title: New potential antihistaminic compounds. Virtual combinatorial chemistry, computational screening, real synthesis, and pharmacological evaluation.
abstract: To study the utility of the virtual combinatorial chemistry coupled with computational screening, a library of amine and urea derivatives was designed by virtual combinatorial synthesis and eventually computationally screened by a mathematical topological model as antihistaminic compounds. The results reveal that virtual combinatorial synthesis and virtual screening together with molecular topology are a powerful tool in the design of new drugs.
authors.affiliation: Departamento de Ingenieria, División Farmacia y Tecnología Farmacéutica, Universidad Miguel Hernández, Alicante, Spain.
authors.forename: María J
authors.initials: MJ
authors.lastname: Duart
authors.forename: Gerardo M
authors.initials: GM
authors.lastname: Antón-Fos
authors.forename: Pedro A
authors.initials: PA
authors.lastname: Alemán
authors.forename: Joan B
authors.initials: JB
authors.lastname: Gay-Roig
authors.forename: María E
authors.initials: ME
authors.lastname: González-Rosende
authors.forename: Jorge
authors.initials: J
authors.lastname: Gálvez
authors.forename: Ramón
authors.initials: R
authors.lastname: García-Domenech
mesh_terms: D000588:Amines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D000818:Animals; D020650:Combinatorial Chemistry Techniques; D003198:Computer Simulation; D016208:Databases, Factual; D016002:Discriminant Analysis; D006634:Histamine H1 Antagonists / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D012882:Skin Tests; D014508:Urea / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D000588:Amines; D006634:Histamine H1 Antagonists; D014508:Urea