scholarly journals An in silico study on antidiabetic activity of bioactive compounds in Euphorbia thymifolia Linn.

SpringerPlus ◽  
2016 ◽  
Vol 5 (1) ◽  
Author(s):  
T. Hoang Nguyen Vo ◽  
Ngan Tran ◽  
Dat Nguyen ◽  
Ly Le
Keyword(s):  
Bioactive Compounds ◽  
In Silico ◽  
Antidiabetic Activity ◽  
In Silico Study

scholarly journals An Integrated In Silico and In Vitro Assays of Dipeptidyl Peptidase-4 and α-Glucosidase Inhibition by Stellasterol from Ganoderma australe

2019 ◽  
Vol 87 (3) ◽  
pp. 21 ◽  
Author(s):  
Krisyanti Budipramana ◽  
Junaidin Junaidin ◽  
Komar Ruslan Wirasutisna ◽  
Yanatra Budi Pramana ◽  
Sukrasno Sukrasno
Keyword(s):  
In Silico ◽  
Dipeptidyl Peptidase ◽  
Antidiabetic Activity ◽  
Resonance Spectroscopy ◽  
Dipeptidyl Peptidase 4 ◽  
13C Nuclear Magnetic Resonance ◽  
Study Results ◽  
In Silico Study ◽  
Ganoderma Australe ◽  
Isolated Compound

Background: Ganoderma fungus is rich in terpenoids. These compounds are known for their anti-hyperglycemic activities. However, the study of terpenoids as the secondary metabolite from Ganoderma as a dipeptidyl peptidase-4 (DPP-4) inhibitor remains unexplored. In addition, we examined the α-glucosidase inhibition activity. Objective: This study aimed to isolate the major terpenoid from non-laccate Ganoderma and examined its inhibitor activity on DPP-4 and α-glucosidase enzymes, and its interaction. Methods: The compound was isolated using column chromatography from Ganoderma australe. The structure of the isolated compound was confirmed by 1H and 13C nuclear magnetic resonance spectroscopy, while the inhibitory activity was evaluated using an enzymatic assay. The interaction of the isolated compound with DPP-4 and α-glucosidase enzymes was investigated using an in silico study. Results: The isolated compound was identified as stellasterol; IC50 values for DPP-4 and α-glucosidase inhibitor were 427.39 µM and 314.54 µM, respectively. This study revealed that the inhibitory effect of stellasterol on DPP-4 enzyme is through hydrophobic interaction, while the α-glucosidase enzyme is due to the interaction with six amino acids of the enzyme. Conclusion: Stellasterol is the major component of the steroid from G. australe. Enzyme inhibitory assay and in silico study suggest that stellasterol may contribute antidiabetic activity with a mechanism closer to acarbose rather than to sitagliptin.

Identification of bioactive compounds and potential inhibitors for Breast cancer from Musa sapientum peel – An in vitro and in silico approach

2021 ◽  
Vol 16 (7) ◽  
pp. 180-196
Author(s):  
P. Sangavi ◽  
R. Rajapriya ◽  
Firthous Sannathul ◽  
K. Langeswaran ◽  
S. Gowtham Kumar
Keyword(s):  
Breast Cancer ◽  
Antimicrobial Activity ◽  
Antioxidant Activity ◽  
Bioactive Compounds ◽  
In Silico ◽  
Microbial Pathogens ◽  
Musa Sapientum ◽  
Anti Cancer ◽  
In Silico Study

In this study, the aqueous and ethanol extracts of Musa sapientum peel and pulp were investigated for phytochemical screening and antioxidant activity. Antimicrobial activity and Minimal Inhibitory Concentration (MIC) were analyzed against three different microbial pathogens. From the reported GCMS analysis, the selected compounds were subjected to anti-cancer activity against breast cancer using in silico study. The highest antioxidant activity, presence of secondary metabolites and microbial activity were observed in a significant range. MIC examination revealed that the three different microbial pathogens were sensitive for the peel extract. . In silico study, out of 7 selected compounds, 4 compounds exhibit the highest docking score, binding free energy and acceptable pharmaceutical properties. Molecular dynamics simulation was performed for the top two compounds and the resulting analysis explained the protein-ligand stability and the results concluded that the lead compounds possess the highest stability. From this study, it was concluded that the selective bioactive compounds from Musa sapientum peel exhibited significant antioxidant and antimicrobial activity through in vitro analysis and also the bioactive compounds possessed anti-cancer property which was revealed by in silico investigation.

