ALKALINE PHOSPHATASES (APs), 2-SUBSTITUTED 7-TRIFLUOROMETHYL-THIADIAZOLOPYRIMIDONES [3,2-a] AS ALKALINE PHOSPHATASE INHIBITORS. SYNTHESIS, STRUCTURE ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDY

2020 ◽  
pp. 177-187
Author(s):  
Jafari Behzad ◽  
Mamadshoeva Sakina ◽  
Muattar Khalikova ◽  
Alijon Saidov ◽  
Shonavruz Samikhov ◽  
...  
Keyword(s):  
Alkaline Phosphatase ◽  
Molecular Docking ◽  
Docking Study ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Alkaline Phosphatases ◽  
Molecular Docking Study ◽  
Phosphatase Inhibitors ◽  
Structure Activity

scholarly journals 3D-QSAR, ADMET and Molecular Docking Study of a Series of 2-Substituted 1H-Benzimidazole-4-Carboxamide Derivatives Inhibitors Against Enteroviruses

2021 ◽  
Vol 12 (6) ◽  
pp. 8128-8143
Keyword(s):  
Molecular Docking ◽  
Cross Validation ◽  
3D Qsar ◽  
Docking Study ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Coxsackievirus A16 ◽  
Molecular Docking Study ◽  
Structure Activity ◽  
Coxsackievirus B

A series of bioactive benzimidazoles were theoretically evaluated for their effect against enteroviruses, particularly coxsackievirus B and coxsackievirus A16. The structure-activity relationship allowed to deduce a very efficient model that can be used as a reference for the synthesis of compounds against this type of virus. The model used is essentially based on the RML and NN method, and its validation was carried out using cross-validation. The results obtained by molecular docking and ADMET of compound 9 as an inhibitor of enterovirus A16 give the proposal of the drug of this series.

scholarly journals FLAVONES AND FLAVANONES AS ACHETYLCHOLINESTERASE INHIBITORS: THE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES

2021 ◽  
Vol 59 (4) ◽  
pp. 441
Author(s):  
Hoàng Thị Kim Dung ◽  
Hoang-Phuc Nguyen ◽  
Thi-Kim-Chi Huynh
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Docking Studies ◽  
Activity Relationship ◽  
Binding Modes ◽  
Flower Buds ◽  
Molecular Docking Study ◽  
Structure Activity ◽  
Relationship Of ◽  
Structure And Activity

Discovering and developing drugs to treat Alzheimer's disease (AD) have been a crucial target for many decades. According to a large number of later studies, acetylcholinesterase (AChE) plays an important role in AD treatment. On the other hand, flavonoids are natural compounds that possessed a wide variety of bioactivities, including the inhibitory activity on AChE. In this study, we reported the structure and activity relationship of flavone and flavanone derivatives that semi-synthesized and synthesized from flower buds of Styphnolobium japonicum (Leguminosae) and citrus peels against AChE. The results showed that the introducing of the new functional groups that leads to increasing 3-folds better AChE inhibition of compound Q2 and Q4 than that of the original. The molecular docking study was investigated in order to illuminate the experimental results and find their binding modes.

Sign in / Sign up

Export Citation Format

Share Document