scholarly journals A Mini-Review on Molecular Docking Studies and Pharmacological Activities of Stevia rebaudiana

2021 ◽  
Vol 33 (12) ◽  
pp. 2919-2923
Author(s):  
Bincy Raj ◽  
Sheena Merin Thomas ◽  
Suma Varghese ◽  
M. Gnana Ruba Priya ◽  
Soosamma John ◽  
...  

Stevia is a small perennial shrub belonging to the Astraceae family with approximately 240 species, which has been used as a natural sweetener. In addition to its sweetening property, it has medicinal values and other uses. Indigenous tribes of South America were using Stevia rebaudiana Bertoni for centuries for its medicinal value. Leaves of stevia produce diterpene glycosides (Stevioside and Rebaudiosides), non-nutritive, non-toxic, high-potency sweeteners. The traditional medicinal system is getting more and more appreciation nowadays, but the therapeutic targets for most of these medicines remain unclear, which slows down the novel drug discovery from these natural products. Computational molecular docking studies are effective tools, which are broadly utilized to identify therapeutic targets and interpret molecular aspects of the ligand-protein interactions during drug discovery. Thus, it also enables the extraordinary structural diversity of natural products to be harnessed in an effective manner. The aim of this article is to present a review on the molecular docking studies and pharmacological activities of steviol glycoside isolated from Stevia rebaudiana. In this article, the recently published papers about Stevia rebaudiana were reviewed, using scientific sites such as Mendeley, PubMed and Google Scholar.

2020 ◽  
Vol 17 (7) ◽  
pp. 873-883
Author(s):  
Pulabala Ramesh ◽  
Vankadari Srinivasa Rao ◽  
Puchakayala Muralidhar Reddy ◽  
Katragadda Suresh Babu ◽  
Mutheneni Srinivasa Rao

Background:: Most of the currently available pharmaceutical drugs are either natural products or analogues of natural products. Flavonoids are plant based natural polyphenolic compounds which exhibit a wide range of biological activities. Chrysin, a natural flavone, exhibits several biological activities like antiallergic, anti-inflammatory and anticancer. Many efforts were made to enhance the biological activity of chrysin. In continuation of our work on synthetic modifications of chrysin, amino-alcohol containing heterocyclic moiety is linked to chrysin at C (7) position to enhance its biological activity. Methods:: A series of new C (7) modified analogues of chrysin (3a-k) have been designed and synthesized in two steps. Chrysin, on reacting with epichlorohydrin in the presence of K2CO3 in DMF gave epoxide (2) which was made to react with cyclic secondary amines in the presence of LiBr to form the designed products (3a-k). All the synthesized compounds (3a-k) were well characterized by 1H NMR, 13C NMR and mass spectral data. The synthesized analogues (3a-k) were screened for their in vitro biological activities against a panel of bacterial and fungal strains. Molecular docking studies were also performed on these compounds with E. coli FabH (1HNJ) and S. cerevisiae (5EQB) enzymes, to support the observed biological activities. Results:: A series of new 2-hydroxy 3-amino chrysin derivatives (3a-k) were synthesized in two steps, starting with chrysin and their structures were characterized by spectral analysis. In vitro biological activities of these analogues against a panel of bacterial and fungal strains indicated that some of the derivatives manifested significant activities compared to standard drugs. Molecular docking and binding energy values were also correlated with experimental antimicrobial screening results. Lipinski’s “rule of five” is also obeyed by these analogues (3a-k) and exhibit drug-likeness. Conclusion:: In the present study, a series of new C (7) modified chrysin analogues (3a-k) were synthesized and tested for their in vitro antimicrobial activities. These biological studies indicated that some of the derivatives exhibited moderate to good antimicrobial activities compared to standard drugs. Molecular docking studies performed on these compounds correlated with the experimental antimicrobial activities. The results obtained in the study will be useful in establishing new drug entities to control the pathogenic epidemics.


2020 ◽  
Vol 5 (3) ◽  
pp. 254-264
Author(s):  
Gnanavel Sadhasivam

The severe form of respiratory disease (COVID-19), caused by SARS-COV-2 virus, has evolved into a pandemic is the defining global health crisis of our time and greatest challenge we have faced since second World War. Hence, the current situation demands an immediate need to explore all the possible therapeutic strategies that can be control spread of the diseases. We identified potent COVID-19 Mpro inhibitors based on molecular docking studies on 24 known antiviral natural compounds, which are from medicinal plants and marine sponges. The results revealed that 15 potential COVID-19 main protease inhibitors have been identified among the 24 natural compounds of plants and marine origin. The result further revealed that the selected natural products that has lower free binding energy is Halituline (-8.41 Kcal/mol). As these active compounds were extensively validated by molecular docking, the chance that at least few of these compounds could be bioactive is excellent.


2017 ◽  
Vol 25 (20) ◽  
pp. 5678-5691 ◽  
Author(s):  
Cherupally Dayakar ◽  
Buddana Sudheer Kumar ◽  
Galande Sneha ◽  
Gudem Sagarika ◽  
Koneru Meghana ◽  
...  

Author(s):  
Sowmya Suri ◽  
Rumana Waseem ◽  
Seshagiri Bandi ◽  
Sania Shaik

A 3D model of Cyclin-dependent kinase 5 (CDK5) (Accession Number: Q543f6) is generated based on crystal structure of P. falciparum PFPK5-indirubin-5-sulphonate ligand complex (PDB ID: 1V0O) at 2.30 Å resolution was used as template. Protein-ligand interaction studies were performed with flavonoids to explore structural features and binding mechanism of flavonoids as CDK5 (Cyclin-dependent kinase 5) inhibitors. The modelled structure was selected on the basis of least modeler objective function. The model was validated by PROCHECK. The predicted 3D model is reliable with 93.0% of amino acid residues in core region of the Ramachandran plot. Molecular docking studies with flavonoids viz., Diosmetin, Eriodictyol, Fortuneletin, Apigenin, Ayanin, Baicalein, Chrysoeriol and Chrysosplenol-D with modelled protein indicate that Diosmetin is the best inhibitor containing docking score of -8.23 kcal/mol. Cys83, Lys89, Asp84. The compound Diosmetin shows interactions with Cys83, Lys89, and Asp84.


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