Structure-activity Omics on Anti-inflammatory and Analgesic Effect of Bupleuri Radix in Qizhi Weitong Granules
10.13422/j.cnki.syfjx.20231815
- VernacularTitle:气滞胃痛颗粒中柴胡抗炎镇痛作用的构效组学
- Author:
Xi LUO
1
;
Bing QI
1
;
Ying MENG
1
;
Xinpeng QIN
1
;
Yongrui BAO
1
;
Tianjiao LI
1
;
Liang WANG
2
;
Shuai WANG
1
;
Xiansheng MENG
1
Author Information
1. College of Pharmacy， Liaoning University of Traditional Chinese Medicine， Dalian 116600， China
2. China Resources Sanjiu Medical & Pharmaceutical Co. Ltd.， Shenzhen 518110， China
- Publication Type:Journal Article
- Keywords:
anti-inflammatory and analgesic;
saikosaponins;
structure-activity omics;
molecular docking;
protein-protein interaction （PPI）
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2024;30(15):146-153
- CountryChina
- Language:Chinese
-
Abstract:
ObjectiveTo identify the pharmacodynamic substances for the anti-inflammatory and analgesic effects of Bupleuri Radix by structure-activity omics. MethodA mouse model of pain was established with formaldehyde to examine the anti-inflammatory and analgesic effects of saikosaponins in vivo. The core targets of the active components in Bupleurum Radix for the anti-inflammatory and analgesic effects were screened 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）. The key core targets with high binding affinity were screened based on the comprehensive score in the molecular docking between different types of saikosaponins and core targets. The structure-activity relationship was discussed and analyzed based on the binding of compounds to pharmacodynamic targets. ResultSaikosaponins alleviated the foot swelling induced by formaldehyde and reduced the content of prostaglandin E2 （PGE2） in the mouse model， showcasing a significant inhibitory effect on the inflammatory pain caused by PGE2. Nine components and 39 targets of saikosaponins， as well as 3 074 targets of anti-inflammatory and analgesic effects were screened out， and 22 common targets shared by saikosaponins and the effects were obtained as the direct targets. The protein-protein interaction （PPI） analysis showed that the main active components of Bupleurum Radix were saikosaponins a， b1， b2， b3， c， d， e， f， and v， and the key targets were fms-related receptor tyrosine kinase 1 （FLT1）， kinase insert domain receptor （KDR）， fibroblast growth factor 2 （FGF2）， vascular endothelial growth factor A （VEGFA）， and signal transducer and activator of transcription 3 （STAT3）. Molecular docking between saikosaponins and the top 5 targets with high degrees in PPI network analysis revealed 25 highly active docks， including 6 docks with scores of 5-6 and 18 docks with scores above 6. ConclusionThis study adopted structural-activity omics to analyze the material basis for the anti-inflammatory and analgesic effects of Bupleuri Radix in vivo， providing new ideas and methods for identifying the pharmacodynamic substances in traditional Chinese medicine.
