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

Content Provider	Springer Nature Link
Author	Gálvez Llompart, María Recio, Maria C. García Domenech, Ramón Gálvez, Jorge
Copyright Year	2016
Abstract	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.
Starting Page	219
Ending Page	234
Page Count	16
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	21
Issue Number	1
e-ISSN	1573501X
Language	English
Publisher	Springer International Publishing
Publisher Date	2016-10-12
Publisher Place	Cham
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Quantitative structure–activity relationship (QSAR) Molecular topology Virtual screening RAW 264.7 Ulcerative colitis iNOS TNF-alpha Biochemistry Organic Chemistry Polymer Sciences Pharmacy
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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