Hayat Ullah , Muhammad Nabi , Maliha Sarfraz , Fahad Khan , Muhammad Saleem Khan , Rabia Khan , Mehboob Khan , Muhammed Perviaz , Fazal Rahim
{"title":"1,3-oxathiol-2-imine 衍生物的合成、体外乙酰胆碱酯酶和丁酰胆碱酯酶活性及分子对接研究","authors":"Hayat Ullah , Muhammad Nabi , Maliha Sarfraz , Fahad Khan , Muhammad Saleem Khan , Rabia Khan , Mehboob Khan , Muhammed Perviaz , Fazal Rahim","doi":"10.1016/j.cdc.2024.101120","DOIUrl":null,"url":null,"abstract":"<div><p>We have synthesized eleven derivatives of 1,3-oxathio-2-imine, characterized through NMR, HREI-MS and evaluated against acetylcholinesterase and butyrylcholinesterase enzymes. All synthesized derivative showed good inhibitory potential, having IC<sub>50</sub> value ranged from 1.10 ± 0.05 to 23.20 ± 0.40 <em>µ</em>M (AChE) and 2.30 ± 0.10 to 32.00 ± 0.80 µM (BuChE) as compare to standard drug Donepzil (IC<sub>50</sub> = 2.16 ± 0.12 & 4.5 ± 0.11 µM, respectively). In both case, derivative <strong>7</strong> (IC<sub>50</sub> = 1.10 ± 0.05 <em>µ</em>M & 2.30 ± 0.10 µM, respectively) was found the most potent among the series. Structure activity relationship was carried out which mainly depend upon the nature, position, number and electron donating/withdrawing effect of the substituent/s on phenyl ring. Molecular docking was carried out to determine the binding attraction of the most potent derivatives with the active site of enzymes.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"50 ","pages":"Article 101120"},"PeriodicalIF":2.2180,"publicationDate":"2024-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, in vitro acetylcholinesterase, butyrylcholinesterase activities and molecular docking study of 1,3-oxathiol-2-imine derivatives\",\"authors\":\"Hayat Ullah , Muhammad Nabi , Maliha Sarfraz , Fahad Khan , Muhammad Saleem Khan , Rabia Khan , Mehboob Khan , Muhammed Perviaz , Fazal Rahim\",\"doi\":\"10.1016/j.cdc.2024.101120\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We have synthesized eleven derivatives of 1,3-oxathio-2-imine, characterized through NMR, HREI-MS and evaluated against acetylcholinesterase and butyrylcholinesterase enzymes. All synthesized derivative showed good inhibitory potential, having IC<sub>50</sub> value ranged from 1.10 ± 0.05 to 23.20 ± 0.40 <em>µ</em>M (AChE) and 2.30 ± 0.10 to 32.00 ± 0.80 µM (BuChE) as compare to standard drug Donepzil (IC<sub>50</sub> = 2.16 ± 0.12 & 4.5 ± 0.11 µM, respectively). In both case, derivative <strong>7</strong> (IC<sub>50</sub> = 1.10 ± 0.05 <em>µ</em>M & 2.30 ± 0.10 µM, respectively) was found the most potent among the series. Structure activity relationship was carried out which mainly depend upon the nature, position, number and electron donating/withdrawing effect of the substituent/s on phenyl ring. Molecular docking was carried out to determine the binding attraction of the most potent derivatives with the active site of enzymes.</p></div>\",\"PeriodicalId\":269,\"journal\":{\"name\":\"Chemical Data Collections\",\"volume\":\"50 \",\"pages\":\"Article 101120\"},\"PeriodicalIF\":2.2180,\"publicationDate\":\"2024-01-18\",\"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/S2405830024000089\",\"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/S2405830024000089","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Chemistry","Score":null,"Total":0}
Synthesis, in vitro acetylcholinesterase, butyrylcholinesterase activities and molecular docking study of 1,3-oxathiol-2-imine derivatives
We have synthesized eleven derivatives of 1,3-oxathio-2-imine, characterized through NMR, HREI-MS and evaluated against acetylcholinesterase and butyrylcholinesterase enzymes. All synthesized derivative showed good inhibitory potential, having IC50 value ranged from 1.10 ± 0.05 to 23.20 ± 0.40 µM (AChE) and 2.30 ± 0.10 to 32.00 ± 0.80 µM (BuChE) as compare to standard drug Donepzil (IC50 = 2.16 ± 0.12 & 4.5 ± 0.11 µM, respectively). In both case, derivative 7 (IC50 = 1.10 ± 0.05 µM & 2.30 ± 0.10 µM, respectively) was found the most potent among the series. Structure activity relationship was carried out which mainly depend upon the nature, position, number and electron donating/withdrawing effect of the substituent/s on phenyl ring. Molecular docking was carried out to determine the binding attraction of the most potent derivatives with the active site of enzymes.
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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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