【摘 要】
：
There is a constant demand to develop new,effective,and affordable anti-cancer drugs.The traditional Chinese medicine(TCM)is a valuable and alternative reso
【机 构】
：
State Key Laboratory of Genetic Resources and Evolution,Kunming Institute of Zoology,Chinese Academy
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
There is a constant demand to develop new,effective,and affordable anti-cancer drugs.The traditional Chinese medicine(TCM)is a valuable and alternative resource for identifying novel anti-cancer agents.In this study,we aim to identify the anti-cancer compounds and plants from the TCM database by using cheminformatics.We first predicted 5278 anti-cancer compounds from TCM database.The top 346 compounds were highly potent active in the 60 cell lines test.Similarity analysis revealed that 75%of the 5278 compounds are highly similar to the approved anti-cancer drugs.Based on the predicted anti-cancer compounds,we identified 57 anti-cancer plants by activity enrichment.The identified plants are widely distributed in 46 genera and 28 families,which broadens the scope of the anti-cancer drug screening.Finally,we constructed a network of predicted anti-cancer plants and approved drugs based on the above results.The network highlighted the supportive role of the predicted plant in the development of anti-cancer drug and suggested different molecular anti-cancer mechanisms of the plants.Our study suggests that the predicted compounds and plants from TCM database offer an attractive starting point and a broader scope to mine for potential anti-cancer agents.
其他文献
A novel,highly conserved chromatin protein,Cren7 is involved in regulating essential cellular processes such as transcription,replication and repair.Althoug
BLyS antagonists have become the therapeutic reagents in the treatment of autoimmune disorders.BLyS binding peptides and their Fc fusion proteins may be alt
Indirubin-3'-monoxime(IM)is a potent cyclin-dependent kinase(CDK)inhibitor,Twenty novel IM derivatives were prepared to investigate the structure-activity r
Cytochrome P450(CYP)3A7 plays a crucial role in die biotransformation of the metabolized endogenous and exogenous steroids.To compare the metabolic capabili
The interaction between barrier-to-autointegration factor dimer(BAF2)and LEM domain of emerin(EmLEM was studied by molecular simulation methods.Nonspecific
VEGFR2 has been proved to play a major role in the regulation of tumor angiogenesis.Twenty-one 4-alkoxyquinazoline-based derivatives have been designed and
A series of novel chromeno[4,3-c]pyrazol-4(2H)-one containing carbonyl or oxime derivatives(4a-4n,5a-5n)have been synthesized and evaluated their biological
Cytochrome P450(CYP)17A1 is a dual-function monooxygenase with a critical role in the synthesis or many human steroid hormones The enzyme is an important ta
Phosphoinositide 3-kinase(PI3K)is an attractive target to potentially treat a range of disease stales as illustrated by more than 15 inhibitors now in clini