Elucidating the inhibitory mechanism of yeast α-glucosidase by phytocompounds from Scoparia dulcis through in vitro and in silico approach

Antidiabetic activity of herb Scoparia dulcis Linn (SD) used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro α-glucosidase inhibitory effects of SD aqueous extract and its kinetics were investigated and in silico analysis was carri...

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Published inJournal of biomolecular structure & dynamics Vol. 41; no. 6; pp. 2574 - 2586
Main Authors Murugan, Gopinath, Rajkumar, Divya Sangeetha, Kaliyaperumal, Malarvizhi, Ramdoss, Ramya, Natarajan, Sasirekha, Padmanaban, Rajashree
Format Journal Article
LanguageEnglish
Published England Taylor & Francis 13.04.2023
Subjects
alpha-Glucosidases - chemistry
betulunic acid
enzyme kinetics
Hypoglycemic Agents - pharmacology
molecular docking
Molecular Docking Simulation
Saccharomyces cerevisiae
scopadulcic acid B
Scoparia - metabolism
Scoparia dulcis
α-glucosidase
α-glucosidase
molecular docking
scopadulcic acid B
betulunic acid
enzyme kinetics
Scoparia dulcis
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Abstract Antidiabetic activity of herb Scoparia dulcis Linn (SD) used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro α-glucosidase inhibitory effects of SD aqueous extract and its kinetics were investigated and in silico analysis was carried out. SD showed potent inhibition of α-glucosidase with low IC 50 value (30 μg/mL). Enzyme kinetics analysis revealed the inhibition to be a mixed type of inhibition. From literature screening, we found that six compounds of SD to exhibit potent anti-diabetic activity, namely apigenin, betulinic acid, hispidulin, luteolin, scopadulcic-acid-B and scutellarein. These compounds were subjected to molecular docking. Docking studies revealed scopadulcic acid B and betulunic acid to show optimum binding constant and low free energy. Molecular dynamics simulation was carried out to further understand the interaction and stability between glucosidase and ligands of SD. Taken together, the study reveals that the potency of SD is due to synergistic effect of active phytochemicals in it and suggest that their properties can be utilized for anti-diabetic treatment strategies. Communicated by Ramaswamy H. Sarma
AbstractList Antidiabetic activity of herb used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro α-glucosidase inhibitory effects of aqueous extract and its kinetics were investigated and in silico analysis was carried out. showed potent inhibition of α-glucosidase with low IC value (30 μg/mL). Enzyme kinetics analysis revealed the inhibition to be a mixed type of inhibition. From literature screening, we found that six compounds of to exhibit potent anti-diabetic activity, namely apigenin, betulinic acid, hispidulin, luteolin, scopadulcic-acid-B and scutellarein. These compounds were subjected to molecular docking. Docking studies revealed scopadulcic acid B and betulunic acid to show optimum binding constant and low free energy. Molecular dynamics simulation was carried out to further understand the interaction and stability between glucosidase and ligands of . Taken together, the study reveals that the potency of is due to synergistic effect of active phytochemicals in it and suggest that their properties can be utilized for anti-diabetic treatment strategies.Communicated by Ramaswamy H. Sarma.
Antidiabetic activity of herb Scoparia dulcis Linn (SD) used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro α-glucosidase inhibitory effects of SD aqueous extract and its kinetics were investigated and in silico analysis was carried out. SD showed potent inhibition of α-glucosidase with low IC 50 value (30 μg/mL). Enzyme kinetics analysis revealed the inhibition to be a mixed type of inhibition. From literature screening, we found that six compounds of SD to exhibit potent anti-diabetic activity, namely apigenin, betulinic acid, hispidulin, luteolin, scopadulcic-acid-B and scutellarein. These compounds were subjected to molecular docking. Docking studies revealed scopadulcic acid B and betulunic acid to show optimum binding constant and low free energy. Molecular dynamics simulation was carried out to further understand the interaction and stability between glucosidase and ligands of SD. Taken together, the study reveals that the potency of SD is due to synergistic effect of active phytochemicals in it and suggest that their properties can be utilized for anti-diabetic treatment strategies. Communicated by Ramaswamy H. Sarma
Antidiabetic activity of herb Scoparia dulcis Linn (SD) used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro α-glucosidase inhibitory effects of SD aqueous extract and its kinetics were investigated and in silico analysis was carried out. SD showed potent inhibition of α-glucosidase with low IC50value (30 μg/mL). Enzyme kinetics analysis revealed the inhibition to be a mixed type of inhibition. From literature screening, we found that six compounds of SD to exhibit potent anti-diabetic activity, namely apigenin, betulinic acid, hispidulin, luteolin, scopadulcic-acid-B and scutellarein. These compounds were subjected to molecular docking. Docking studies revealed scopadulcic acid B and betulunic acid to show optimum binding constant and low free energy. Molecular dynamics simulation was carried out to further understand the interaction and stability between glucosidase and ligands of SD. Taken together, the study reveals that the potency of SD is due to synergistic effect of active phytochemicals in it and suggest that their properties can be utilized for anti-diabetic treatment strategies.Communicated by Ramaswamy H. Sarma.Antidiabetic activity of herb Scoparia dulcis Linn (SD) used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro α-glucosidase inhibitory effects of SD aqueous extract and its kinetics were investigated and in silico analysis was carried out. SD showed potent inhibition of α-glucosidase with low IC50value (30 μg/mL). Enzyme kinetics analysis revealed the inhibition to be a mixed type of inhibition. From literature screening, we found that six compounds of SD to exhibit potent anti-diabetic activity, namely apigenin, betulinic acid, hispidulin, luteolin, scopadulcic-acid-B and scutellarein. These compounds were subjected to molecular docking. Docking studies revealed scopadulcic acid B and betulunic acid to show optimum binding constant and low free energy. Molecular dynamics simulation was carried out to further understand the interaction and stability between glucosidase and ligands of SD. Taken together, the study reveals that the potency of SD is due to synergistic effect of active phytochemicals in it and suggest that their properties can be utilized for anti-diabetic treatment strategies.Communicated by Ramaswamy H. Sarma.
Author Murugan, Gopinath
Padmanaban, Rajashree
Ramdoss, Ramya
Natarajan, Sasirekha
Kaliyaperumal, Malarvizhi
Rajkumar, Divya Sangeetha
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Keywords α-glucosidase
molecular docking
scopadulcic acid B
betulunic acid
enzyme kinetics
Scoparia dulcis
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Snippet Antidiabetic activity of herb Scoparia dulcis Linn (SD) used in traditional medicine is well established, yet, the molecular mechanism is not understood. In...
Antidiabetic activity of herb used in traditional medicine is well established, yet, the molecular mechanism is not understood. In this study, in vitro...
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SubjectTerms alpha-Glucosidases - chemistry
betulunic acid
enzyme kinetics
Hypoglycemic Agents - pharmacology
molecular docking
Molecular Docking Simulation
Saccharomyces cerevisiae
scopadulcic acid B
Scoparia - metabolism
Scoparia dulcis
α-glucosidase
Title Elucidating the inhibitory mechanism of yeast α-glucosidase by phytocompounds from Scoparia dulcis through in vitro and in silico approach
URI https://www.tandfonline.com/doi/abs/10.1080/07391102.2022.2035820
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Volume 41
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