Objective:To predict the potential active ingredients (PAIs) and mechanism of action of traditional Chinese medicine formulations used to delay aging.Methods:We incorporated the use of quantum-chemistry calculations a...Objective:To predict the potential active ingredients (PAIs) and mechanism of action of traditional Chinese medicine formulations used to delay aging.Methods:We incorporated the use of quantum-chemistry calculations and machine learning to predict the active ingredients of some Chinese herbal medicines used to delay aging.Then,a network-pharmacology approach was used to uncover how these PAls delayed aging.Results:Twelve PAls with anti-aging effects were discovered:androsterone,MHP,cortisone,propyl methyl trisulfide,retinol,retinal,cortisol,11-cis-Retinol (2R,3R)-3-hydroxyproline,4,5alpha-Dihydrocortisone (2S)-2-ammonio-6-ureidohexanoate and17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione.Enrichment analyses indicated that a putative compound target and aging target were significantly associated with:regulation of the immune system;insulin receptor signaling pathway;regulation of the mitotic cell cycle;response to nutrient levels;response to oxidative stress;release of cytochrome c from mitochondria;learning or memory;inflammatory response.Conclusions:A novel method was proposed to predict the PAls of anti-aging herbal medicines by incorporating quantum-chemistry calculations and machine learning.Then,a network-pharmacology approach was used to uncover how these PAls delay aging.The information provided by our study on PAls may aid the discovery of anti-aging drugs.展开更多
Objective:To develop new therapeutic strategies for diabetes mellitus(DM)by analyzing the mechanisms of action of traditional Chinese medicine(TCM)'xiaoke'formulae(TCM prescriptions for remedying xiaoke).Metho...Objective:To develop new therapeutic strategies for diabetes mellitus(DM)by analyzing the mechanisms of action of traditional Chinese medicine(TCM)'xiaoke'formulae(TCM prescriptions for remedying xiaoke).Methods:We characterized 291 xiaoke formulae,including the herbs contained,chemical composition,constituents'targets,and corresponding genes.Xiaoke-related genes were retrieved based on the relationships of constituents'targets and xiaoke formulae,and a threshold of over 95.88%occurrence of each constituent target in the 291 TCM formulae served as a definition for xiaoke-related genes.Upon comparison with DM-related genes in the DisGeNET database,the genes differing in expression between cases administered TCM and synthetic drugs were explored using a TCM grammar system.Results:The results showed that xiaoke formulae and 14 exclusively xiaoke-related genes were significantly associated with multiple biological processes closely related to DM and diabetic complications(P<.01).Moreover,intervention in the expression of these xiaoke-related genes would affect DM-related genes directly or indirectly.Conclusion:The 14 xiaoke-related genes APEX1,EHMT2,TSHR,CBX1,FEN1,GMNN,JUN,KMT2A,MAPT,POLl,USP1,PIN1,POLB,and POLK can serve as candidate genes for antidiabetic drug design.Compared with DM-related genes in DisGeNET,intervention in the expression of 14 xiaoke-related genes by TCM formulae has the potential to not only lower blood glucose,but also reduce the occurrence of some side effects and inhibit the development of diabetic complications.These findings will contribute to the discovery of new strategies for treating DM.展开更多
基金the Natural Science Foundation of China(81373985).
文摘Objective:To predict the potential active ingredients (PAIs) and mechanism of action of traditional Chinese medicine formulations used to delay aging.Methods:We incorporated the use of quantum-chemistry calculations and machine learning to predict the active ingredients of some Chinese herbal medicines used to delay aging.Then,a network-pharmacology approach was used to uncover how these PAls delayed aging.Results:Twelve PAls with anti-aging effects were discovered:androsterone,MHP,cortisone,propyl methyl trisulfide,retinol,retinal,cortisol,11-cis-Retinol (2R,3R)-3-hydroxyproline,4,5alpha-Dihydrocortisone (2S)-2-ammonio-6-ureidohexanoate and17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione.Enrichment analyses indicated that a putative compound target and aging target were significantly associated with:regulation of the immune system;insulin receptor signaling pathway;regulation of the mitotic cell cycle;response to nutrient levels;response to oxidative stress;release of cytochrome c from mitochondria;learning or memory;inflammatory response.Conclusions:A novel method was proposed to predict the PAls of anti-aging herbal medicines by incorporating quantum-chemistry calculations and machine learning.Then,a network-pharmacology approach was used to uncover how these PAls delay aging.The information provided by our study on PAls may aid the discovery of anti-aging drugs.
基金the National Natural Science Foundation of China(81673697 and 81373985).
文摘Objective:To develop new therapeutic strategies for diabetes mellitus(DM)by analyzing the mechanisms of action of traditional Chinese medicine(TCM)'xiaoke'formulae(TCM prescriptions for remedying xiaoke).Methods:We characterized 291 xiaoke formulae,including the herbs contained,chemical composition,constituents'targets,and corresponding genes.Xiaoke-related genes were retrieved based on the relationships of constituents'targets and xiaoke formulae,and a threshold of over 95.88%occurrence of each constituent target in the 291 TCM formulae served as a definition for xiaoke-related genes.Upon comparison with DM-related genes in the DisGeNET database,the genes differing in expression between cases administered TCM and synthetic drugs were explored using a TCM grammar system.Results:The results showed that xiaoke formulae and 14 exclusively xiaoke-related genes were significantly associated with multiple biological processes closely related to DM and diabetic complications(P<.01).Moreover,intervention in the expression of these xiaoke-related genes would affect DM-related genes directly or indirectly.Conclusion:The 14 xiaoke-related genes APEX1,EHMT2,TSHR,CBX1,FEN1,GMNN,JUN,KMT2A,MAPT,POLl,USP1,PIN1,POLB,and POLK can serve as candidate genes for antidiabetic drug design.Compared with DM-related genes in DisGeNET,intervention in the expression of 14 xiaoke-related genes by TCM formulae has the potential to not only lower blood glucose,but also reduce the occurrence of some side effects and inhibit the development of diabetic complications.These findings will contribute to the discovery of new strategies for treating DM.
