Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective

Patil, Shashank M.; Martiz, Reshma Mary; Ramu, Ramith; Shirahatti, Prithvi S.; Prakash, Ashwini; Kumar, B. R. Prashantha; Kumar, Naveen

doi:10.1080/07391102.2021.1971561

Cited by 40 publications

(52 citation statements)

References 35 publications

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“…For the molecular dynamics simulation, the docked conformations of protein and respective ligands with most negative binding affinity were selected, and the simulation was performed according to the study conducted by Patil et al (2021b) [ 24 ]. For the simulation, the GROMACS-2018.1 biomolecular software suite was utilised [ 25 ].…”

Section: Methodsmentioning

confidence: 99%

“…The outcomes of the molecular dynamics simulation were used to calculate the binding free energies of the protein–ligand complexes using the Molecular Mechanics/Poisson-Boltzmann Surface Area (MM-PBSA) technique, according to the previous study conducted by the authors Patil et al (2021b) [ 24 ]. It is another application of molecular dynamics simulations and thermodynamics for determining the extent of ligand binding with protein.…”

Section: Methodsmentioning

confidence: 99%

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Inhibitory Effect of Polyphenols from the Whole Green Jackfruit Flour against α-Glucosidase, α-Amylase, Aldose Reductase and Glycation at Multiple Stages and Their Interaction: Inhibition Kinetics and Molecular Simulations

et al. 2022

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For the first time, α-glucosidase, α-amylase, aldose reductase, and glycation at multiple stages inhibitory assays were used to explore the antidiabetic potential of whole unripe jackfruit (peel with pulp, flake, and seed). Two polyphenols (phenolic acids) with strong antihyperglycaemic activity were isolated from the methanol extract of whole jackfruit flour (MJ) using activity-guided repeated fractionation on a silica gel column chromatography. The bioactive compounds isolated were identified as 3-(3,4-Dihydroxyphenyl)-2-propenoic acid (caffeic acid: CA) and 4-Hydroxy-3,5-dimethoxybenzoic acid (syringic acid: SA) after various physicochemical and spectroscopic investigations. CA (IC50: 8.0 and 26.90 µg/mL) and SA (IC50: 7.5 and 25.25 µg/mL) were identified to inhibit α-glucosidase and α-amylase in a competitive manner with low Ki values. In vitro glycation experiments further revealed that MJ and its components inhibited each stage of protein glycation as well as the generation of intermediate chemicals. Furthermore, CA (IC50: 3.10) and SA (IC50: 3.0 µg/mL) inhibited aldose reductase effectively in a non-competitive manner, respectively. The binding affinity of these substances towards the enzymes examined has been proposed by molecular docking and molecular dynamics simulation studies, which may explain their inhibitory activities. The found potential of MJ in antihyperglycaemic activity via inhibition of α-glucosidase and in antidiabetic action via inhibition of the polyol pathway and protein glycation is more likely to be related to the presence of the phenolic compounds, according to our findings.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Inhibitory Effect of Polyphenols from the Whole Green Jackfruit Flour against α-Glucosidase, α-Amylase, Aldose Reductase and Glycation at Multiple Stages and Their Interaction: Inhibition Kinetics and Molecular Simulations

et al. 2022

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“…AutoDock Tools 1.5.6 was used to prepare the protein and ligand structures for docking simulation [ 19 ]. Protein and ligand preparation for the docking process were performed according to the previous study conducted by the authors [ 20 ]. Briefly, protein structure was cleaned to remove water and heteroatoms, followed by stabilizing with the addition of hydrogen atoms.…”

Section: Methodsmentioning

confidence: 99%

“…Out of 10 binding positions generated for each ligand, the first position with the zero root mean square deviation (RMSD) of atomic positions was considered to be highly valid, as it possesses the most negative binding affinity, indicating stronger binding interaction. The visualization of docking simulation was done using BIOVIA Discovery Studios Visualizer 2021, an open source visualizing GUI software [ 20 ].…”

Section: Methodsmentioning

confidence: 99%

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Comparative molecular docking and simulation analysis of molnupiravir and remdesivir with SARS-CoV-2 RNA dependent RNA polymerase (RdRp)

Patil¹,

Maruthi²,

Bajpe³

et al. 2021

Bioinformation

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Treatment of SARS-CoV-2 targeting its RNA dependent RNA polymerase (RdRp) is of current interest. Remdesivir has been approved for the treatment of COVID-19 around the world. However, the drug has been linked with pharmacological limitations like adverse effects and reduced efficiency. Nevertheless, recent advancements have depicted molnupiravir as an effective therapeutic agent to target the SARS-CoV-2 RdRp. The drug has cleared both in vitro and in vivo screening. It is in phase-III clinical trial. Nonetheless, there are no data on themolecular binding interaction of molnupiravir with RdRp. Therefore, it is of interest to report the binding interaction of molnupiravir using molecular docking. It is also of interest to show its stability during interaction using molecular dynamics and binding free energy calculations along with drug likeliness and pharmacokinetic properties in comparison with remdesivir.

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Quercetin: Potential antidiabetic effects through enzyme inhibition and starch digestibility

Günal‐Köroğlu,

Catalkaya,

Yusufoğlu

et al. 2024

Food Safety and Health

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Diabetes mellitus involves high blood sugar levels due to insufficient insulin action. Furthermore, enzymes such as α‐amylase and α‐glucosidase break down carbohydrates into glucose, leading to postprandial hyperglycemia. Flavonoids, particularly quercetin, inhibit these enzymes, slowing carbohydrate digestion and reducing glucose absorption. Quercetin has significant hypoglycemic effects with inhibitory concentration (IC50) values comparable to acarbose, a standard inhibitor, suggesting its potential as a natural alternative for diabetes management. In silico models, including molecular docking, molecular dynamics (MD) simulations, and quantitative structure‐activity relationship (QSAR) approaches, help researchers understand the molecular interactions of therapeutic agents. These techniques identify potential inhibitors, determine enzyme‐inhibitor structures, and calculate binding energies, correlating findings with in vitro or in vivo data. Molecular docking predicts molecular orientations, MD simulations offer insights into enzyme–inhibitor dynamics, and QSAR models predict inhibitory potential based on structural properties. Studies have shown that quercetin effectively inhibits α‐glucosidase and α‐amylase by forming hydrogen bonds with specific amino acid residues. Quercetin interacts with starches and reduces their digestibility, increases the formation of resistant starch, lowers the glycemic index, and inhibits digestive enzymes. Studies show that the effects of quercetin on starch digestion vary with concentration and type of starch, and its incorporation into foods such as bakery products, pasta, etc. can significantly decrease starch hydrolysis. The incorporation of quercetin into starch matrices may aid in the development of functional foods aimed at improving glycemic control.

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Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective

Cited by 40 publications

References 35 publications

Inhibitory Effect of Polyphenols from the Whole Green Jackfruit Flour against α-Glucosidase, α-Amylase, Aldose Reductase and Glycation at Multiple Stages and Their Interaction: Inhibition Kinetics and Molecular Simulations

Inhibitory Effect of Polyphenols from the Whole Green Jackfruit Flour against α-Glucosidase, α-Amylase, Aldose Reductase and Glycation at Multiple Stages and Their Interaction: Inhibition Kinetics and Molecular Simulations

Comparative molecular docking and simulation analysis of molnupiravir and remdesivir with SARS-CoV-2 RNA dependent RNA polymerase (RdRp)

Quercetin: Potential antidiabetic effects through enzyme inhibition and starch digestibility

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