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

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2023-11-30 DOI:10.1016/j.cdc.2023.101103

Hayat Ullah , Fahad Khan , Fazal Rahim

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引用次数: 0

摘要

合成了噻唑烷-4- 1-16类似物(1-16)，并对其进行了表征和脲酶抑制电位测试。与标准硫脲相比，所有合成的类似物的IC50值从优异到良好不等。类似物8、7和5是最有效的类似物，IC50值分别为1.10±0.20、2.30±0.30和4.50±0.10µM。与标准硫脲相比，这些类似物的效价提高了许多倍。其他类似物均表现出优异的效价，比标准硫脲强数倍。建立了构效关系，并通过分子对接研究确定了最有效的类似物的结合相互作用。

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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.

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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.