A Perspective on the Effective Conduction of Functional-based Coaching Program on Diabetic Indonesian Communities

Ramu, Ramith; Patil, Shashank M.

doi:10.5001/omj.2021.80

Cited by 12 publications

(9 citation statements)

References 5 publications

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“…These reports indicate that isoeugenol may be used in in vitro and in vivo investigations. However, phytocompounds could be used as alternative therapeutics due to their minimal adverse effects on the human metabolism [ 48 , 49 , 50 ]. Table 9 depicts the druglikeness and pharmacokinetic properties of the representative compounds, whereas Figure 9 shows their pharmacokinetic mapping.…”

Section: Resultsmentioning

confidence: 99%

Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from Ocimum tenuiflorum: A Combination of Pharmacokinetics and Molecular Modelling Approaches

et al. 2022

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In the present study, the anti-diabetic potential of Ocimum tenuiflorum was investigated using computational techniques for α-glucosidase, α-amylase, aldose reductase, and glycation at multiple stages. It aimed to elucidate the mechanism by which phytocompounds of O. tenuiflorum treat diabetes mellitus using concepts of druglikeness and pharmacokinetics, molecular docking simulations, molecular dynamics simulations, and binding free energy studies. Isoeugenol is a phenylpropene, propenyl-substituted guaiacol found in the essential oils of plants. During molecular docking modelling, isoeugenol was found to inhibit all the target enzymes, with a higher binding efficiency than standard drugs. Furthermore, molecular dynamic experiments revealed that isoeugenol was more stable in the binding pockets than the standard drugs used. Since our aim was to discover a single lead molecule with a higher binding efficiency and stability, isoeugenol was selected. In this context, our study stands in contrast to other computational studies that report on more than one compound, making it difficult to offer further analyses. To summarize, we recommend isoeugenol as a potential widely employed lead inhibitor of α-glucosidase, α-amylase, aldose reductase, and glycation based on the results of our in silico studies, therefore revealing a novel phytocompound for the effective treatment of hyperglycemia and diabetes mellitus.

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Section: Resultsmentioning

confidence: 99%

Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from Ocimum tenuiflorum: A Combination of Pharmacokinetics and Molecular Modelling Approaches

et al. 2022

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“…A similar pattern of results was obtained in the case of the SASA plots. The protein backbone atoms were predicted with a SASA value of 350 nm 2 , whereas the protein-acarbose and the protein-molecule plots were both found within a SASA value range of 225-250 nm 2 . During the ligand-hydrogen bond analysis, the molecule was found to have more hydrogen bonds (9), in comparison with the acarbose (3).…”

Section: Molecular Dynamics Simulationmentioning

confidence: 96%

“…Diabetes mellitus is a common chronic metabolic condition that causes high blood sugar levels due to damage to the specialized cells (islets of Langerhans) that produce insulin in the human body. Diabetic individuals either do not produce enough insulin or cannot use it effectively [1,2]. Hyperglycemia is caused by a malfunction that causes high blood glucose levels in the body.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Characterization, Hirshfeld Surface Analysis, Crystal Structure and Molecular Modeling Studies of 1-(4-(Methoxy(phenyl)methyl)-2-methylphenoxy)butan-2-one Derivative as a Novel α-Glucosidase Inhibitor

Shivanna¹,

Patil

Mallikarjunaswamy

et al. 2022

Crystals

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The crystal compound was synthesized and characterized using conventional analytical techniques. The compound C19H21O3 crystallizes in a monoclinic crystal system with the space group P21/c. The crystal structure is stabilized by C-H…O interactions. The structure is further reinforced by π-π interactions. During in vitro inhibition of α-glucosidase, the crystal compound exhibited a significant inhibition of the enzyme (IC50: 10.30 ± 0.25 µg/mL) in comparison with the control, acarbose (IC50: 12.00 ± 0.10 µg/mL). Molecular docking studies were carried out for the crystal compound with the α-glucosidase protein model, which demonstrated that the crystal molecule has a good binding affinity (−10.8 kcal/mol) compared with that of acarbose (−8.2 kcal/mol). The molecular dynamics simulations and binding free energy calculations depicted the stability of the crystal molecule throughout the simulation period (100 ns). Further, a Hirshfeld analysis was carried out in order to understand the packing pattern and intermolecular interactions. The energy difference between the frontier molecular orbitals (FMO) was 4.95 eV.

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“…In addition, ligand hydrogen bonds that existed during the whole simulation period are also evaluated as they differ in each frame. 20,21 A total of 6 simulations using the protein alone as well as in complex with the compound 6b and acarbose were run in this investigation at 100 ns time.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

“…Those with diabetes cannot utilize their insulin effectively or do not create enough of it. 20,21 Less insulin, hyperglycemia, or high blood sugar levels are produced by the pancreas' malfunctioning betacells, which increases the risk of type 2 diabetes mellitus (T2DM). 22,23 In this case, the carbohydrate digesting enzymes [-glucosidase (AGS) and -amylase (AMS)] are primarily responsible for the rise in hyperglycemia.…”

Section: Paper Synthesismentioning

confidence: 99%

Stereoselective Synthesis of Highly Functionalized Aminobenzothiazole-Fused Spirooxindole Derivatives: in silico and in vitro Anti-Diabetic Studies

Velmathi,

Nivetha,

Patil

et al. 2023

Synthesis

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A series of highly functionalized spirooxindole pyrrolizidine/pyrrolothiazole derivatives have been synthesized by the three-component 1,3-dipolar cycloaddition reaction of benzothiazolyl amides with isatin-based azomethine ylides. The pharmacologically significant spirooxindole derivatives bearing one quaternary carbon and four stereocenters were obtained in excellent yields (up to 93%). The compounds were screened for their anti-diabetic activity against two enzymes, α-glucosidase and α-amylase. The results exhibited potent inhibitory activity against these enzymes, especially N-(benzo[d]thiazol-2-yl)-5-fluoro-2-oxo-7′-phenyl-1′,6′,7′,7a′-tetrahydro-3′H-spiro[indoline-3,5′-pyrrolo[1,2-c]thiazole]-6′-carboxamide (6b), which showed excellent activity compared to the standard acarbose. Molecular docking against the receptors showed excellent interactions of the synthesized compounds in a similar way to acarbose. Further, the docking results of the spirooxindole pyrrolothiazole (6b) evinced the strong binding interactions of the compound with the receptors. Additionally, molecular dynamics simulations were carried out and confirmed the stability of the spirooxindole pyrrolothiazole (6b) in the active pockets of enzymes over 100 ns.

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A Perspective on the Effective Conduction of Functional-based Coaching Program on Diabetic Indonesian Communities

Cited by 12 publications

References 5 publications

Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from Ocimum tenuiflorum: A Combination of Pharmacokinetics and Molecular Modelling Approaches

Phyto-Computational Intervention of Diabetes Mellitus at Multiple Stages Using Isoeugenol from Ocimum tenuiflorum: A Combination of Pharmacokinetics and Molecular Modelling Approaches

Synthesis, Characterization, Hirshfeld Surface Analysis, Crystal Structure and Molecular Modeling Studies of 1-(4-(Methoxy(phenyl)methyl)-2-methylphenoxy)butan-2-one Derivative as a Novel α-Glucosidase Inhibitor

Stereoselective Synthesis of Highly Functionalized Aminobenzothiazole-Fused Spirooxindole Derivatives: in silico and in vitro Anti-Diabetic Studies

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