Virtual screening of anti-inflammatory compounds inhibiting Toll-like receptor 4 in Ephedra-Asarum based on pharmacophore model
LI Jia-ying
DENG Fang
HUANG Hui-xue
LIANG Xiao
Abstract：Objective:To explore the material basis of potential anti-inflammatory compounds inhibiting Toll like receptor 4(TLR4)in the pairing of Ephedra and Asarum based on a common molecular feature pharmacophore model and molecular docking technology.Methods:The active ingredients of Ephedra and Asarum were obtained through the Traditional Chinese Medicine System Pharmacology Analysis Platform(TCMSP),and a common molecular feature HipHop pharmacophore model based on TLR4 was constructed using Discovery Studio software.The selected optimal pharmacophore model was applied to virtually screen the chemical composition library of Ephedra and Asarum drug pairs.Molecular docking was performed on the screened components,and their binding free energy with TLR4 protein was calculated and their interactions were evaluated.Results:A total of 463 chemical components of Ephedra and Asarum were obtained.After screening through the optimal pharmacophore model,29 potential TLR4 inhibitory compounds were obtained.Molecular docking results showed that the screened out compounds had good binding activity with TLR4.Conclusion:Based on the pharmacophore model and molecular docking technology,the TLR4 inhibitory components of Ephedra and Asarum can be effectively excavated,providing a theoretical basis for revealing their pharmacological substance basis.
Keywords：pharmacophoremolecular dockingEphedraAsarumToll-like receptor 4bronchial asthma
Publication Date：2025-01-29
Online Publishing Date：2026-08-14(First online date of this platform, not the publication date of the document)
Pages：8( 183-190 )