Conformational states of the pig kidney Na+/K+-ATPase differently affect bufadienolides and cardenolides: A directed structure-activity and structure-kinetics study

2020 ◽  
Vol 171 ◽  
pp. 113679 ◽  
Author(s):  
Pedro Azalim ◽  
Fernando M. do Monte ◽  
Mariana Manzano Rendeiro ◽  
Xiaofan Liu ◽  
George A. O'Doherty ◽  
...  
Keyword(s):  
Kinetics Study ◽  
Conformational States ◽  
Pig Kidney ◽  
Structure Activity ◽  
Directed Structure

Study of Structure-Functional Organization Features in the Pig Kidney Na,K-ATPase at Different Conformational States

1997 ◽  
Vol 834 (1 Na/K-ATPase a) ◽  
pp. 466-468
Author(s):  
NATALIA M. GEVONDYAN ◽  
ASYA V. GRINBERG ◽  
VLADIMIR S. GEVONDYAN
Keyword(s):  
Functional Organization ◽  
Conformational States ◽  
Pig Kidney

scholarly journals Hits-to-Lead Optimization of the Natural Compound 2,4,6-Trihydroxy-3-geranyl-acetophenone (tHGA) as a Potent LOX Inhibitor: Synthesis, Structure-Activity Relationship (SAR) Study, and Computational Assignment

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2509 ◽  
Author(s):  
Chean Ng ◽  
Kamal Rullah ◽  
Faridah Abas ◽  
Kok Lam ◽  
Intan Ismail ◽  
...  
Keyword(s):  
Inhibitory Activity ◽  
Inhibitory Concentration ◽  
Alkyl Chain ◽  
Kinetics Study ◽  
Toxicity Prediction ◽  
Structure Activity ◽  
Ic50 Value ◽  
Competitive Inhibitors ◽  
Ic50 Values ◽  
Sar Study

A new series of 2,4,6-trihydroxy-3-geranyl-acetophenone (tHGA) analogues were synthesized and evaluated for their lipoxygenase (LOX) inhibitory activity. Prenylated analogues 4a–g (half maximal inhibitory concentration (IC50) values ranging from 35 μ M to 95 μ M) did not exhibit better inhibitory activity than tHGA (3a) (IC50 value: 23.6 μ M) due to the reduction in hydrophobic interaction when the alkyl chain length was reduced. One geranylated analogue, 3d, with an IC50 value of 15.3 μ M, exhibited better LOX inhibitory activity when compared to tHGA (3a), which was in agreement with our previous findings. Kinetics study showed that the most active analogue (3e) and tHGA (3a) acted as competitive inhibitors. The combination of in silico approaches of molecular docking and molecular dynamic simulation revealed that the lipophilic nature of these analogues further enhanced the LOX inhibitory activity. Based on absorption, distribution, metabolism, excretion, and toxicity (ADMET) and toxicity prediction by komputer assisted technology (TOPKAT) analyses, all geranylated analogues (3a–g) showed no hepatotoxicity effect and were biodegradable, which indicated that they could be potentially safe drugs for treating inflammation.

CP-MLR/PLS Directed Structure-Activity Modeling of the HIV-1 RT Inhibitory Activity of 2,3-Diaryl-1,3-thiazolidin-4-ones

2004 ◽  
Vol 23 (4) ◽  
pp. 234-244 ◽  
Author(s):  
Yenamandra S. Prabhakar ◽  
V. Raja Solomon ◽  
Ravindra K. Rawal ◽  
Manish K. Gupta ◽  
S. B. Katti
Keyword(s):  
Inhibitory Activity ◽  
Structure Activity ◽  
Activity Modeling ◽  
Directed Structure ◽  
Hiv 1
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