scholarly journals Structure-Based Virtual Screening and Biological Evaluation ofMycobacterium tuberculosisAdenosine 5′-Phosphosulfate Reductase Inhibitors

2008 ◽  
Vol 51 (21) ◽  
pp. 6627-6630 ◽  
Author(s):  
Sandro Cosconati ◽  
Jiyoung A. Hong ◽  
Ettore Novellino ◽  
Kate S. Carroll ◽  
David S. Goodsell ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Biological Evaluation ◽  
Reductase Inhibitors

scholarly journals Structure-Based Virtual Screening and Biological Evaluation of Peptide Inhibitors for Polo-Box Domain

Molecules ◽  
2019 ◽  
Vol 25 (1) ◽  
pp. 107 ◽  
Author(s):  
Fang Yan ◽  
Guangmei Liu ◽  
Tingting Chen ◽  
Xiaochen Fu ◽  
Miao-Miao Niu
Keyword(s):  
Cell Cycle ◽  
Virtual Screening ◽  
Fold Increase ◽  
Pharmacophore Modeling ◽  
Biological Evaluation ◽  
Peptide Inhibitors ◽  
Regulatory Proteins ◽  
Competitive Binding Assay ◽  
M Phase ◽  
Cell Cycle Regulatory Proteins

The polo-box domain of polo-like kinase 1 (PLK1-PBD) is proved to have crucial roles in cell proliferation. Designing PLK1-PBD inhibitors is challenging due to their poor cellular penetration. In this study, we applied a virtual screening workflow based on a combination of structure-based pharmacophore modeling with molecular docking screening techniques, so as to discover potent PLK1-PBD peptide inhibitors. The resulting 9 virtual screening peptides showed affinities for PLK1-PBD in a competitive binding assay. In particular, peptide 5 exhibited an approximately 100-fold increase in inhibitory activity (IC50 = 70 nM), as compared with the control poloboxtide. Moreover, cell cycle experiments indicated that peptide 5 effectively inhibited the expression of p-Cdc25C and cell cycle regulatory proteins by affecting the function of PLK1-PBD, thereby inducing mitotic arrest at the G2/M phase. Overall, peptide 5 can serve as a potent lead for further investigation as PLK1-PBD inhibitors.

Heterocyclichydrazonesasribonucleotide reductase inhibitors: Synthesis and biological evaluation

1997 ◽  
Vol 30 (3) ◽  
pp. 260
Author(s):  
G. Pürstinger ◽  
J. Easmon ◽  
G. Heinisch ◽  
H. Grunicke ◽  
J. Hofmann
Keyword(s):  
Biological Evaluation ◽  
Reductase Inhibitors ◽  
Synthesis And Biological Evaluation

Virtual screening to identify potent sepiapterin reductase inhibitors

2020 ◽  
Vol 30 (2) ◽  
pp. 126793 ◽  
Author(s):  
Hua Gao ◽  
Stephen Schneider ◽  
Paul Andrews ◽  
Kevin Wang ◽  
Xin Huang ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Sepiapterin Reductase ◽  
Reductase Inhibitors
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