Identification of bioactive compounds and potential mechanisms of scutellariae radix-coptidis rhizoma in the treatment of atherosclerosis by integrating network pharmacology and experimental validation

Ji, Lanlan; Song, Ting; Ge, Chao; Wu, Qiao-Lan; Ma, Lifang; Chen, Xiubao; Chen, Ting; Chen, Qian; Chen, Zetao; Chen, Weida

doi:10.1016/j.biopha.2023.115210

Cited by 21 publications

(3 citation statements)

References 111 publications

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“…The Traditional Chinese Medicine Systems Pharmacology (TCMSP) is an online platform for web-based herbal pharmacology that encompasses the relationships between drugs, diseases, and targets . Utilizing the TCMSP database, we searched for herbal ingredients and screened for active components of Digitalis, defined by the criteria of an active molecule (DL) ≥ 0.18, indicating better pharmacological activity and oral bioavailability (OB) ≥ 30%. , We also consulted TCMSP for the protein targets of these screened active ingredients and supplemented their chemical composition and targets from the literature in CNKI and PubMed. In the UniProt database (), the protein targets were normalized using the species “Homo sapiens”.…”

Section: Methodsmentioning

confidence: 99%

“… 19 Utilizing the TCMSP database, we searched for herbal ingredients and screened for active components of Digitalis, defined by the criteria of an active molecule (DL) ≥ 0.18, indicating better pharmacological activity and oral bioavailability (OB) ≥ 30%. 20 , 21 We also consulted TCMSP for the protein targets of these screened active ingredients and supplemented their chemical composition and targets from the literature in CNKI and PubMed. In the UniProt database 22 ( ), the protein targets were normalized using the species “ Homo sapiens ”.…”

Section: Methodsmentioning

confidence: 99%

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Incorporating Network Pharmacology and Experimental Validation to Identify Bioactive Compounds and Potential Mechanisms of Digitalis in Treating Anaplastic Thyroid Cancer

Zhu,

Liang,

Guo

et al. 2024

ACS Omega

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Anaplastic thyroid cancer (ATC) is one of the most lethal malignant tumors for which there is no effective treatment. There are an increasing number of studies on herbal medicine for treating malignant tumors, and the classic botanical medicine Digitalis and its active ingredients for treating heart failure and arrhythmias have been revealed to have significant antitumor efficacy against a wide range of malignant tumors. However, the main components of Digitalis and the molecular mechanisms of its anti-ATC effects have not been extensively studied. Here, we screened the main components and core targets of Digitalis and verified the relationship between the active components and targets through network pharmacology, molecular docking, and experimental validation. These experiments showed that the active ingredients of Digitalis inhibit ATC cell activity and lead to ATC cell death through the apoptotic pathway.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Incorporating Network Pharmacology and Experimental Validation to Identify Bioactive Compounds and Potential Mechanisms of Digitalis in Treating Anaplastic Thyroid Cancer

Zhu,

Liang,

Guo

et al. 2024

ACS Omega

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“…(1) the protein originates from humans; (2) the structure of the protein is obtained through X-ray diffraction; (3) the resolution of the protein crystal structure is lower than 3 Å; and (4) the protein has been utilized for molecular docking in previous studies. Molecular docking and subsequent calculations were performed using AutoDockTools 1.5.7 and AutoDock Vina 4.2 (Ji et al, 2023). The docking process can be summarized as follows.…”

Section: Molecular Dockingmentioning

confidence: 99%

Investigating potential mechanisms of vitamin D against thyroid cancer via network pharmacology and experimental validation

Liu,

Hou,

Zhao

et al. 2024

Chem Biol Drug Des

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Thyroid cancer (TC) is one of the most common endocrine malignancies worldwide. Increasing evidence suggests that vitamin D (VD) has potential benefits in the treatment of TC. However, evidence regarding the targets and molecular mechanisms of VD in TC remains limited. In this study, we conducted network pharmacology, molecular docking, and experimental evaluation to explore the target genes, biological functions, and signaling pathways involved in this process. Network analysis revealed 77 potential target genes of VD against TC, and four hub target genes were identified: ESR1, KIT, CCND1, and PGR. Furthermore, we identified the biological processes (BP) and signaling pathways involving these potential target genes, and then determined the possible interaction between the hub targets and VD through molecular docking. Finally, through in vitro experiments, we found that VD effectively inhibits the proliferation of TC cells and downregulates the expression of the ESR1 gene. In conclusion, the effects of VD against TC involve multiple biological targets, BP, and signaling pathways. These findings provide scientific evidence for the application of VD in the treatment of TC.

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Unveiling the Mechanisms of Apoptosis Induction by Deep‐Sea‐Derived Polyketide‐Terpenoid Hybrids from Penicillium allii‐sativi: A Focus on Mitochondrial and mTOR Pathways

Xie,

Wu,

Zhang

et al. 2024

Chin. J. Chem.

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Comprehensive SummaryA chemical investigation of the deep‐sea‐derived fungus Penicillium allii‐sativi MCCC 3A00580 resulted in the discovery of four new meroterpenoids (1—4) and one related known co‐metabolite (5). These meroterpenoids showcase unique carbon skeletons featuring a common drimane sesquiterpene part with highly diverse polyketide units. Particularly, compound 1 incorporates a salicylic acid moiety while 2 possesses a rare peroxide bridge in the polyketide part. The structures of new compounds were assigned by extensive spectroscopic analysis, quantum calculations, and biogenetic considerations. Notably, 3 significantly blocked the mTOR signaling pathway, resulting in the arrest of cell cycle at G0‐G1 phase and triggering mitochondrial apoptosis in Hela cells. While the previously reported co‐metabolite macrophorin A (MPA) effectively triggered cell death in MDA‐MB‐231 cancer cells by activating apoptosis pathways involving death receptors, mitochondria, mTOR, and TNF.

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Identification of bioactive compounds and potential mechanisms of scutellariae radix-coptidis rhizoma in the treatment of atherosclerosis by integrating network pharmacology and experimental validation

Cited by 21 publications

References 111 publications

Incorporating Network Pharmacology and Experimental Validation to Identify Bioactive Compounds and Potential Mechanisms of Digitalis in Treating Anaplastic Thyroid Cancer

Incorporating Network Pharmacology and Experimental Validation to Identify Bioactive Compounds and Potential Mechanisms of Digitalis in Treating Anaplastic Thyroid Cancer

Investigating potential mechanisms of vitamin D against thyroid cancer via network pharmacology and experimental validation

Unveiling the Mechanisms of Apoptosis Induction by Deep‐Sea‐Derived Polyketide‐Terpenoid Hybrids from Penicillium allii‐sativi: A Focus on Mitochondrial and mTOR Pathways

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