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In Silico Analysis and Experimental Validation of Active Compounds from Cichorium intybus L. Ameliorating Liver Injury.

ABSTRACT: This study aimed at investigating the possible mechanisms of hepatic protective activity of Cichorium intybus L. (chicory) in acute liver injury. Pathological observation, reactive oxygen species (ROS) detection and measurements of biochemical indexes on mouse models proved hepatic protective effect of Cichorium intybus L. Identification of active compounds in Cichorium intybus L. was executed through several methods including ultra performance liquid chromatography/time of flight mass spectrometry (UPLC-TOF-MS). Similarity ensemble approach (SEA) docking, molecular modeling, molecular docking, and molecular dynamics (MD) simulation were applied in this study to explore possible mechanisms of the hepato-protective potential of Cichorium intybus L. We then analyzed the chemical composition of Cichorium intybus L., and found their key targets. Furthermore, in vitro cytological examination and western blot were used for validating the efficacy of the selected compounds. In silico analysis and western blot together demonstrated that selected compound 10 in Cichorium intybus L. targeted Akt-1 in hepatocytes. Besides, compound 13 targeted both caspase-1 and Akt-1. These small compounds may ameliorate liver injury by acting on their targets, which are related to apoptosis or autophagy. The conclusions above may shed light on the complex molecular mechanisms of Cichorium intybus L. acting on hepatocytes and ameliorating liver injury.

SUBMITTER: Li GY

PROVIDER: S-EPMC4613303 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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In Silico Analysis and Experimental Validation of Active Compounds from Cichorium intybus L. Ameliorating Liver Injury.

Li Guo-Yu GY Zheng Ya-Xin YX Sun Fu-Zhou FZ Huang Jian J Lou Meng-Meng MM Gu Jing-Kai JK Wang Jin-Hui JH

International journal of molecular sciences 20150914 9

This study aimed at investigating the possible mechanisms of hepatic protective activity of Cichorium intybus L. (chicory) in acute liver injury. Pathological observation, reactive oxygen species (ROS) detection and measurements of biochemical indexes on mouse models proved hepatic protective effect of Cichorium intybus L. Identification of active compounds in Cichorium intybus L. was executed through several methods including ultra performance liquid chromatography/time of flight mass spectrome ...[more]

PMID: 26389883

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Project description:The present study aimed to determine the bioactive profile of various extracts of Cichorium intybus L. “hairy” roots. In particular, the total content of flavonoids as well as the reducing power, antioxidant and anti-inflammatory activity of the aqueous and ethanolic (70%) extracts were evaluated. The total content of flavonoids the ethanolic extract of the dry “hairy” root reached up to 121.3 mg (RE)/g, which was twofold greater than in the aqueous one. A total of 33 diverse polyphenols were identified by the LC-HRMS method. The experimental results showed a high amount of gallic (6.103 ± 0.008 mg/g) and caffeic (7.001 ± 0.068 mg/g) acids. In the “hairy” roots, the presence of rutin, apigenin, kaempferol, quercetin, and its derivatives was found in concentrations of 0.201±0.003 – 6.710±0.052 mg/g. The broad spectrum of pharmacological activities (antioxidant, anti-inflammatory, antimutagenic, anticarcinogenic, etc.) of the key flavonoids identified in the chicory “hairy” root extract was predicted by the General Unrestricted Structure-Activity Relationships algorithm based on in the substances detected in the extract. The evaluation of the antioxidant activity showed that the EC50 values of the ethanol and the aqueous extracts were 0.174 and 0.346 mg, respectively. Thus, the higher ability of the ethanol extract to scavenge the DPPH radical was observed. The calculated Michaelis and inhibition constants indicated that the ethanolic extract of C. intybus “hairy” roots is an efficient inhibitor of soybean 15-Lipoxygenase activity (IC50 = 84.13 ± 7.22 μM) in a mixed mechanism. Therefore, the obtained extracts could be the basis of herbal pharmaceuticals for the therapy of human diseases accompanied by oxidative stress and inflammation, including the pandemic coronavirus disease COVID-19. Graphical abstract Image 1 Highlights • Bioactive profile of Cichorium intybus L. ‘hairy’ roots extracts was determined.• Totally, ethanol extract contained flavonoids up to 121.3 mg (RE)/g.• 33 polyphenol compounds in the ethanol extract were identified.• Gallic and coffeic acids, routine, apigenin were quantified up to 7.0 mg/g.• High antioxidant and anti-inflammatory activities of the extract was predicted.

Dataset Information

In Silico Analysis and Experimental Validation of Active Compounds from Cichorium intybus L. Ameliorating Liver Injury.

Publications

In Silico Analysis and Experimental Validation of Active Compounds from Cichorium intybus L. Ameliorating Liver Injury.

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