QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines with anticancer activity.
In the present study a quantitative structure activity relationship (QSAR) analysis was applied to a series of 100 of 7- and 3-substituted 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridine derivatives. The Chem-X (version 2000) software was used to develop 3D QSAR models. The steric and electrostatic interactions between a probe atom (H(+)) and a set of aligned molecules were assessed using the comparative molecular field analysis method. Statistically relevant models were derived for both electrostatic and steric fields. A 2D model over a restricted series of close structural analogs was derived as well. A number of conclusions on the relationship between the type and size of different substituents and the antitumor activity of the compounds were derived.
Atanasova
Mariyana
M
Department of Chemistry, University of Sofia, Sofia 1164, Bulgaria.
Ilieva
Sonia
S
Galabov
Boris
B
D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D009287:Naphthyridines / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship
D000970:Antineoplastic Agents; D009287:Naphthyridines