Structure-activity Omics on Anti-inflammatory and Analgesic Effect of Glycyrrhizae Radix et Rhizoma in Qizhiweitong Granules
10.13422/j.cnki.syfjx.20231519
- VernacularTitle:气滞胃痛颗粒中甘草抗炎镇痛作用的构效组学
- Author:
Ying MENG
1
;
Ying ZHENG
1
;
Xinpeng QIN
1
;
Sicong LIU
1
;
Tianjiao LI
1
;
Yongrui BAO
1
;
Shuai WANG
1
;
Liang WANG
2
;
Honghong JIANG
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:
Glycyrrhizae Radix et Rhizoma;
flavonoids;
structure-activity omics;
molecular docking;
anti-inflammatory and analgesic effects
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2024;30(21):161-168
- CountryChina
- Language:Chinese
-
Abstract:
ObjectiveTo reveal the pharmacodynamic substances for the anti-inflammatory and analgesic effects of Glycyrrhizae Radix et Rhizoma by structure-activity omics. MethodOn the basis of the previous study about the screening of active components in vitro， this study explored the effects of flavonoids in Glycyrrhizae Radix et Rhizoma in vivo. The flavonoids in Glycyrrhizae Radix et Rhizoma and their direct targets for the anti-inflammatory and analgesic effects were obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform （TCMSP）， PharmMapper， Swiss TargetPrediction， DisGeNET， and Online Mendelian Inheritance in Man （OMIM）. STRING and Cytoscape 3.7.2 were employed to establish the protein-protein interaction （PPI） network of key targets. Molecular docking was performed to simulate the binding of five targets with high degrees to flavonoids in Glycyrrhizae Radix et Rhizoma， on the basis of which the key core targets were selected. The targets were used as a bridge to correlate the structures and effects of one or more classes of chemical components in Glycyrrhizae Radix et Rhizoma. According to the binding affinity between flavonoids with different structures in Glycyrrhizae Radix et Rhizoma and targets， the relationships between compound structures and core targets were discussed. ResultThe flavonoids in Glycyrrhizae Radix et Rhizoma reduced the content of prostaglandin E2 （PGE2） in the rat model of pain induced by formalin， demonstrating definite anti-inflammatory and analgesic effects. Sixty active compounds （flavonoids） with anti-inflammatory and analgesic effects of Glycyrrhizae Radix et Rhizoma were obtained. With the total score as the standard， prostaglandin-endoperoxide synthase 2 （PTGS2） and mitogen-activated protein kinase 3 （MAPK3） were selected as the key core targets of Glycyrrhizae Radix et Rhizoma for the anti-inflammatory and analgesic effects. Except that flavones showed selectivity of binding to MAPK3， the other flavonoids of Glycyrrhizae Radix et Rhizoma showed strong binding to PTGS2 and MAPK3， and the structures containing glycoside fragments showed stronger binding affinity to the targets. The introduction of chain olefins in the ring of chalcones facilitated the binding to the targets. The isopentenyl fragment in flavonols may cause the difference in binding affinity. The parallel combination of a ring into pyran ring in flavanes was not conducive to the binding to the target. The electric charge， liposolubility， and steric hindrance of the substituent group on the B ring of isoflavones directly affected the binding affinity. ConclusionThis study adopts structure-activity omics to analyze the material basis for the anti-inflammatory and analgesic effects of Glycyrrhizae Radix et Rhizoma. Structure-activity omics provides new ideas and methods for predicting the pharmacodynamic substances of traditional Chinese medicine.
