Elucidation Of The Antitussive Mechanism Of Ying Su Ke/Zi Based On Chemical Space

With the full research of various disciplines,our understanding of the world is constantly updated,especially in the direction of medicine,where in the past we have been looking for small molecule drugs to target a specific target in order to achieve the intended therapeutic effect.However,as our understanding of pathophysiology continues to evolve,our view of pharmacology has changed,i.e.,the treatment of certain complex diseases requires a multi-molecular,multi-target approach to modulate the organism in order to achieve the desired efficacy.In this study,the pharmacological mechanism of action of Ying Su Ke/Zi in the treatment of cough,a complex disease,was elucidated using a network pharmacology approach integrating chemical spatial exploration,pharmacogenetic pharmacodynamic evaluation,target prediction,and enrichment analysis.In this study,the most complete chemical composition library of Ying Su Ke/Zi has been established so far by means of multiple data mining.The chemical space of these compounds was explored,and the d_min was constructed,and the active compounds were screened by combining the OB and DL properties,and four rounds of screening criteria were set based on the chemical space distribution.The targets of each active compound were predicted,and a biological network was constructed,and enrichment analysis was performed.Finally,the previous results were synthesized to explain the pharmacological mechanisms.A total of 247chemical components of Ying Su Ke/Zi were collected from literature,online databases,and monographs through data mining,and the four rounds of screening yielded 88 potentially active compounds.In addition,165 targets were predicted.We found that herbal drugs exert their medicinal effects mainly through opioidergic and serotonergic mechanisms,and the realization of these functions depends on the organic integration of complex biological networks,including neuroactive ligand receptor interaction pathways and serotonergic synapse pathways.In this study,we attempted to analyze the chemical space and established the d_min,which enriched the screening and evaluation system of active compounds in systems pharmacology,followed by exploring the mechanism of herbal medicines for cough from several perspectives,providing a new idea for new drug discovery.