DCABM-TCM: A Database of Constituents Absorbed into the Blood and Metabolites of Traditional Chinese Medicine

Liu, Jinying; Fu, Bangze; Chen, Ruzhen; Jiang, Jianzhou; Chen, He; Li, Runa; X, Lin; Yuan, Liying; Chen, Xue-Tai; Zhang, Jing; Li, Honglei; Guo, Shuzhen; Guo, Feifei; Guo, Jiachen; Yuan, Ling; Qi, Yanmei; Yu, Biyue; Xu, Feng; Dong, Lixin; Liu, Zhongyang

doi:10.1021/acs.jcim.3c00365

Cited by 7 publications

(2 citation statements)

References 46 publications

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“…Hence, the ethyl acetate compound exhibits a specific therapeutic impact on rats with ALI, demonstrating a clear dependence on dosage. The serum pharmacochemistry of TCM was designed to screen the efficacy material base of TCMs from the constituents absorbed into the blood after oral administration [ 33 , 34 ]. Thus the hypothesis suggests that the pharmacodynamic components of AJH, including bergenin, quercetin, epigallocatechingallate, rutin, cianidanol, myricitrin, ethyl gallate, kaempferol, taxifolin, cynaroside, myricetin, fraxetin, astilbin, and 13 other components ( Figure 10 ), may have an effect when combined with serum medicinal chemistry [ 18 ].…”

Section: Discussionmentioning

confidence: 99%

Discovery of the Active Compounds of the Ethyl Acetate Extract Site of Ardisia japonica (Thunb.) Blume for the Treatment of Acute Lung Injury

Sun,

Liu,

Zhao

et al. 2024

Molecules

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The objective of this study was to identify and evaluate the pharmacodynamic constituents of Ardisiae Japonicae Herba (AJH) for the treatment of acute lung injury (ALI). To fully analyze the chemical contents of various extraction solvents (petroleum ether site (PE), ethyl acetate site (EA), n-butanol site (NB), and water site (WS)) of AJH, the UPLC–Orbitrap Fusion–MS technique was employed. Subsequently, the anti-inflammatory properties of the four extracted components of AJH were assessed using the lipopolysaccharide (LPS)-induced MH-S cellular inflammation model. The parts that exhibited anti-inflammatory activity were identified. Additionally, a technique was developed to measure the levels of specific chemical constituents in the anti-inflammatory components of AJH. The correlation between the “anti-inflammatory activity” and the constituents was analyzed, enabling the identification of a group of pharmacodynamic components with anti-inflammatory properties. ALI model rats were created using the tracheal drip LPS technique. The pharmacodynamic indices were evaluated for the anti-inflammatory active portions of AJH. The research revealed that the PE, EA, NB, and WS extracts of AJH included 215, 289, 128, and 69 unique chemical components, respectively. Additionally, 528 chemical components were discovered after removing duplicate values from the data. The EA exhibited significant anti-inflammatory activity in the cellular assay. A further analysis was conducted to determine the correlation between anti-inflammatory activity and components. Seventeen components, such as caryophyllene oxide, bergenin, and gallic acid, were identified as potential pharmacodynamic components with anti-inflammatory activity. The pharmacodynamic findings demonstrated that the intermediate and high doses of the EA extract from AJH exhibited a more pronounced effect in enhancing lung function, blood counts, and lung histology in a way that depended on the dosage. To summarize, when considering the findings from the previous study on the chemical properties of AJH, it was determined that the EA contained a group of 13 constituents that primarily contributed to its pharmacodynamic effects against ALI. The constituents include bergenin, quercetin, epigallocatechingallate, and others.

