title: Molecular topology: a strategy to identify novel compounds against ulcerative colitis.
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.
authors.affiliation: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avd, V.A. Estellés, Burjassot, 46100, Valencia, Spain. maria.galvez@uv.es.|Department of Pharmacology, Faculty of Pharmacy, University of Valencia, Avd, V.A. Estellés, Burjassot, 46100, Valencia, Spain. maria.galvez@uv.es.
authors.forename: María
authors.identifier: http://orcid.org/0000-0002-0718-4143
authors.initials: M
authors.lastname: Gálvez-Llompart
authors.affiliation: Department of Pharmacology, Faculty of Pharmacy, University of Valencia, Avd, V.A. Estellés, Burjassot, 46100, Valencia, Spain.
authors.forename: Maria C
authors.initials: MC
authors.lastname: Recio
authors.affiliation: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avd, V.A. Estellés, Burjassot, 46100, Valencia, Spain.
authors.forename: Ramón
authors.initials: R
authors.lastname: García-Domenech
authors.affiliation: Molecular Connectivity and Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Avd, V.A. Estellés, Burjassot, 46100, Valencia, Spain.
authors.forename: Jorge
authors.initials: J
authors.lastname: Gálvez
mesh_terms: D000818:Animals; D003093:Colitis, Ulcerative / Q000188:drug therapy* / Q000378:metabolism; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D051379:Mice; D015233:Models, Statistical; D052247:Nitric Oxide Synthase Type II / Q000096:biosynthesis / Q000378:metabolism; D009573:Nitrites / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D000067996:RAW 264.7 Cells; D014409:Tumor Necrosis Factor-alpha / Q000096:biosynthesis / Q000378:metabolism
chemical_list: D009573:Nitrites; D014409:Tumor Necrosis Factor-alpha; D052247:Nitric Oxide Synthase Type II
keywords: Molecular topology; Quantitative structure–activity relationship (QSAR); RAW 264.7; TNF-alpha; Ulcerative colitis; Virtual screening; iNOS