(精选)Bioinformatics of TCM教学课件.pptVIP

. Design of HIV-1 Protease Inhibitor . Design of HIV-1 Protease Inhibitor . Design of HIV-1 Protease Inhibitor Scoring in Ligand-Protein Docking Potential Energy Description: D A H AH A/D AH/H E ACE 177981 88 6563 52 5E-04 0.79 16.02 AngII 177981 532 49172 490 0.003 1.00 3.33 PDE4 177981 285 31297 168 0.002 0.54 3.35 5-HT3 177981 278 40722 200 0.002 0.49 3.14 HMG-CoA 177981 215 33718 136 0.001 0.40 3.34 D：number of molecules in database A：number of active molecules in database H：number of hit molecules AH：number of active molecules in hitlist Virtual Screening HMG -CoA T-cell PDE TNFɑ COX2 AngII INVDOCK Strategy for Match Making Science 1992;257: 1078 Proteins 1999; 36:1 INVDOCK Test on Targets of Chinese Medicinal Herbal Ingredients(Am. J. Chin. Med. 2002, 30, 139) Chinese Natural Product ? Number of Identified Putative and Known Therapeutic Targets Number Confirmed or Implicated Therapeutic Targets by experiment Number of Identified Putative and Known Toxicity/Side effect Targets Number Confirmed or Implicated Toxicity/Side Effect Targets by experiment Acronycine 3 1 4 - Allicin 5 2 1 1 Baicalin 14 4 6 - Catechin 17 12 5 - Camptothecine 9 6 3 2 Dicoumarin 7 1 3 1 Emodin 6 3 5 1 Genistin 22 7 12 1 INVDOCK Test on TCM Target Prediction Therapeutic targets of Camptothecine (Am. J. Chin. Med. 2002, 30, 139) PDB Protein Experimental Finding Target Status Theraputic Effect Ref 1ads Aldose Reductase Diabetes treatment 2gss Glutathione S-Transferase p1-1 Increases intracellular glutathione Implicated Enhance radical scavenging activities that may useful in cancer treatment Matsumoto 7ice DNA Polymerase Beta Anti-cancer 1a25 Protein Kinase C Inhibitor Confirmed Induction of apoptosis in tumor. Martelli Nieve-Neira 1cdk CAMP-Dependent Protein Kinase Anti-cancer 3bct Beta-Catenin Induces apoptosis in leukemic cells. 1dvi Calpain Inhibition of calpain activities. Anti-cancer Eymin 1yfo Receptor Protein Tyrosine Phosph