Exploring the pharmacological mechanisms of Shuanghuanglian against T-cell acute lymphoblastic leukaemia through network pharmacology combined with molecular docking and experimental validation

Yang, You; Yan, Yang; Shen, Yunfu; Liu, Jing; Zeng, Yan; Wei, Chengming; Liu, Chunyan; Pan, Yan-Sha; Guo, Qulian; Zhong, Fangfang; Guo, Ling; Liu, Wenjun

doi:10.1080/13880209.2023.2168703

Cited by 8 publications

(3 citation statements)

References 46 publications

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“…We determined the appropriate box center coordinates and box size before docking. We also used pymol 2.3.4 software to draw the conformation with the lowest docking binding energy (Yang et al, 2023).…”

Section: Methodsmentioning

confidence: 99%

“…Molecular docking is a computational simulation method to study the interaction and affinity between small‐molecule drugs and their target protein receptors (Pinzi & Rastelli, 2019). Molecular docking can be used to further validate network pharmacology, and the two are used complementarily for drug studies (Yang et al, 2023). Molecular docking can be used to deeply understand the anxiolytic effect of 11‐ethoxyviburtinal.…”

Section: Introductionmentioning

confidence: 99%

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11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E₂/ERβ signaling pathways

Lyu,

Wei,

Yang

et al. 2023

Phytotherapy Research

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Anxiety disorder is a chronic and disabling psychiatric disorder that is more prevalent in females than in males. 11‐Ethoxyviburtinal is an iridoid extracted from Valeriana jatamansi Jones, which has anxiolytic potential. The aim of the present work was to study the anxiolytic efficacy and mechanism of 11‐ethoxyviburtinal in gender‐specific mice. We first evaluated the anxiolytic‐like efficacy of 11‐ethoxyviburtinal in chronic restraint stress (CRS) mice of different sexes through behavioral experiments and biochemical indexes. In addition, network pharmacology and molecular docking were used to predict potential targets and important pathways for the treatment of anxiety disorder with 11‐ethoxyviburtinal. Finally, the influence of 11‐ethoxyviburtinal on phosphoinositide‐3‐kinase (PI3K)/protein kinase B (Akt) signaling pathway, estrogen receptor β (ERβ) expression, and anxiety‐like behavior in mice was verified by western blotting, immunohistochemistry staining, antagonist intervention methods, and behavioral experiments. 11‐ethoxyviburtinal alleviated the anxiety‐like behaviors induced by CRS and inhibited neurotransmitter dysregulation and HPA axis hyperactivity. It inhibited the abnormal activation of the PI3K/Akt signaling pathway, modulated estrogen production, and promoted ERβ expression in mice. In addition, the female mice may be more sensitive to the pharmacological effects of 11‐ethoxyviburtinal. 11‐ethoxyviburtinal may exert its anxiolytic‐like effects through PI3K/Akt and E2/ERβ signaling pathways. Meanwhile, by comparing the male and female mice, gender differences may affect the therapy and development of anxiety disorder.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E₂/ERβ signaling pathways

Lyu,

Wei,

Yang

et al. 2023

Phytotherapy Research

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show abstract

“…Network pharmacology is an effective method to nd drug disease targets and predict whether there are common targets between the two, as well as the potential biological mechanisms of the common targets 24 . For example, the pharmacological mechanism of Shuanghuanglian against T-cell acute lymphoblastic leukemia was studied through network pharmacology 25 . To explore the mechanism of Danshen decoction in the treatment of ischemic heart disease through network pharmacology 26 .…”

Section: Introductionmentioning

confidence: 99%

Tomatidine improves liver fibrosis by promoting autophagy in hepatic stellate cells through the ERK/MAPK-mTOR-ULK1 pathway

