Evaluation of antidiabetic activity of dietary phenolic compound chlorogenic acid in streptozotocin induced diabetic rats: Molecular docking, molecular dynamics, in silico toxicity, in vitro and in vivo studies

Singh, Amit Kumar; Rana, Harvesh Kumar; Singh, Vishal; Yadav, Tara Chand; Varadwaj, Pritish Kumar; Pandey, Abhay K.

doi:10.1016/j.compbiomed.2021.104462

Cited by 48 publications

(21 citation statements)

References 60 publications

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“…The experimental results showed that the IC50 values of acarbose for α-amylase and α-glucosidase were 16.45 and 23.36 μg/ml, respectively. While the IC50 values of CGA for α-amylase and α-glucosidase were 21.93 and 27.14 μg/ml, respectively, these data show the great potential of CGA in anti-diabetes ( 92 ). Furthermore, CGA promotes glucose uptake by upregulating glucose transporter 2 ( GLUT2 ) and phosphofructokinase (PFK), which in turn stimulates the oxidative phosphorylation of brown adipose tissue (BAT) and adenosine triphosphate, activates the thermogenesis of BAT, and promotes its release of fibroblast growth factor-2 (FGF2) endocrine.…”

Section: The Biological Activity and Mechanism Of Chlorogenic Acidmentioning

confidence: 81%

The Biological Activity Mechanism of Chlorogenic Acid and Its Applications in Food Industry: A Review

et al. 2022

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Chlorogenic acid (CGA), also known as coffee tannic acid and 3-caffeoylquinic acid, is a water-soluble polyphenolic phenylacrylate compound produced by plants through the shikimic acid pathway during aerobic respiration. CGA is widely found in higher dicotyledonous plants, ferns, and many Chinese medicine plants, which enjoy the reputation of “plant gold.” We have summarized the biological activities of CGA, which are mainly shown as anti-oxidant, liver and kidney protection, anti-bacterial, anti-tumor, regulation of glucose metabolism and lipid metabolism, anti-inflammatory, protection of the nervous system, and action on blood vessels. We further determined the main applications of CGA in the food industry, including food additives, food storage, food composition modification, food packaging materials, functional food materials, and prebiotics. With a view to the theoretical improvement of CGA, biological activity mechanism, and subsequent development and utilization provide reference and scientific basis.

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Section: The Biological Activity and Mechanism Of Chlorogenic Acidmentioning

confidence: 81%

The Biological Activity Mechanism of Chlorogenic Acid and Its Applications in Food Industry: A Review

et al. 2022

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“…In molecular docking, the following four key amino acids were involved in most complexes: Ser-241, Asp-242, Glu-277 and Glu-411. Glu-277 and Glu-411 of α-glycosidase have been reported in many studies to form hydrogen bonds with ligands to make the complex more stable [ 9 , 43 ]. In the present study, the RMSF values of the ligand-enzyme complexes at both Glu-277 and Glu-411 were relatively small, which also suggested that the ligands interact with Glu-277 and Glu-411 to make the complex more stable.…”

Section: Resultsmentioning

confidence: 99%

Water Caltrop (Trapa quadrispinosa Roxb.) Husk Improves Oxidative Stress and Postprandial Blood Glucose in Diabetes: Phenolic Profiles, Antioxidant Activities and α-Glycosidase Inhibition of Different Fractions with In Vitro and In Silico Analyses

Zhang

Cai

et al. 2022

Antioxidants

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The aim of this study was to investigate the phenolic profiles, antioxidant activities and α-glycosidase inhibitory activities of three different phenolic fractions from water caltrop (Trapa quadrispinosa Roxb.) husk and to further explore the predominant compounds and their mechanisms on α-glycosidase inhibition by virtual screening and molecular dynamics. A total of 29 substances were identified and quantified in this study. Tannins were the main constituents of water caltrop husk extract. All of the free phenolic (FP), esterified phenolic (EP) and insoluble-bound phenolic (BP) fractions exhibited good antioxidant activities, and the BP had the highest radical scavenging ability with IC50 values of 0.82 ± 0.12 μg/mL (ABTS) and 1.15 ± 0.02 μg/mL (DPPH), respectively (p < 0.05). However, compared with the EP and BP, the FP showed the strongest inhibition towards the α-glycosidase and the IC50 value of FP was 1.43 ± 0.12 μg/mL. The 1,2,6-trigalloylglucose and α-glycosidase complex had better root mean square deviations (RMSD) stability via molecular dynamics simulation study. Results obtained from this study may provide a good potential natural resource for the improvement of oxidative stress injury and blood glucose control in diabetes mellitus, which could expand the use of water caltrop husk and improve its economic value.

