scholarly journals Quantitative Structure-Activity Relationships of Substituted Phenylureas on the Hill Inhibitory Activity

1984 ◽  
Vol 9 (3) ◽  
pp. 517-521 ◽  
Author(s):  
Ichiki TAKEMOTO ◽  
Ryo YOSHIDA ◽  
Seizo SUMIDA ◽  
Katsuzo KAMOSHITA
Keyword(s):  
Inhibitory Activity ◽  
Quantitative Structure ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships ◽  
The Hill

Combined 3D-quantitative structure–activity relationships and topomer technology-based molecular design of human 4-hydroxyphenylpyruvate dioxygenase inhibitors

2020 ◽  
Vol 12 (9) ◽  
pp. 795-811 ◽  
Author(s):  
Yong-Xuan Liu ◽  
Shuang Gao ◽  
Tong Ye ◽  
Jia-Zhong Li ◽  
Fei Ye ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
Binding Free Energy ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Type I ◽  
Quantitative Structure ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships ◽  
Relationship Of

Aim: 4-Hydroxyphenylpyruvate dioxygenase (HPPD) has attracted increasing attention as an important target against tyrosinemia type I. This paper aimed to explore the structure–activity relationship of HPPD inhibitors with pyrazole scaffolds and to design novel HPPD inhibitors. Methodology & results: The best 3D-quantitative structure–activity relationships model was established by two different strategies based on 40 pyrazole scaffold-based analogs. Screening of molecular fragments by topomer technology, combined with molecular docking, 14 structures were identified for potential human HPPD inhibitory activity. Molecular dynamics results demonstrated that all the compounds obtained bound to the enzyme and possessed a satisfactory binding free energy. Conclusion: The quantitative structure–activity relationship of HPPD inhibitors of pyrazole scaffolds was clarified and 14 original structures with potential human HPPD inhibitory activity were obtained.

MTD Approach to Quantitative Structure-Activity Relationships for Cardiotonic Steroids

1985 ◽  
Vol 40 (11-12) ◽  
pp. 858-862 ◽  
Author(s):  
Martin Bohl ◽  
Zeno Simon
Keyword(s):  
Inhibitory Activity ◽  
Lactone Ring ◽  
Multiple Correlation Coefficient ◽  
Quantitative Structure ◽  
Multiple Correlation ◽  
Indicator Variable ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Quantitative Structure Activity Relationships ◽  
Derivatives Of

Abstract A minimal topological difference (MTD) approach is made to describe quantitative structure-activity relationships (OSAR) for the Na+, K+-ATPase inhibitory activity of cardiotonic steroids. The calculations take into account 20 derivatives of digitoxigenin, digoxigenin, and gitoxigenin with small substituents at different sites of the steroid backbone. A multiple correlation coefficient of r = 0.916 is obtained using the MTD and an indicator variable for the presence of a 15β substituent. The corresponding receptor map reveals receptor wall vertices in the C11 , C12, C15, and C22 regions. Both 3β and 16β substituents are found to contain receptor cavity vertices. The MTD results are discussed with respect to lactone-ring conformational investigations presented and they are compared with findings of previous structure-activity studies.

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