As a new discipline, network pharmacology has been widely used to disclose the material basis and mechanism of Traditional Chinese Medicine in recent years. However, numerous researches indicated that the material basis of TCMs identified based on network pharmacology was the mixtures of beneficial and harmful substances rather than the real material basis. In this work, taking the anti-NAFLD (non-alcoholic fatty liver disease) effect of Bai Shao (BS) as a case, we attempted to propose a novel bioinformatics strategy to uncover the material basis and mechanism of TCMs in a precise manner. In our previous studies, we have done a lot work to explore TCM-induced hepatoprotection. Here, by integrating our previous studies, we developed a novel computational pharmacology method to identify hepatoprotective ingredients from TCMs. Then the developed method was used to discover the material basis and mechanism of Bai Shao against Non-alcoholic fatty liver disease by combining with the techniques of molecular network, microarray data analysis, molecular docking, and molecular dynamics simulation. Finally, literature verification method was utilized to validate the findings. A total of 12 ingredients were found to be associated with the anti-NAFLD effect of BS, including monoterpene glucosides, flavonoids, triterpenes, and phenolic acids. Further analysis found that IL1-β, IL6, and JUN would be the key targets. Interestingly, molecular docking and molecular dynamics simulation analysis showed that there indeed existed strong and stable binding affinity between the active ingredients and the key targets. In addition, a total of 23 NAFLD-related KEGG pathways were enriched. The major biological processes involved by these pathways including inflammation, apoptosis, lipid metabolism, and glucose metabolism. Of note, there was a great deal of evidence available in the literature to support the findings mentioned above, indicating that our method was reliable. In summary, the contributions of this work can be summarized as two aspects as follows. Firstly, we systematically elucidated the material basis and mechanism of BS against NAFLD from multiple perspectives. These findings further enhanced the theoretical foundation of BS on NAFLD. Secondly, a novel computational pharmacology research strategy was proposed, which would assist network pharmacology to uncover the scientific connotation TCMs in a more precise manner.
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http://dx.doi.org/10.3389/fphar.2024.1406188 | DOI Listing |
Biomater Res
January 2025
Department of Orthopedics, The First People's Hospital of Huzhou, First Affiliated Hospital of Huzhou University, Zhejiang 313000, China.
Due to their exceptional cell compatibility, biodegradability, and capacity to trigger tissue regeneration, extracellular matrix (ECM) materials have drawn considerable attention in tissue healing and regenerative medicine. Interestingly, these materials undergo continuous degradation and release antimicrobial peptides (AMPs) while simultaneously promoting tissue regeneration, thereby exerting a potent antibacterial effect. On this basis, a variety of basic properties of ECM materials, such as porous adsorption, hydrophilic adsorption, group crosslinking, and electrostatic crosslinking, can be used to facilitate the integration of ECM materials and antibacterial agents through physical and chemical approaches in order to enhance the antibacterial efficacy.
View Article and Find Full Text PDFJ Gastric Cancer
January 2025
Department of Surgery, Chung-Ang University Hospital, Chung-Ang University College of Medicine, Seoul, Korea.
Purpose: Since 1995, the Korean Gastric Cancer Association (KGCA) has been periodically conducting nationwide surveys on patients with surgically treated gastric cancer. This study details the results of the survey conducted in 2023.
Materials And Methods: The survey was conducted from March to December 2024 using a standardized case report form.
Appl Biochem Biotechnol
January 2025
Plant Morphogenesis and Biochemistry Laboratory, Federal University of Santa Catarina - UFSC, Florianopolis, Santa Catarina, Brazil.
This work aims to provide a basis for the enhancement of fucoxanthin (FCX) and eicosapentaenoic acid (EPA) biosynthesis in the microalga Phaeodactylum tricornutum using metabolomics and computational biology. To achieve this, both targeted (UHPLC and GC-FID) and untargeted (FTIR and NMR) analyses were conducted throughout various stages of cell cultivation. Targeted analyses revealed that EPA concentrations peaked at the end of the logarithmic growth phase, while fucoxanthin levels remained consistent from the onset of this phase through to the stationary phase.
View Article and Find Full Text PDFJ Mol Model
January 2025
School of Safety Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.
Context: 3,4-Bis(3-nitrofurazan-4-yl) furoxan (DNTF) is a typical low-melting-point, high-energy-density compound that can serve as a cast carrier explosive. Therefore, understanding the safety of DNTF under different casting processes is of great significance for its efficient application. This study employed molecular dynamics simulations to investigate the effects of temperature and pressure on the self-diffusion characteristics and mechanical sensitivity of DNTF.
View Article and Find Full Text PDFBiomed Chromatogr
February 2025
School of Chinese Medica Materia, Beijing University of Chinese Medicine, Beijing, China.
Panax notoginseng (P. notoginseng) is one of the most famous natural medicines and widely used to promote blood circulation in health care. However, the active component group of P.
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