New potential antihistaminic compounds. Virtual combinatorial chemistry, computational screening, real synthesis, and pharmacological evaluation.
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.
Duart
María J
MJ
Departamento de Ingenieria, División Farmacia y Tecnología Farmacéutica, Universidad Miguel Hernández, Alicante, Spain.
Antón-Fos
Gerardo M
GM
Alemán
Pedro A
PA
Gay-Roig
Joan B
JB
González-Rosende
María E
ME
Gálvez
Jorge
J
García-Domenech
Ramón
R
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
D000588:Amines; D006634:Histamine H1 Antagonists; D014508:Urea