{"title":"噻唑烷-4-酮衍生物的合成、体外脲酶抑制潜能及分子对接研究","authors":"Hayat Ullah , Fahad Khan , Fazal Rahim","doi":"10.1016/j.cdc.2023.101103","DOIUrl":null,"url":null,"abstract":"<div><p>Thiazolidin-4-one sixteen analogues (<strong>1–16</strong>) were synthesized, characterized and tested against urease inhibitory potential. All synthesized analogues showed varied degrees of IC<sub>50</sub> values from excellent to good potency as compared to standard thiourea. Analogues <strong>8, 7</strong> and <strong>5</strong> were the most potent analogue with IC<sub>50</sub> values 1.10 ± 0.20, 2.30 ± 0.30 and 4.50 ± 0.10 µM respectively among the series. These analogues showed many folds better potency as compared to standard thiourea. All other analogues also showed excellent potency which was many folds better than standard thiourea. Structure-activity relationship was established and binding interactions of the most potent analogues were confirmed through molecular docking studies.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"49 ","pages":"Article 101103"},"PeriodicalIF":2.2180,"publicationDate":"2023-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2405830023001143/pdfft?md5=a34e0fabbad9d19c8349a98a2e8add98&pid=1-s2.0-S2405830023001143-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Synthesis, in vitro urease inhibitory potential and molecular docking study of thiazolidine-4-one derivatives\",\"authors\":\"Hayat Ullah , Fahad Khan , Fazal Rahim\",\"doi\":\"10.1016/j.cdc.2023.101103\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Thiazolidin-4-one sixteen analogues (<strong>1–16</strong>) were synthesized, characterized and tested against urease inhibitory potential. All synthesized analogues showed varied degrees of IC<sub>50</sub> values from excellent to good potency as compared to standard thiourea. Analogues <strong>8, 7</strong> and <strong>5</strong> were the most potent analogue with IC<sub>50</sub> values 1.10 ± 0.20, 2.30 ± 0.30 and 4.50 ± 0.10 µM respectively among the series. These analogues showed many folds better potency as compared to standard thiourea. All other analogues also showed excellent potency which was many folds better than standard thiourea. Structure-activity relationship was established and binding interactions of the most potent analogues were confirmed through molecular docking studies.</p></div>\",\"PeriodicalId\":269,\"journal\":{\"name\":\"Chemical Data Collections\",\"volume\":\"49 \",\"pages\":\"Article 101103\"},\"PeriodicalIF\":2.2180,\"publicationDate\":\"2023-11-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2405830023001143/pdfft?md5=a34e0fabbad9d19c8349a98a2e8add98&pid=1-s2.0-S2405830023001143-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Data Collections\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2405830023001143\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Chemistry\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Data Collections","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405830023001143","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
Synthesis, in vitro urease inhibitory potential and molecular docking study of thiazolidine-4-one derivatives
Thiazolidin-4-one sixteen analogues (1–16) were synthesized, characterized and tested against urease inhibitory potential. All synthesized analogues showed varied degrees of IC50 values from excellent to good potency as compared to standard thiourea. Analogues 8, 7 and 5 were the most potent analogue with IC50 values 1.10 ± 0.20, 2.30 ± 0.30 and 4.50 ± 0.10 µM respectively among the series. These analogues showed many folds better potency as compared to standard thiourea. All other analogues also showed excellent potency which was many folds better than standard thiourea. Structure-activity relationship was established and binding interactions of the most potent analogues were confirmed through molecular docking studies.
期刊介绍：
Chemical Data Collections (CDC) provides a publication outlet for the increasing need to make research material and data easy to share and re-use. Publication of research data with CDC will allow scientists to: -Make their data easy to find and access -Benefit from the fast publication process -Contribute to proper data citation and attribution -Publish their intermediate and null/negative results -Receive recognition for the work that does not fit traditional article format. The research data will be published as ''data articles'' that support fast and easy submission and quick peer-review processes. Data articles introduced by CDC are short self-contained publications about research materials and data. They must provide the scientific context of the described work and contain the following elements: a title, list of authors (plus affiliations), abstract, keywords, graphical abstract, metadata table, main text and at least three references. The journal welcomes submissions focusing on (but not limited to) the following categories of research output: spectral data, syntheses, crystallographic data, computational simulations, molecular dynamics and models, physicochemical data, etc.
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