title: CoMFA and CoMSIA studies on fluorinated hexahydropyrimidine derivatives.
abstract: 3D-QSAR models of a series of fluorinated hexahydropyrimidine derivatives with cytotoxic activities have been developed using CoMFA and CoMSIA. These models provide a better understanding of the mechanism of action and structure-activity relationship of these compounds. By applying leave-one-out (LOO) cross validation study, the best predictive CoMFA model was achieved with 3 as the optimum number of components, which gave rise to a non-cross-validated r(2) value of 0.978, and standard error of estimate of 0.059, and F value of 144.492. Similarly, the best predictive CoMSIA model was derived with 4 as the number of components, r(2) value of 0.999, F value of 4381.143, and standard error of estimate, 0.011. The above models will inspire the design and synthesis of novel hexahydropyrimidines with enhanced potency and selectivity.
authors: Department of Chemistry, Tennessee State University, 3500 John A. Merritt Blvd., Nashville, TN 37209-1561, USA.
authors: Adeayo O
authors: AO
authors: Ajala
authors: Cosmas O
authors: CO
authors: Okoro
mesh_terms: D005461:Fluorine / Q000737:chemistry; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D011743:Pyrimidines / Q000737:chemistry* / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship
chemical_list: D011743:Pyrimidines; D005461:Fluorine; C030986:pyrimidine