{"title":"苯并恶唑衍生物的合成、体外 α 淀粉酶活性和分子对接研究","authors":"Hayat Ullah , Fazal Rahim , Imad Uddin , Misbah Ullah Khan , Fahad Khan , Amjad Hussain , Rafaqat Hussain , Shoaib Khan","doi":"10.1016/j.cdc.2024.101133","DOIUrl":null,"url":null,"abstract":"<div><p>In current study, an efficient and simple synthesis of phenyl-benzoxazoles derivatives (1–14) were carried out, upon cyclization of 2-aminophenol with substituted aldehyde. All synthesized derivatives were characterized through NMR and HREI-MS spectroscopic techniques. All derivatives showed from excellent to moderate inhibitory potential with IC<sub>50</sub> value ranging from 0.80 ± 0.09 to 19.30 ± 0.49 µM as compared to the reference drug acarbose (IC<sub>50</sub> = 1.70 ± 0.10 <em>µ</em>M). Derivative 9 (IC<sub>50</sub> = 0.80 ± 0.09 <em>µ</em>M) was the most potent while derivative 10 (IC<sub>50</sub> = 1.03 ± 0.03 µM) with stand second most potent one. Structural activity relationship (SAR) was carried out which mainly depend upon nature, position and number of the substituent/s on aryl ring. Molecular docking study was carried out to determine the binding interaction of the most potent derivatives in the active site/s of enzyme.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"51 ","pages":"Article 101133"},"PeriodicalIF":2.2180,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, in vitro α-amylase activity and molecular docking study of benzoxazole derivatives\",\"authors\":\"Hayat Ullah , Fazal Rahim , Imad Uddin , Misbah Ullah Khan , Fahad Khan , Amjad Hussain , Rafaqat Hussain , Shoaib Khan\",\"doi\":\"10.1016/j.cdc.2024.101133\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In current study, an efficient and simple synthesis of phenyl-benzoxazoles derivatives (1–14) were carried out, upon cyclization of 2-aminophenol with substituted aldehyde. All synthesized derivatives were characterized through NMR and HREI-MS spectroscopic techniques. All derivatives showed from excellent to moderate inhibitory potential with IC<sub>50</sub> value ranging from 0.80 ± 0.09 to 19.30 ± 0.49 µM as compared to the reference drug acarbose (IC<sub>50</sub> = 1.70 ± 0.10 <em>µ</em>M). Derivative 9 (IC<sub>50</sub> = 0.80 ± 0.09 <em>µ</em>M) was the most potent while derivative 10 (IC<sub>50</sub> = 1.03 ± 0.03 µM) with stand second most potent one. Structural activity relationship (SAR) was carried out which mainly depend upon nature, position and number of the substituent/s on aryl ring. Molecular docking study was carried out to determine the binding interaction of the most potent derivatives in the active site/s of enzyme.</p></div>\",\"PeriodicalId\":269,\"journal\":{\"name\":\"Chemical Data Collections\",\"volume\":\"51 \",\"pages\":\"Article 101133\"},\"PeriodicalIF\":2.2180,\"publicationDate\":\"2024-03-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Data Collections\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2405830024000211\",\"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/S2405830024000211","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
Synthesis, in vitro α-amylase activity and molecular docking study of benzoxazole derivatives
In current study, an efficient and simple synthesis of phenyl-benzoxazoles derivatives (1–14) were carried out, upon cyclization of 2-aminophenol with substituted aldehyde. All synthesized derivatives were characterized through NMR and HREI-MS spectroscopic techniques. All derivatives showed from excellent to moderate inhibitory potential with IC50 value ranging from 0.80 ± 0.09 to 19.30 ± 0.49 µM as compared to the reference drug acarbose (IC50 = 1.70 ± 0.10 µM). Derivative 9 (IC50 = 0.80 ± 0.09 µM) was the most potent while derivative 10 (IC50 = 1.03 ± 0.03 µM) with stand second most potent one. Structural activity relationship (SAR) was carried out which mainly depend upon nature, position and number of the substituent/s on aryl ring. Molecular docking study was carried out to determine the binding interaction of the most potent derivatives in the active site/s of enzyme.
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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