title: Application of molecular topology to the prediction of the antimalarial activity of a group of uracil-based acyclic and deoxyuridine compounds.
abstract: A topological-mathematical model has been arranged to search for new derivatives of deoxyuridine and related compounds acting as antimalarials against Plasmodium falciparum. By using linear discriminant and multilinear regression analysis a model with two functions was capable to predict adequately the IC(50) for each compound of the training and test series. After carrying out a virtual screening based upon such a model, new structures potentially active against P. falciparum are proposed.
authors.affiliation: Department Química Física, Facultad de Farmacia, Universitat de Valencia, Valencia, Spain. ramon.garcia@uv.es
authors.forename: Ramón
authors.initials: R
authors.lastname: García-Domenech
authors.forename: Wanda
authors.initials: W
authors.lastname: López-Peña
authors.forename: Yessenia
authors.initials: Y
authors.lastname: Sanchez-Perdomo
authors.forename: José R
authors.initials: JR
authors.lastname: Sanders
authors.forename: Mercedes M
authors.initials: MM
authors.lastname: Sierra-Araujo
authors.forename: Claudy
authors.initials: C
authors.lastname: Zapata
authors.forename: Jorge
authors.initials: J
authors.lastname: Gálvez
mesh_terms: D000818:Animals; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology; D002626:Chemistry, Pharmaceutical; D003198:Computer Simulation; D017076:Computer-Aided Design; D003857:Deoxyuridine / Q000031:analogs & derivatives / Q000737:chemistry* / Q000494:pharmacology; D016002:Discriminant Analysis; D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D010963:Plasmodium falciparum / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013678:Technology, Pharmaceutical / Q000379:methods*; D014498:Uracil / Q000031:analogs & derivatives / Q000737:chemistry* / Q000494:pharmacology; D014584:User-Computer Interface
chemical_list: D000962:Antimalarials; D014498:Uracil; D003857:Deoxyuridine