Design and optimization of N-acylhydrazone pyrimidine derivatives as E. coli PDHc E1 inhibitors: Structure-activity relationship analysis, biological evaluation and molecular docking study

2017 ◽  
Vol 25 (20) ◽  
pp. 5652-5661 ◽  
Author(s):  
Haifeng He ◽  
Hongying Xia ◽  
Qin Xia ◽  
Yanliang Ren ◽  
Hongwu He
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Biological Evaluation ◽  
Activity Relationship ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Study ◽  
Design And Optimization ◽  
E Coli ◽  
Relationship Analysis ◽  
Structure Activity

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.

scholarly journals Novel Pyrimidine Derivatives as Potential Anticancer Agents: Synthesis, Biological Evaluation and Molecular Docking Study

2021 ◽  
Vol 22 (8) ◽  
pp. 3825
Author(s):  
Beata Tylińska ◽  
Benita Wiatrak ◽  
Żaneta Czyżnikowska ◽  
Aneta Cieśla-Niechwiadowicz ◽  
Elżbieta Gębarowska ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Topoisomerase Ii ◽  
Colon Adenocarcinoma ◽  
Docking Study ◽  
Biological Evaluation ◽  
Dermal Fibroblasts ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Study

In the present paper, new pyrimidine derivatives were designed, synthesized and analyzed in terms of their anticancer properties. The tested compounds were evaluated in vitro for their antitumor activity. The cytotoxic effect on normal human dermal fibroblasts (NHDF) was also determined. According to the results, all the tested compounds exhibited inhibitory activity on the proliferation of all lines of cancer cells (colon adenocarcinoma (LoVo), resistant colon adenocarcinoma (LoVo/DX), breast cancer (MCF-7), lung cancer (A549), cervical cancer (HeLa), human leukemic lymphoblasts (CCRF-CEM) and human monocytic (THP-1)). In particular, their feature stronger influence on the activity of P-glycoprotein of cell cultures resistant to doxorubicin than doxorubicin. Tested compounds have more lipophilic character than doxorubicin, which determines their affinity for the molecular target and passive transport through biological membranes. Moreover, the inhibitory potential against topoisomerase II and DNA intercalating properties of synthesized compounds were analyzed via molecular docking.

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