Computer Virtual Screening Of Multi-target Anti-tumor Activity For Active Element In Chinese Medicine

Lots of research have shown that much Chinese medicine has the anti-tumor effect. Chinese medicine, especially compound Chinese medicine, contains complex constituents and has multiple active ingredients. Thus, Chinese medicine shows a weak-effect and multi-target characteristic. This kind of mult-target effect is presented by multiple ingredients as well as probably single ingredient. Nonetheless, it is exactly the mult-target effect that makes up the defect when compound Chinese medicine is used against single target, and that features a overall treatment characteristic. However, it remains a difficulty that how to use modern language to explain the theory and trait of the overall treatment of the compound Chinese medicine. Consequently, two aspects of research has been done on the anti-tumor effect of Chinese medicine: computer virtual screen of multiple-targets compound anti-tumor Chinese medicine active ingredient and compound library of little molecule of anti-tumor Chinese medicine.1) the active ingredients of compound Chinese medicine of Scutellaria babarta,Oldenladia diffusa and Prunella vulgaris have been chosen as research object. Targets which have definite anti-tumor effect: EGFR, VEGFR, CDK, FAK, FTase and Bcl-2 have been chosen as screen targets. Computer virtual screen has been used to carry out the research of multiple-targets anti-tumor effect of compound Chinese medicine. As a result, the active ingredients of this compound Chinese medicine have inhibiting effect on several anti-tumor related targets, among which iridoids from Oldenladia diffusa plays a major role in the inhibiting effect on EGFR, and that flavonoids plays an important role in the inhibiting effect on FAK, and that both iridoids and flavonoids play a vital role in the inhibiting effect on VEGFR,CDK-2, and that Steroides plays an essential role in the inhibiting effect on Bcl-2.2)Eleven kinds of anti-tumor Chinese medicine have been chosen to construct the Chinese medicine little molecule compound library after read related document for reference. Computer virtual screen has been carried out on six anti-tumor related targets. Result shows that there are fifteen compounds which have the combination activity to four or more target protein, among which six are lignans. Compound N15 has been chosen from those six lignans to carry out the research of combination activity and analysis about pharmacophore have been carried out according to the combination activity.