Insights into the inhibitory activity and mechanism of action of flavonoids from the stems and branches of Acer mono Maxim. against α-glucosidase via kinetic analysis, molecular docking, and molecular dynamics simulations

Phong, Nguyen Viet; Yang, Seo Young; Min, Byung Sun; Kim, Jeong Ah

doi:10.1016/j.molstruc.2023.135188

Cited by 16 publications

(3 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Greater flexibility during the MD simulation is demonstrated by higher RMSF values 48 , 49 . Figure 5(C) shows that the RMSF value of the sEH-compound 19 complex was approximately 0.3 nm at residue Tyr383 and 0.45 nm at residues Leu408–Met419.…”

Section: Resultsmentioning

confidence: 99%

Insights into the inhibitory activities of neolignans and diarylnonanoid derivatives from nutmeg ( Myristica fragrans Houtt.) seeds on soluble epoxide hydrolase using in vitro and in silico approaches

Oanh,

Phong,

Min

et al. 2023

Journal of Enzyme Inhibition and Medicinal Chemistry

Self Cite

View full text Add to dashboard Cite

Two new neolignans, myrifralignans F–G ( 14 and 18 ), four new diarylnonanoid derivatives, myrifragranones A–D ( 21 – 24 ), and 18 known compounds were isolated and structurally elucidated from nutmeg ( Myristica fragrans Houtt.) seeds. The absolute configurations of these secondary metabolites were determined using the electronic circular dichroism technique. The inhibitory potential of these isolated compounds on soluble epoxide hydrolase (sEH) was investigated for the first time. Among them, malabaricones B and C ( 19 and 20 ) and four new compounds 21 – 24 displayed inhibitory activities against sEH, with IC 50 values ranging from 14.24 to 46.35 µM. Additionally, the binding mechanism, key binding interactions, stability, and dynamic behaviour of the active compounds with the sEH enzyme were analysed using in silico molecular docking and dynamics simulations. Our findings suggest that nutmeg could become a promising natural source for discovering and developing new sEH inhibitors.

show abstract

Section: Resultsmentioning

confidence: 99%

Insights into the inhibitory activities of neolignans and diarylnonanoid derivatives from nutmeg ( Myristica fragrans Houtt.) seeds on soluble epoxide hydrolase using in vitro and in silico approaches

Oanh,

Phong,

Min

et al. 2023

Journal of Enzyme Inhibition and Medicinal Chemistry

Self Cite

View full text Add to dashboard Cite

show abstract

“…The α-glucosidase assay was performed as previously described [20]. First, 130 µL of α-glucosidase (0.16 unit/mL) in 0.1 mM phosphate buffer (pH 6.8) was added to a 96-well plate with 20 µL of test compounds dissolved in dimethylsulfoxide.…”

Section: Evaluation Of the Inhibitory Activity Against α-Glucosidasementioning

confidence: 99%

“…α-Glucosidase is an enzyme classified as EC 3.2.1.20 and is a member of the glycoside hydrolase family [20]. Primarily, it is found in epithelial cells of the small intestine and plays an important role in the breakdown of disaccharides and oligosaccharides into monosaccharides thereby facilitating carbohydrate digestion [22].…”

Section: Inhibitory Activity Against α-Glucosidasementioning

confidence: 99%

Optimization of Ultrasonic-Assisted Extraction of α-Glucosidase Inhibitors from Dryopteris crassirhizoma Using Artificial Neural Network and Response Surface Methodology

Phong

Kim

et al. 2023

Metabolites

Self Cite

View full text Add to dashboard Cite

Dryopteris crassirhizoma Nakai is a plant with significant medicinal properties, such as anticancer, antioxidant, and anti-inflammatory activities, making it an attractive research target. Our study describes the isolation of major metabolites from D. crassirhizoma, and their inhibitory activities on α-glucosidase were evaluated for the first time. The results revealed that nortrisflavaspidic acid ABB (2) is the most potent α-glucosidase inhibitor, with an IC50 of 34.0 ± 0.14 μM. In addition, artificial neural network (ANN) and response surface methodology (RSM) were used in this study to optimize the extraction conditions and evaluate the independent and interactive effects of ultrasonic-assisted extraction parameters. The optimal extraction conditions are extraction time of 103.03 min, sonication power of 342.69 W, and solvent-to-material ratio of 94.00 mL/g. The agreement between the predicted models of ANN and RSM and the experimental values was notably high, with a percentage of 97.51% and 97.15%, respectively, indicating that both models have the potential to be utilized for optimizing the industrial extraction process of active metabolites from D. crassirhizoma. Our results could provide relevant information for producing high-quality extracts from D. crassirhizoma for functional foods, nutraceuticals, and pharmaceutical industries.

show abstract

The interaction mechanism of tepotinib and α-glucosidase: A prelude to control type 2 diabetes mellitus

Wang,

Xu,

Tao

et al. 2024

Arabian Journal of Chemistry

View full text Add to dashboard Cite

Insights into the inhibitory activity and mechanism of action of flavonoids from the stems and branches of Acer mono Maxim. against α-glucosidase via kinetic analysis, molecular docking, and molecular dynamics simulations

Cited by 16 publications

References 40 publications

Insights into the inhibitory activities of neolignans and diarylnonanoid derivatives from nutmeg ( Myristica fragrans Houtt.) seeds on soluble epoxide hydrolase using in vitro and in silico approaches

Insights into the inhibitory activities of neolignans and diarylnonanoid derivatives from nutmeg ( Myristica fragrans Houtt.) seeds on soluble epoxide hydrolase using in vitro and in silico approaches

Optimization of Ultrasonic-Assisted Extraction of α-Glucosidase Inhibitors from Dryopteris crassirhizoma Using Artificial Neural Network and Response Surface Methodology

The interaction mechanism of tepotinib and α-glucosidase: A prelude to control type 2 diabetes mellitus

Contact Info

Product

Resources

About