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“…In addition, we found that DESs extracts with higher contents of these phenolics (especially for procyanidin B1 and chlorogenic acid) showed stronger α-GIA than the other solvent extracts. Many researchers have confirmed that procyanidin B1, chlorogenic acid, and catechin, all have significant anti-diabetic activity in the treatment of streptozotocin-induced diabetic rats (41,42).…”

Section: Inhibitory Activity Against α-Glucosidasementioning

confidence: 99%

LC-Q-Orbitrap-MS/MS Characterization, Antioxidant Activity, and α-Glucosidase-Inhibiting Activity With In Silico Analysis of Extract From Clausena Indica (Datz.) Oliv Fruit Pericarps

Wang

et al. 2021

Front. Nutr.

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Clausena indica (Datz.) Oliv fruit pericarps (CIOPs) is an important agro-industrial by-product rich in active components. In this article, the effects of traditional and green deep eutectic solvents (DESs) on the high-performance liquid chromatography (HPLC) characterization, antioxidant activities, and α-glucosidase-inhibitory activity of phenolic extracts from CIOPs were investigated for the first time. The results showed that ChCl-Gly and Bet-CA had higher extraction efficiency for the total phenolic content (TPC, 64.14–64.83 mg GAE/g DW) and total flavonoid content (TFC, 47.83–48.11 mg RE/g DW) compared with the traditional solvents (water, methanol, and ethyl acetate). LC-Q-Orbitrap-MS/MS was adopted to identify the phenolic compositions of the CIOPs extracts. HPLC-diode array detection (HPLC-DAD) results indicated that arbutin, (–)-epigallocatechin, chlorogenic acid, procyanidin B1, (+)-catechin, and (–)-epicatechin were the major components for all extracts, especially for deep eutectic solvents (DESs). In addition, ChCl-Xyl and ChCl-Gly extracts showed higher antioxidant activities against 2,2-diphenyl-1-picrylhydrazyl (DPPH•), 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulphonic acid (ABTS+•), ferric reducing antioxidant power (FRAP), reducing power (RP), and cupric ion reducing antioxidant capacity (CUPRAC) than extracts extracted by other solvents. A strong α-glucosidase-inhibiting activity (IC50, 156.25-291.11 μg/ml) was found in three DESs extracts. Furthermore, in silico analysis of the major phenolics in the CIOPs extracts was carried out to explore their interactions with α-glucosidase. Multivariate analysis was carried out to determine the key factors affecting the antioxidant activity and α-glucosidase-inhibiting activity. In short, DES can be taken as a promising solvent for valorization and recovery of bioactive compounds from agro-industrial by-products. The results verified that CIOPs can be used as a prospective source rich in bio-active compounds applied in the food and pharmacy industries.

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Evaluation of antidiabetic activity of dietary phenolic compound chlorogenic acid in streptozotocin induced diabetic rats: Molecular docking, molecular dynamics, in silico toxicity, in vitro and in vivo studies

Cited by 48 publications

References 60 publications

The Biological Activity Mechanism of Chlorogenic Acid and Its Applications in Food Industry: A Review

The Biological Activity Mechanism of Chlorogenic Acid and Its Applications in Food Industry: A Review

Water Caltrop (Trapa quadrispinosa Roxb.) Husk Improves Oxidative Stress and Postprandial Blood Glucose in Diabetes: Phenolic Profiles, Antioxidant Activities and α-Glycosidase Inhibition of Different Fractions with In Vitro and In Silico Analyses

LC-Q-Orbitrap-MS/MS Characterization, Antioxidant Activity, and α-Glucosidase-Inhibiting Activity With In Silico Analysis of Extract From Clausena Indica (Datz.) Oliv Fruit Pericarps

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