Molecular topology: a strategy to identify novel compounds against ulcerative colitis

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• 作者：María Gálvez-Llompart ; Maria C. Recio ; Ramón García-Domenech…
• 关键词：Quantitative structure–activity relationship (QSAR) ; Molecular topology ; Virtual screening ; RAW 264.7 ; Ulcerative colitis ; iNOS ; TNF ; alpha
• 刊名：Molecular Diversity
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：21
• 期：1
• 页码：219-234
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Biochemistry, general; Organic Chemistry; Polymer Sciences; Pharmacy;
• 出版者：Springer International Publishing
• ISSN：1573-501X
• 卷排序：21

文摘

In the present paper, a strategy to identify novel compounds against ulcerative colitis (UC) by molecular topology (MT) is presented. Several quantitative structure–activity relationship (QSAR) models based on molecular topology have been developed to predict inducible nitric oxide synthase (iNOS) and tumor necrosis factor alpha (\(\hbox {TNF-}\alpha \)) mediated anti-ulcerative colitis (UC) activity and protective activity against a dextran sulfate sodium (DSS)-induced UC model. Each one has been used for the screening of four previously selected compounds as potential therapeutic agents for UC: alizarin-3-methyliminodiacetic acid (AMA), Calcein, (+)-dibenzyl-l-tartrate, and Ro 41-0960. These four compounds were then tested in vitro and in vivo and confirmed AMA and Ro 41-0960 as the best lead candidates for further development against UC.