title: 3D-QSAR study on a series of Bcl-2 protein inhibitors using comparative molecular field analysis.
abstract: In this manuscript, three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using comparative molecule field analysis (CoMFA) techniques were applied to provide the structural information of Bcl-2 inhibitors. The CoMFA model obtained from the training set were all statistically significant with the cross-validated coefficients (q(2)) of 0.568 and conventional coefficients (r(2)) of 0.991. The contribution of steric field and the electrostatic field is 0.635 and 0.365, respectively. The 3D-QSAR model was furthermore validated by a test set of 6 molecules. The predicted correlation coefficient (r(2)(pred)) on the test set is 0.582. Therefore, the 3D-QSAR models built may be used to exhibit the necessary ligand-based structural environment as well as to design novel Bcl-2 inhibitors with increasing activities.
authors.affiliation: Department of Medicinal Chemistry, School of Pharmacy, Shandong University, Jinan, Shandong, China.
authors.forename: Xuben
authors.initials: X
authors.lastname: Hou
authors.forename: Jintong
authors.initials: J
authors.lastname: Du
authors.forename: Hao
authors.initials: H
authors.lastname: Fang
authors.forename: Minyong
authors.initials: M
authors.lastname: Li
mesh_terms: D001713:Biphenyl Compounds / Q000737:chemistry; D004791:Enzyme Inhibitors / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D009596:Nitrophenols / Q000737:chemistry; D010879:Piperazines / Q000737:chemistry; D011485:Protein Binding; D019253:Proto-Oncogene Proteins c-bcl-2 / Q000037:antagonists & inhibitors* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D055672:Static Electricity; D013223:Statistics as Topic; D013449:Sulfonamides / Q000737:chemistry
chemical_list: C501332:ABT-737; D001713:Biphenyl Compounds; D004791:Enzyme Inhibitors; D009596:Nitrophenols; D010879:Piperazines; D019253:Proto-Oncogene Proteins c-bcl-2; D013449:Sulfonamides