Integrating network pharmacology and an experimental validation strategy elucidates the protective effect and mechanism of callicarpa nudiflora against neuroinflammation. Issue 48 (31st October 2022)

• Record Type: Journal Article
• Authors: Yang, Guodong; Liu, Yufu; Liu, Yonglin; Ma, Yu; Li, Yiguang; Chen, Jie
• Is Part Of: RSC advances. Volume 12:Issue 48(2022)
• Page Start: 31124
• Page End: 31141
• Publication Date: 2022-10-31
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2ra05143e
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Abnormal activation of microglia promotes neuroinflammation (NI) in Alzheimer's disease (AD). Abstract : Abnormal activation of microglia promotes neuroinflammation (NI) in Alzheimer's disease (AD). Callicarpa nudiflora Hook et Arn . (CN) is a traditional Chinese herb with a wide range of clinical applications and definite anti-inflammatory effects. However, the anti-inflammatory action and mechanism of NI are not known. The purpose of this research was to survey whether CN could inhibit lipopolysaccharide (LPS)-induced inflammatory activation in BV-2 microglia. This study used a network pharmacology and pharmacophore model-based approach to explore the molecular mechanism of CN anti-NI by combining molecular docking and experimental validation. First, we screened the key active components and targets of CN anti-NI by network pharmacology. Then, the common structural features of these functional molecules in the treatment of neuroinflammation were predicted by 3D-QSAR pharmacodynamic modeling. Finally, the molecular mechanism of the active ingredient 5-hydroxy-3, 7, 4′-trimethoxyflavone (THF) against neuroinflammation was validated by molecular docking and in vitro experiments. In conclusion, this study established the structure–activity relationships of the active components of CN anti-NI and provided new insights into the pharmacological mechanisms of CN anti-NI at an integrative level.