0

Molecular Topology: A Strategy to Identify Novel Compounds Against Ulcerative Colitis

María Gálvez-Llompart, Maria C Recio, Ramón García-Domenech, Jorge Gálvez

Mol Divers. 2017 Feb;21(1):219-234.

PMID: 27734189

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 ([Formula: see text]) 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.

Chemicals Related in the Paper:

Catalog Number Product Name Structure CAS Number Price
AP125628979 Ro 41-0960 Ro 41-0960 125628-97-9 Price
AP3952781 Alizarin-3-methyliminodiacetic acid Alizarin-3-methyliminodiacetic acid 3952-78-1 Price
qrcode