Shen

Tang

et al. 2023

Preprint

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Liver fibrosis is caused by various liver diseases and eventually develops into liver cancer. Tomatidine (TD), an aglycone of α-tomatidine, is a major glycoalkaloid found in immature tomato fruits, leaves, and stems. In this study, we investigated that tomatidine may promote autophagy in hepatic stellate cells through the ERK/MAPK-mTOR-ULK1 signaling pathway to improve liver fibrosis and combined experimental validation and molecular docking to reveal the underlying mechanism. First, we found that tomatidine could inhibit the proliferation of hepatic stellate cells and the expression of fibrosis-related proteins α-smooth muscle actin (α-SMA) and collagen type I 1 gene (COL1A1) in LX2 cells. Tomatidine was found to promote the expression of autophagy-related proteins. Next, we performed a network pharmacology screen and found that among the targets of tomatidine and the common targets of tomatidine and liver fibrosis, no target related to autophagy was found in the current database. However, pharmacological studies of tomatidine have confirmed the existence of pro-autophagy pharmacological effects. Therefore, we used molecular docking to verify that tomatidine had good binding and affinity with autophagy-related targets. Further network pharmacological analysis showed that the MAPK signaling pathway may be involved in the biological process of tomatidine against hepatic stellate cells. We further verified the ERK/MAPK-mTOR-ULK1 pathway and found that tomatidine could promote autophagy in LX-2 cells by inhibiting the expression of P-ERK and P-mTOR and activating the expression of P-ULK1. Finally, molecular docking was performed to reveal the binding of tomatidine to the active sites of ERK, MAPK, mTOR, and ULK1.

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Screening potential antileukemia agents from duckweed: Integration of chemical profiling, network pharmacology, and experimental validation

Liu,

Huang,

Yang

et al. 2024

Phytochemical Analysis

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IntroductionThe identification of active dietary flavonoids in food is promising for novel drug discovery. The active ingredients of duckweed (a widely recognized food and herb with abundant flavonoids) that are associated with acute myeloid leukemia (AML) have yet to be identified, and their underlying mechanisms have not been elucidated.ObjectivesThe objective of this study was to identify novel constituents exhibiting antileukemia activity in duckweed through the integration of chemical profiling, network pharmacology, and experimental validation.MethodsFirst, high performance liquid chromatography‐tandem mass spectrometry (HPLC‐MS/MS) was used to characterize the primary constituents of duckweed. Subsequently, AML cell‐xenograft tumor models were used to validate the anticancer effect of duckweed extract. Furthermore, network pharmacology analysis was conducted to predict the potential active compounds and drug targets against AML. Lastly, based on these findings, two monomers (apiin and luteoloside) were selected for experimental validation.ResultsA total of 17 compounds, all of which are apigenin and luteolin derivatives, were identified in duckweed. The duckweed extract significantly inhibited AML cell growth in vivo. Furthermore, a total of 88 targets for duckweed against AML were predicted, with key targets including PTGS2, MYC, MDM2, VEGFA, CTNNB1, CASP3, EGFR, TP53, HSP90AA1, CCND1, MMP9, TNF, and MAPK1. GO and KEGG pathway enrichment analyses indicated that these targets were primarily involved in the apoptotic signaling pathway. Lastly, both apiin and luteoloside effectively induced apoptosis through CASP3 activation, and this effect could be partially reversed by a caspase inhibitor (Z‐VAD).ConclusionDuckweed extract has an antileukemic effect, and apiin derived from duckweed shows potential as a treatment for AML.

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Exploring the pharmacological mechanisms of Shuanghuanglian against T-cell acute lymphoblastic leukaemia through network pharmacology combined with molecular docking and experimental validation

Cited by 8 publications

References 46 publications

11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E₂/ERβ signaling pathways

11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E₂/ERβ signaling pathways

Tomatidine improves liver fibrosis by promoting autophagy in hepatic stellate cells through the ERK/MAPK-mTOR-ULK1 pathway

Screening potential antileukemia agents from duckweed: Integration of chemical profiling, network pharmacology, and experimental validation

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Exploring the pharmacological mechanisms of Shuanghuanglian against T-cell acute lymphoblastic leukaemia through network pharmacology combined with molecular docking and experimental validation

Cited by 8 publications

References 46 publications

11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E2/ERβ signaling pathways

11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E2/ERβ signaling pathways

Tomatidine improves liver fibrosis by promoting autophagy in hepatic stellate cells through the ERK/MAPK-mTOR-ULK1 pathway

Screening potential antileukemia agents from duckweed: Integration of chemical profiling, network pharmacology, and experimental validation

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Product

Resources

About

11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E₂/ERβ signaling pathways

11‐Ethoxyviburtinal improves chronic restraint stress‐induced anxiety‐like behaviors in gender‐specific mice via PI3K/Akt and E₂/ERβ signaling pathways