Structure-activity Omics on Anti-inflammatory and Analgesic Effect of Aurantii Fructus in Qizhi Weitong Granules
10.13422/j.cnki.syfjx.20231518
- VernacularTitle:气滞胃痛颗粒中枳壳抗炎镇痛作用的构效组学
- Author:
Sicong LIU
1
;
Xinpeng QIN
1
;
Bing QI
1
;
Xi LUO
1
;
Tianjiao LI
1
;
Yongrui BAO
1
;
Shuai WANG
1
;
Ling HAN
2
;
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:
Aurantii Fructus;
flavonoid;
anti-inflammatory and analgesic;
structure-activity omics;
molecular docking
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2024;30(15):154-161
- CountryChina
- Language:Chinese
-
Abstract:
ObjectiveTo explain the pharmacodynamic substances of Aurantii Fructus flavonoids that exert anti-inflammatory and analgesic effects using a structure-activity omics approach. MethodOn the basis of the previous in vitro pharmacological screening conducted by the research team， an in vivo pharmacological study of Aurantii Fructus flavonoids was carried out. Core targets of the anti-inflammatory and analgesic active components of flavonoids of Aurantii Fructus were identified using various network databases， including the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform （TCMSP）， the Online Mendelian Inheritance in Man （OMIM）， and the Search Tool for the Retrieval of Interacting Genes/Proteins （STRING）. Computer-aided virtual screening technology was used to dock different types of Aurantii Fructus flavonoids with core targets. The key core targets with high binding activity were selected based on the comprehensive scores of each target and the active structures. Using these targets as bridges， the structures of one or more types of chemical components in Aurantii Fructus were closely linked to pharmacological effects. The structure-activity relationship between the clear pharmacodynamic compounds and their effects was explored through the binding patterns of various structures with pharmacodynamic targets. ResultAurantii Fructus flavonoids demonstrated significant anti-inflammatory and analgesic effects on dextran sulfate sodium （DSS）-induced colitis in mice， which could improve symptoms and significantly reduce the levels of inflammatory factors interleukin-6 （IL-6） and interleukin-1β （IL-1β）（P<0.05）. Twelve active components of Aurantii Fructus flavonoids were identified and categorized into nine dihydroflavonoids and three flavonoids based on their structures of the parent nuclei. Through Venn analysis， 167 anti-inflammatory and analgesic targets for Aurantii Fructus were identified. Based on degree value and molecular docking comprehensive scores， prostaglandin-endoperoxide synthase 2（PTGS2） and mitogen-activated protein kinase 3（MAPK3） were selected for further structural analysis. Structural analysis revealed that components containing glycoside structures exhibited higher binding activity with anti-inflammatory and analgesic targets. ConclusionThis study utilized a structure-activity omics approach based on in vivo pharmacodynamic experiments to analyze the material basis of the anti-inflammatory and analgesic effects of Aurantii Fructus flavonoids. The structure-activity omics approach provides new ideas and methods for elucidating the pharmacodynamic substances of Chinese medicine.
