Aurora kinase A inhibitors: identification, SAR exploration and molecular modeling of 6,7-dihydro-4H-pyrazolo-[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione scaffold.
Tricyclic 6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione was identified as a novel scaffold for Aurora kinase A inhibition through virtual screening. SAR exploration coupled with molecular modeling of 8a reveals the minimum pharmacophore requirements for Aurora kinase A inhibition.
Coumar
Mohane Selvaraj
MS
Division of Biotechnology and Pharmaceutical Research, National Health Research Institutes, No. 35, Keyan Road, Zhunan Town, Miaoli County 350, Taiwan, ROC.
Wu
Jian-Sung
JS
Leou
Jiun-Shyang
JS
Tan
Uan-Kang
UK
Chang
Chung-Yu
CY
Chang
Teng-Yuan
TY
Lin
Wen-Hsing
WH
Hsu
John T-A
JT
Chao
Yu-Sheng
YS
Wu
Su-Ying
SY
Hsieh
Hsing-Pang
HP
D064127:Aurora Kinases; D001665:Binding Sites; D008958:Models, Molecular; D015394:Molecular Structure; D017346:Protein Serine-Threonine Kinases / Q000037:antagonists & inhibitors* / Q000737:chemistry; D011720:Pyrazoles / Q000737:chemistry*; D011744:Pyrimidinones / Q000737:chemistry*; D011758:Pyrroles / Q000737:chemistry*; D013329:Structure-Activity Relationship
C528893:6,7-dihydro-4H-pyrazolo-(1,5-a)pyrrolo(3,4-d)pyrimidine-5,8-dione; D011720:Pyrazoles; D011744:Pyrimidinones; D011758:Pyrroles; D064127:Aurora Kinases; D017346:Protein Serine-Threonine Kinases