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Chronic Chagas Disease and Potential Natural Products

Chronic Chagas Disease and Potential Natural Products . National Taiwan University Hanne Inez Wolff July 17 th , 2013. Progress to Date. Have docked over one fourth of the Natural Product Database to 1S0J. Some promising results to date: ( Excerpt from RankConformations.txt ).

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Chronic Chagas Disease and Potential Natural Products

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  1. Chronic Chagas Disease and Potential Natural Products National Taiwan University Hanne Inez Wolff July 17th, 2013

  2. Progress to Date • Have docked over one fourth of the Natural Product Database to 1S0J. • Some promising results to date: (Excerpt from RankConformations.txt) ---------------------------------------------------------------------------------------------------------------- Rank File Name Binding Affinity (kcal/mol) ---------------------------------------------------------------------------------------------------------------- 1 bisisodiospyrin_pg3_out.pdbqt -12.7 2 346_diacetoxy_pg35_out.pdbqt -12.6 3 188_Amentoflavone_pg19_out.pdbqt -12.2 4 186_Heveaflavone_pg19_out.pdbqt -11.8 5 187_PodocarpusflavoneA_pg19_out.pdbqt -11.8 6 154_TaiwanhomoflavoneB_pg16_out.pdbqt -11.7 7 189_dimethoxyAmentoflavone_pg19_out.pdbqt -11.7 8 425_22epiHippuristan11one_pg43_out.pdbqt -11.3 9 178_SapindosideB_pg18_out.pdbqt -11.1 10 238_TransScirpusinA_pg24_out.pdbqt -11.1

  3. Next Week Goals • Continue to dock natural products to ligand 1S0J

  4. Major Successes & Road Blocks Major Successes • Have been docking compounds successfully. • Created two programs to help analyze and speed up the process. Road Blocks • Currently I was informed that some compound in the database might have been not accurate. • I will talk to the database manager about what compounds were effected.

  5. Cultural Aspect

  6. Cultural Aspect

  7. Thanks to... • I would like to extend a thanks to.. • Gabriele Wienhausen • Peter Arzberger • Dr. Phil Bourne • Dr. Jung-Hsin Lin • Chirag Krishna • Dr. Jung-Hsin Lin’s lab, and finally • Tosh Nomura Eureka! Foundation for making this trip possible

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