Bergenin – a biologically active scaffold: Nanotechnological perspectives

2021 ◽  
Vol 21 ◽  
Author(s):  
Reecha Madaan ◽  
Rajeev K. Singla ◽  
Suresh Kumar ◽  
Ankit Kumar Dubey ◽  
Dinesh Kumar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Gallic Acid ◽  
Therapeutic Agent ◽  
Bioactive Compound ◽  
Antimicrobial Activities ◽  
Docking Studies ◽  
Biologically Active ◽  
Google Scholar ◽  
Activity Relationship ◽  
Structure Activity

: Bergenin, 4-O-methyl gallic acid glucoside, is a bioactive compound present in various plants belonging to different families. The present work compiles scattered information on pharmacology, structure activity relationship and nanotechnological aspects of bergenin, collected from various electronic databases such as Sci Finder, PubMed, Google scholar, etc. Bergenin has been reported to exhibit hepatoprotective, anti-inflammatory, anticancer, neuroprotective, antiviral and antimicrobial activities. Molecular docking studies have shown that isocoumarin pharmacophore of bergenin is essential for its bioactivities. Bergenin holds a great potential to be used as lead molecule and also as a therapeutic agent for development of more efficacious and safer semisynthetic derivatives. Nanotechnological concepts can be employed to overcome poor bioavailability of bergenin. Finally, it is concluded that bergenin can be emerged as clinically potential medicine in modern therapeutics.

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.

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.

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