Study on the molecular docking method of the active ingredients of borneol which acting on the P - gp

• 1、Chengdu University of Traditional Chinese Medicine,Chengdu,61137
• 2、Chengdu University of Traditional Chinese Medicine,Chengdu,611137
• 3、Chengdu University of Traditional Chinese Medicine,Chengdu, 611137
• 4、Chengdu University of Traditional Chinese Medicine, Chengdu, 611137

Abstract：Objective: Borneol, as represent of "Kaiqiao TCM", is used generally with other TCM in clinical cardiovascular and cerebrovascular diseases. In order to search for the scientific connotation of "Yin yao shang xing", we observed the major active ingredients of borneol on effect P-gp. Method:The 3D structure of P-gp was obtaind from PDB database.The structures of the chemical compositions in borneol were obtained from NCBI Pubchem. Metabolite Predict software forecast the metabolites of borneol.Docking analysis of the ligands were performed using Autodock Vina. Result:The cut-off point between Positive control group and negative group is -7. The affinity values between - 10 and -7 of chemical compositions and their metabolites accounted for 62.95% of the total. The affinity values of natural borneol nine prototype components are less than -7.00. The affinity values of 250 borneol metabolic components are less than nature components.Conclusion: The method are accurate and feasible.The inhibition on P - gp of borneol are equal with verapamil and borneol maybe the active ingredient on P-gp.

Keywords： Borneol AutoDock Vina P-glycoprotein?????