Protein-based alignment in 3D-QSAR of FBPase inhibitors.
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed on Frusectose-1, 6-bisphosphatase (FBPase) inhibitors, based on molecular docking obtained by using GOLD and comparative molecular field analysis (CoMFA). Three random splits into training and test sets had been performed and the high leave-one-out (LOO) cross-validated correlation coefficients q(2) of 0.781, 0.725 and 0.801, respectively, revealed that the models are useful tools for the prediction of test sets as well as newly designed structures against FBPase activity. The superimposed CoMFA models on the receptor site of FBPase are guiding the design of potential inhibitory structures directed against FBPase activity.
Key Laboratory of Natural Pharmaceutical & Chemical Biology of Yunnan Province, Honghe University, Mengzi 661100, China.
Ping
P
Yi
Ying-Tong
YT
Di
Wei
W
Liu
Xiao-Jiang
XJ
Hao
Yong
Y
Ming
Du-Shu
DS
Huang
Jin
J
Yang
Zhong-Zhou
ZZ
Yi
Zi-Jing
ZJ
Li
Rui-Dong
RD
Yang
Ju-Cheng
JC
Zhang
D001665:Binding Sites; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006597:Fructose-Bisphosphatase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship
D004791:Enzyme Inhibitors; D006597:Fructose-Bisphosphatase