期刊论文

Yang, GF（杨光富）

英文

Bioorganic & Medicinal Chemistry

0968-0896

2006

14

5

1462-1473

10.1016/j.bmc.2005.09.073

This research was supported by the College of Pharmacy and the Center for Computational Sciences (CCS) at University of Kentucky. The work was performed when GFY worked in CGZ’s laboratory at University of Kentucky as a visiting scientist. The authors acknowledge CCS at University of Kentucky for supercomputing time on Superdome (a shared-memory supercomputer, with 4 nodes and 256 processors).

本校为第一且通讯机构

Molecular docking and 3D-QSAR analyses were performed to understand how PDE5 and PDE6 interact with a series of (49) cyclic guanine derivatives. Using the conformations of the compounds revealed by molecular docking, CoMFA and CoMSIA analyses resulted in the first quantitative structure-activity relationship (QSAR) and first quantitative structure-selectivity relationship (QSSR) models (with high cross-validated correlation coefficient q(2) and conventional correlation coefficient r(2) values) for predicting the inhibitory activity against PDE5 and the selectivity against PDE6. The high q(2) a...