Unveiling Anti-Diabetic Potential of Baicalin and Baicalein from Baikal Skullcap: LC–MS, In Silico, and In Vitro Studies
Abstract
:1. Introduction
2. Results
2.1. Identification and Screening of Effective Active Small Molecules in Baikal Skullcap
2.2. Identification of T2DM-Related Targets and Active Compounds in Baikal Skullcap
2.3. Stratification of Key Targets in Baikal Skullcap’s Anti-T2DM Mechanisms
2.4. Functional Enrichment of Baikal Skullcap’s Intersection with T2DM
2.5. Quantum Chemical Analysis of Baikal Skullcap Constituents
2.6. Molecular Docking Studies
2.7. In Vitro Cellular Anti-Inflammatory Assays
3. Discussion
4. Materials and Methods
4.1. LC–MS Experiments
4.2. In Silico Experiments
4.2.1. Predictive Analysis of T2DM Potential Targets and Baikal Skullcap Component Interactions
4.2.2. Precise Construction of the Protein–Protein Interaction Network
4.2.3. Comprehensive Enrichment Analysis of GO and KEGG Pathways
4.2.4. Quantum Chemical Calculations and Molecular Docking of Active Components in Baikal Skullcap
4.3. In Vitro Cellular Anti-Inflammatory Assays
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Molecule Name | MW | OB (%) | DL |
---|---|---|---|
chrysin | 254.25 | 22.61 | 0.18 |
baicalein | 270.25 | 33.52 | 0.21 |
Salvigenin | 328.34 | 49.07 | 0.33 |
5,2′,6′-Trihydroxy-7,8-dimethoxyflavone | 330.31 | 45.05 | 0.33 |
Norwogonin | 270.25 | 39.4 | 0.21 |
Baicalin | 460.42 | 29.53 | 0.77 |
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Zhao, W.; Cui, H.; Liu, K.; Yang, X.; Xing, S.; Li, W. Unveiling Anti-Diabetic Potential of Baicalin and Baicalein from Baikal Skullcap: LC–MS, In Silico, and In Vitro Studies. Int. J. Mol. Sci. 2024, 25, 3654. https://doi.org/10.3390/ijms25073654
Zhao W, Cui H, Liu K, Yang X, Xing S, Li W. Unveiling Anti-Diabetic Potential of Baicalin and Baicalein from Baikal Skullcap: LC–MS, In Silico, and In Vitro Studies. International Journal of Molecular Sciences. 2024; 25(7):3654. https://doi.org/10.3390/ijms25073654
Chicago/Turabian StyleZhao, Wencheng, Huizi Cui, Kaifeng Liu, Xiaotang Yang, Shu Xing, and Wannan Li. 2024. "Unveiling Anti-Diabetic Potential of Baicalin and Baicalein from Baikal Skullcap: LC–MS, In Silico, and In Vitro Studies" International Journal of Molecular Sciences 25, no. 7: 3654. https://doi.org/10.3390/ijms25073654