<i>In Silico</i>
            Screening

Stumpfe, Dagmar; Geppert, Hanna; Bajorath, Jürgen

doi:10.1002/9780470584170.ch3

Cited by 2 publications

(2 citation statements)

References 121 publications

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“…Interestingly, a previous report has evaluated the anti-diabetic efficacy of natural sources or folk herbal medicines by targeting α-amylase activity [ 19 ]. Recently, in silico approaches have been integrated in drug discovery to expedite the process and reduce the expenses [ 20 ]. In our previous study, top-ten compounds i.e., 16-hydroxycleroda-3,13-dien-16,15-olide (HCD), actinodaphnine, antroquinonol, berberine, catechin, curcumin, docosanol, quercetin, rutin, and tetracorsanol were selected from a pool of 47 natural compounds chosen as potential inhibitors against α-glucosidase and α-amylase activities through molecular docking and enzymatic activity assays [ 21 ].…”

Section: Introductionmentioning

confidence: 99%

Hypoglycemic Efficacy of Docking Selected Natural Compounds against α-Glucosidase and α-Amylase

et al. 2018

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The inhibition of α-glucosidase and α-amylase is a clinical strategy for the treatment of type II diabetes, and herbal medicines have been reported to credibly alleviate hyperglycemia. Our previous study has reported some constituents from plant or herbal sources targeted to α-glucosidase and α-amylase via molecular docking and enzymatic measurement, but the hypoglycemic potencies in cell system and mice have not been validated yet. This study was aimed to elucidate the hypoglycemic efficacy of docking selected compounds in cell assay and oral glucose and starch tolerance tests of mice. All test compounds showed the inhibition of α-glucosidase activity in Caco-2 cells. The decrease of blood sugar levels of test compounds in 30 min and 60 min of mice after OGTT and OSTT, respectively and the decreased glucose levels of test compounds were significantly varied in acarbose. Taken altogether, in vitro and in vivo experiments suggest that selected natural compounds (curcumin, antroquinonol, HCD, docosanol, tetracosanol, rutin, and actinodaphnine) via molecular docking were confirmed as potential candidates of α-glucosidase and α-amylase inhibitors for treating diabetes.

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Section: Introductionmentioning

confidence: 99%

Hypoglycemic Efficacy of Docking Selected Natural Compounds against α-Glucosidase and α-Amylase

et al. 2018

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“…Recently, interest in natural cholinesterase, α-glucosidase, and α-amylase inhibitors is greatly increasing because the clinically available drugs are tagged with moderate to low effectiveness and a high cost and may display undesirable side effects, such as gastrointestinal complications and cardiovascular diseases and toxicities caused by chronic administration [ 18 , 19 , 20 ]. Computational and in silico approaches are relevant strategies in verifying enzyme inhibitory activities and are usually employed in combination with in vivo and in vitro studies as an integral part of the drug discovery and development process to expedite it and reduce its steps and expenses [ 16 , 21 , 22 ].…”

Section: Introductionmentioning

confidence: 99%

In Vitro and Molecular Docking Evaluation of the Anticholinesterase and Antidiabetic Effects of Compounds from Terminalia macroptera Guill. & Perr. (Combretaceae)

Feunaing,

Tamfu,

Gbaweng

et al. 2024

Molecules

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Alzheimer’s disease (AD) and diabetes are non-communicable diseases with global impacts. Inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) are suitable therapies for AD, while α-amylase and α-glucosidase inhibitors are employed as antidiabetic agents. Compounds were isolated from the medicinal plant Terminalia macroptera and evaluated for their AChE, BChE, α-amylase, and α-glucosidase inhibitions. From 1H and 13C NMR data, the compounds were identified as 3,3′-di-O-methyl ellagic acid (1), 3,3′,4′-tri-O-methyl ellagic acid-4-O-β-D-xylopyranoside (2), 3,3′,4′-tri-O-methyl ellagic acid-4-O-β-D-glucopyranoside (3), 3,3′-di-O-methyl ellagic acid-4-O-β-D-glucopyranoside (4), myricetin-3-O-rhamnoside (5), shikimic acid (6), arjungenin (7), terminolic acid (8), 24-deoxysericoside (9), arjunglucoside I (10), and chebuloside II (11). The derivatives of ellagic acid (1–4) showed moderate to good inhibition of cholinesterases, with the most potent being 3,3′-di-O-methyl ellagic acid, with IC50 values of 46.77 ± 0.90 µg/mL and 50.48 ± 1.10 µg/mL against AChE and BChE, respectively. The compounds exhibited potential inhibition of α-amylase and α-glucosidase, especially the phenolic compounds (1–5). Myricetin-3-O-rhamnoside had the highest α-amylase inhibition with an IC50 value of 65.17 ± 0.43 µg/mL compared to acarbose with an IC50 value of 32.25 ± 0.36 µg/mL. Two compounds, 3,3′-di-O-methyl ellagic acid (IC50 = 74.18 ± 0.29 µg/mL) and myricetin-3-O-rhamnoside (IC50 = 69.02 ± 0.65 µg/mL), were more active than the standard acarbose (IC50 = 87.70 ± 0.68 µg/mL) in the α-glucosidase assay. For α-glucosidase and α-amylase, the molecular docking results for 1–11 reveal that these compounds may fit well into the binding sites of the target enzymes, establishing stable complexes with negative binding energies in the range of −4.03 to −10.20 kcalmol−1. Though not all the compounds showed binding affinities with cholinesterases, some had negative binding energies, indicating that the inhibition was thermodynamically favorable.

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In Silico Screening

Cited by 2 publications

References 121 publications

Hypoglycemic Efficacy of Docking Selected Natural Compounds against α-Glucosidase and α-Amylase

Hypoglycemic Efficacy of Docking Selected Natural Compounds against α-Glucosidase and α-Amylase

In Vitro and Molecular Docking Evaluation of the Anticholinesterase and Antidiabetic Effects of Compounds from Terminalia macroptera Guill. & Perr. (Combretaceae)

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