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Section: Discussionmentioning

confidence: 99%

Discovery of the Active Compounds of the Ethyl Acetate Extract Site of Ardisia japonica (Thunb.) Blume for the Treatment of Acute Lung Injury

Sun,

Liu,

Zhao

et al. 2024

Molecules

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“…Bioactive components of UR-AP were identified using the TCMSP (http://tcmspw.com/tcmsp.php) (Ru et al, 2014), TCMID (http://119.3.41.228:8000/tcmid/) (Huang et al, 2018), and DCABM-TCM (http://bionet.ncpsb.org.cn/dcabm-tcm/) (Liu et al, 2023). The ADME model, alongside published literature (Bai et al, 2021a;Bai et al, 2021b;Zhai et al, 2021;Liu et al, 2022), guided the setting of thresholds for oral bioavailability (OB) ≥ 30% and drug-likeness (DL) ≥ 0.18 to screen for bioactive components.…”

Section: Identification Of Bioactive Components In Ur-apmentioning

confidence: 99%

Elucidating the anti-hypertensive mechanisms of Uncaria rhynchophylla-Alisma plantago-aquatica L: an integrated network pharmacology, cluster analysis, and molecular docking approach

Yin,

Zhang,

Liu

et al. 2024

Front. Chem.

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Background: With the increasing global prevalence of hypertension, a condition that can severely affect multiple organs, there is a growing need for effective treatment options. Uncaria rhynchophylla-Alisma plantago-aquatica L. (UR-AP) is a traditional drug pair used for treating hypertension based on the liver-kidney synergy concept. However, the detailed molecular mechanisms underlying its efficacy remain unclear.Methods: This study utilized an integrative approach combining network pharmacology, cluster analysis, and molecular docking to uncover the bioactive components and targets of UR-AP in the treatment of hypertension. Initially, we extracted data from public databases to identify these components and targets. A Protein-Protein Interaction (PPI) network was constructed, followed by enrichment analysis to pinpoint the bioactive components, core targets, and pivotal pathways. Cluster analysis helped in identifying key sub-networks and hypothesizing primary targets. Furthermore, molecular docking was conducted to validate the interaction between the core targets and major bioactive components, thus confirming their potential efficacy in hypertension treatment.Results: Network pharmacological analysis identified 58 bioactive compounds in UR-AP, notably quercetin, kaempferol, beta-sitosterol (from Uncaria rhynchophylla), and Alisol B, alisol B 23-acetate (from Alisma plantago-aquatica L.), as pivotal bioactives. We pinpointed 143 targets common to both UR-AP and hypertension, highlighting MAPK1, IL6, AKT1, VEGFA, EGFR, and TP53 as central targets involved in key pathways like diastolic and endothelial function, anti-atherosclerosis, AGE-RAGE signaling, and calcium signaling. Cluster analysis emphasized IL6, TNF, AKT1, and VEGFA’s roles in atherosclerosis and inflammation. Molecular docking confirmed strong interactions between these targets and UR-AP’s main bioactives, underscoring their therapeutic potential.Conclusion: This research delineates UR-AP’s pharmacological profile in hypertension treatment, linking traditional medicine with modern pharmacology. It highlights key bioactive components and their interactions with principal targets, suggesting UR-AP’s potential as a novel therapeutic option for hypertension. The evidence from molecular docking studies supports these interactions, indicating the relevance of these components in affecting hypertension pathways. However, the study acknowledges its limitations, including the reliance on in silico analyses and the need for in vivo validation. These findings pave the way for future clinical research, aiming to integrate traditional medicine insights with contemporary scientific approaches for developing innovative hypertension therapies.

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Quality markers of Guchang Zhixie pills based on multicomponent qualitative and quantitative analysis combined with network pharmacology and chemometric analysis

Zhang,

Qu,

Lei

et al. 2024

Journal of Pharmaceutical and Biomedical Analysis

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DCABM-TCM: A Database of Constituents Absorbed into the Blood and Metabolites of Traditional Chinese Medicine

Cited by 7 publications

References 46 publications

Discovery of the Active Compounds of the Ethyl Acetate Extract Site of Ardisia japonica (Thunb.) Blume for the Treatment of Acute Lung Injury

Discovery of the Active Compounds of the Ethyl Acetate Extract Site of Ardisia japonica (Thunb.) Blume for the Treatment of Acute Lung Injury

Elucidating the anti-hypertensive mechanisms of Uncaria rhynchophylla-Alisma plantago-aquatica L: an integrated network pharmacology, cluster analysis, and molecular docking approach

Quality markers of Guchang Zhixie pills based on multicomponent qualitative and quantitative analysis combined with network pharmacology and chemometric analysis

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