Structure-activity Omics on Anti-inflammatory and Analgesic Effect of Paeoniae Radix Alba in Qizhi Weitong Granules
10.13422/j.cnki.syfjx.20231816
- VernacularTitle:气滞胃痛颗粒中白芍抗炎镇痛作用的构效组学
- Author:
Bing QI
1
;
Xi LUO
1
;
Ying ZHENG
1
;
Ying MENG
1
;
Shuai WANG
1
;
Yongrui BAO
1
;
Tianjiao LI
1
;
Ling HAN
2
;
Xinying SHU
1
;
Xiansheng MENG
1
Author Information
1. College of Pharmacy， Liaoning University of Traditional Chinese Medicine （TCM）， Dalian 116600， China
2. China Resources Sanjiu Medical & Pharmaceutical Co. Ltd.， Shenzhen 518110， China
- Publication Type:Journal Article
- Keywords:
Paeoniae Radix Alba;
total glucosides of Paeoniae Radix Alba;
anti-inflammatory and analgesic effects;
structure-activity omics;
molecular docking
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2024;30(21):169-175
- CountryChina
- Language:Chinese
-
Abstract:
ObjectiveTo elucidate the active compounds for the anti-inflammatory and analgesic effects of Paeoniae Radix Alba from structure-activity omics. MethodOn the basis of the previous in vitro efficacy study by our research group， a mouse model of foot swelling was induced by methyl aldehyde and used to study the anti-inflammatory and analgesic effects of total glycosides of Paeoniae Radix Alba in vivo. The core targets of the active compounds for the anti-inflammatory and analgesic effects of Paeoniae Radix Alba were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform （TCMSP）， Online Mendelian Inheritance in Man （OMIM）， and Search Tool for Recurring Instances of Neighbouring Genes （STRING）. Molecular docking was conducted for the total glucosides of Paeoniae Radix Alba with the core targets， and the key core targets with high binding affinity were screened out according to the comprehensive score of each target and active structure. The structure-activity relationship was analyzed with targets as a bridge through the combination of compound structures and pharmacological effects. ResultThe total glucosides of Paeoniae Radix Alba had good anti-inflammatory and analgesic effects in vivo. The core targets of 23 active components of Paeoniae Radix Alba were epidermal growth factor receptor （EGFR）， signal transducer and activator of transcription 3 （STAT3）， vascular endothelial growth factor A （VEGFA）， cellular tumor antigen p53 （TP53）， and proto-oncogene transcription factor （JUN）. According to the structure of the parent nucleus， there were 16 pinane monoterpene glycosides， 4 pinene monoterpene glycosides， 2 monoterpene lactone glycosides， and 1 monoterpene ketone. The key core targets screened out by molecular docking were EGFR and STAT3. The structure-activity analysis of the active compound structures and the key core targets showed that the introduction of ketone group and benzene ring group on the parent nucleus affected the binding activity. ConclusionThis study analyzed the material basis for the anti-inflammatory and analgesic effects of total glycosides of Paeoniae Radix Alba from structure-activity omics， providing new ideas and methods for revealing the pharmacodynamic substances in traditional Chinese medicine.
