed that specific substituents played a key role in enhancing enzyme inhibition. Additionally, molecular docking studies provided further insight into the interactions of the most potent inhibitors with the active sites of the target enzymes, which supported the experimental findings.</div></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"58 ","pages":"Article 101192"},"PeriodicalIF":2.218,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144470722","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

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 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

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 : 2025-05-16 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 : 2025-04-17 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