Screening Of Active Components And Theoretically Pharmacological Research Of Yifei Qinghua Ointment In Treatment Of Non-small Cell Lung Cancer

Traditional Chinese medicine is a valuable asset of our Chinese nation.The chemical composition of traditional Chinese medicine is complex and diverse.Its pharmacological effects are also characterized by multi-target and multi-path syner-gy.In the process of promoting the modernization of traditional Chinese medicine,the active compounds of Chinese medicine and its mechanism of action have be-come hotspots in current research.The application of computer-aided drug design has promoted the modernization of traditional Chinese medicine,and made trad i-tional Chinese medicine play an increasingly important role in modern clinical ap-plications.Yifei Qinghua Ointment(YFQ HO)is an anti lung cancer prescription.Through clinical observation and other experimental studies,it is finally confirmed that the prescription has a definite therapeutic effect on non-small cell lung cancer(NSCLC),and its side-effect is lower.However,there were few pharmacological studies on YFQHO.Therefore,it is very important to study the pharmacology of YFQHO,and to explain the mechanism of its anticancer action in the molecular level is also a key point of modern pharmaceutical research.In this paper,the pharmacology of YFQHO was studied by the method of computational chemistry.The main contents are as follows:(1)795 compounds of nine medicinal plants in YFQHO were obtained by consulting relevant literature.148 drug/drug-like compounds for NSCLC were searched from the Drug Bank data-base and relevant literature,and then downloaded the three-dimensional structure of these compounds from NCBI database.Optimized the structures of these com-pounds in the Cerius~2 software,established the YFQHO compounds database and drug/drug-like compounds database respectively,and calculated the molecular de-scriptors.It was found that most of the compounds in YFQHO meet Lipinski's five rules,and they possess higher drug like properties.With the construction of the chemical space and principal component analysis,comparing the chemical space of YFQHO compounds and drug/drug-like compounds,it was found that the chemical space similarity is very high,which indicated that YFQHO compounds may contain active compounds in the treatment of NSCLC.(2)30 target proteins related to NSCLC were screened out by consulting relevant literature,and their three-dimensional structures were searched and downloaded from PDB database;795 compounds in YFQHO were docked with 30 target proteins in Cerius~2 software.Taking the scoring function of original ligand of target protein as the threshold value,and constructing the compound-target protein network diagram,combining with the Degree values of network diagram from large to small,and molecules that do not conform the Lipinski's five rules were excluded,eight compounds with higher activ-ity and seven target proteins with higher correlation were finally screened out.The characteristics of multi-target and multichannel synergistic action of traditional Chinese medicine were shown by the compound-target protein network diagram.(3)These compounds and target proteins were finely docked in Auto Dock software.The five target proteins and the five compounds with the best docking results were ana-lyzed in detail,and the interaction mechanism was discussed.The mechanism of YFQHO in the treatment of NSCLC was elaborated in the molecular level,which provided theoretical basis for the application and promotion of NSCLC,and pro-vided guidance for the screening,research and development of new drugs in the treatment of NSCLC.