scholarly journals Phytochemicals Target Growth Factor Receptors to Control Cancer: An In Silico Study

2021 ◽  
Author(s):  
Love Edet Mendie ◽  
S Hemalatha
Keyword(s):  
Growth Factor ◽  
Binding Energy ◽  
Bioactive Compounds ◽  
Anticancer Agents ◽  
In Silico ◽  
Growth Factor Receptors ◽  
Lipinski’S Rule ◽  
In Silico Study ◽  
Lipinski’S Rule Of Five ◽  
Cancerous Cells

Abstract Drug delivery in a safe manner is a major challenge in the drug development process. Growth factor receptors (GFRs) are known to have profound roles in the growth and progression of cancerous cells making these receptors a therapeutic target in the effective treatment of cancer. This work focused on exploring bioactive compounds that can target GFRs usingin-silico method. In this study, 50 bioactive compounds from different plant sources were screened as anticancer agent against GFRs using drug likeness parameters of Lipinski’s rule of five. The molecular docking was performed between phytochemicals and GFRs. Ligands with acceptable drug likeness and binding energy comparable to the standard drugs were further screened to determine their pharmacokinetic activities. This study showed phytochemicals with the binding energy comparable with the standard drugs (Dovitinb and Geftinib), while ADME, bioactivity score and bioavailability radar analysis gave further insight on these compounds as potent anticancer agents.

scholarly journals In-Silico Study of Olive’s (Olea europaea L) Bioactive Compounds as Anti-Cancer Agents

2019 ◽  
Vol 11 (2) ◽  
pp. 21-29
Author(s):  
S. Shahida ◽  
Mohammad Kuddusa ◽  
Mohd Kausara ◽  
Basil Alshammari ◽  
Musaabc Althaqafi ◽  
...  
Keyword(s):  
Bioactive Compounds ◽  
In Silico ◽  
Olea Europaea ◽  
Olea Europaea L ◽  
Anti Cancer ◽  
In Silico Study ◽  
Olea Europaéa

In Silico Study of Structural and Geometrical Requirements of Natural Sesquiterpene Lactones with Trypanocidal Activity

2013 ◽  
Vol 13 (10) ◽  
pp. 1407-1414 ◽  
Author(s):  
L. Fabian ◽  
V. Sulsen ◽  
F. Frank ◽  
S. Cazorla ◽  
E. Malchiodi ◽  
...  
Keyword(s):  
In Silico ◽  
Sesquiterpene Lactones ◽  
Trypanocidal Activity ◽  
In Silico Study

In Silico Study of 1, 4 Alpha Glucan Branching Enzyme and Substrate Docking Studies

2020 ◽  
Vol 17 (1) ◽  
pp. 40-50
Author(s):  
Farzane Kargar ◽  
Amir Savardashtaki ◽  
Mojtaba Mortazavi ◽  
Masoud Torkzadeh Mahani ◽  
Ali Mohammad Amani ◽  
...  
Keyword(s):  
Phylogenetic Tree ◽  
In Silico ◽  
Alpha Helix ◽  
In Silico Analysis ◽  
Glycogen Storage ◽  
Docking Studies ◽  
Random Coil ◽  
Special Topic ◽  
Industrial Biotechnology ◽  
In Silico Study

Background: The 1,4-alpha-glucan branching protein (GlgB) plays an important role in the glycogen biosynthesis and the deficiency in this enzyme has resulted in Glycogen storage disease and accumulation of an amylopectin-like polysaccharide. Consequently, this enzyme was considered a special topic in clinical and biotechnological research. One of the newly introduced GlgB belongs to the Neisseria sp. HMSC071A01 (Ref.Seq. WP_049335546). For in silico analysis, the 3D molecular modeling of this enzyme was conducted in the I-TASSER web server. Methods: For a better evaluation, the important characteristics of this enzyme such as functional properties, metabolic pathway and activity were investigated in the TargetP software. Additionally, the phylogenetic tree and secondary structure of this enzyme were studied by Mafft and Prabi software, respectively. Finally, the binding site properties (the maltoheptaose as substrate) were studied using the AutoDock Vina. Results: By drawing the phylogenetic tree, the closest species were the taxonomic group of Betaproteobacteria. The results showed that the structure of this enzyme had 34.45% of the alpha helix and 45.45% of the random coil. Our analysis predicted that this enzyme has a potential signal peptide in the protein sequence. Conclusion: By these analyses, a new understanding was developed related to the sequence and structure of this enzyme. Our findings can further be used in some fields of clinical and industrial biotechnology.

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