Flavonols and 4-thioflavonols as potential acetylcholinesterase and butyrylcholinesterase inhibitors: Synthesis, structure-activity relationship and molecular docking studies

2019 ◽  
Vol 91 ◽  
pp. 103124 ◽  
Author(s):  
Ehsan Ullah Mughal ◽  
Amina Sadiq ◽  
Jamshaid Ashraf ◽  
Muhammad Naveed Zafar ◽  
Sajjad Hussain Sumrra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Activity Relationship ◽  
Molecular Docking Studies ◽  
Structure Activity

Synthesis, structure-activity relationship and molecular docking studies of 3-O-flavonol glycosides as cholinesterase inhibitors

2018 ◽  
Vol 26 (12) ◽  
pp. 3696-3706 ◽  
Author(s):  
Ehsan Ullah Mughal ◽  
Asif Javid ◽  
Amina Sadiq ◽  
Shahzad Murtaza ◽  
Muhammad Naveed Zafar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cholinesterase Inhibitors ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Flavonol Glycosides ◽  
Activity Relationship ◽  
Molecular Docking Studies ◽  
Structure Activity

3D-QSAR and Molecular Docking Studies on Design Anti-Prostate Cancer Curcumin Analogues

2020 ◽  
Vol 16 (3) ◽  
pp. 245-256 ◽  
Author(s):  
Xi Meng ◽  
Lianhua Cui ◽  
Fucheng Song ◽  
Mingyuan Luan ◽  
Junjie Ji ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Biological Activity ◽  
Molecular Docking ◽  
Correlation Coefficient ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Activity Relationship ◽  
Molecular Docking Studies ◽  
Curcumin Analogs ◽  
Structure Activity

Background: Prostate cancer is one of the most common tumors in the world and the fifth leading cause of male cancer death. Although the treatment of localized androgen-dependent prostate cancer has been successful, the efficacy of androgen-independent metastatic disease is limited. Curcumin, a natural product, has been found to inhibit the proliferation of prostate cancer cells. Objective: To design curcumin analogs with higher biological activity and lower toxicity and side effects for the treatment of prostate cancer. Methods: In this study, the three dimensional-quantitative structure activity relationship (3DQSAR) and molecular docking studies were performed on 34 curcumin analogs as anti-prostate cancer compounds. We introduced OSIRIS Property Explorer to predict drug-related properties of newly designed compounds. Results: The optimum CoMSIA model exhibited statistically significant results: the cross-validated correlation coefficient q2 is 0.540 and non-cross-validated R2 value is 0.984. The external predictive correlation coefficient Rext 2 is 0.792. The information of structure-activity relationship can be obtained from the CoMSIA contour maps. In addition, the molecular docking study of the compounds for 3ZK6 as the protein target revealed important interactions between active compounds and amino acids. Conclusion: Compound 28i may be a new type of anti-prostate cancer drug with higher biological activity and more promising development.

Exploring the structure–activity relationship and interaction mechanism of flavonoids and α-glucosidase based on experimental analysis and molecular docking studies

2020 ◽  
Vol 11 (4) ◽  
pp. 3332-3350
Author(s):  
Hongjin Tang ◽  
Lin Huang ◽  
Chunyong Sun ◽  
Dongsheng Zhao
Keyword(s):  
Molecular Docking ◽  
Experimental Analysis ◽  
Interaction Mechanism ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Activity Relationship ◽  
Molecular Docking Studies ◽  
Integrated Method ◽  
Structure Activity

An integrated method was explored to investigate the structure–activity relationship and interaction mechanism between a library of natural flavonoids and α-glucosidase.

Sign in / Sign up

Export Citation Format

Share Document