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E-Malaria

E-Malaria. AHM 2005 Jeremy Frey School of Chemistry University of Southampton. Malaria. Malaria kills over 2 million annually Caused by a parasite and transmitted by mosquitoes Resistance to existing drugs is growing New drugs are needed

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E-Malaria

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  1. E-Malaria AHM 2005 Jeremy Frey School of Chemistry University of Southampton University of Southampton

  2. Malaria • Malaria kills over 2 million annually • Caused by a parasite and transmitted by mosquitoes • Resistance to existing drugs is growing • New drugs are needed • Computational modeling can speed up process and save laboratory time and costs University of Southampton

  3. Why target school pupils? • Numbers of pupils choosing science courses are falling • Science is perceived as boring, hard and irrelevant to peoples lives • Decline is numbers is worrying for the science community and society at large University of Southampton

  4. What difference can the e-Malaria project make? • Example of chemistry in context • Authentic activity • Chance drug candidates could go on for in vitro & in vivo tests University of Southampton

  5. What does the project provide? • Range of supporting texts and links • Interactive quizzes • Forum • Links with university departments • Support from project team • Drug design tools University of Southampton

  6. Resource design • Based on feedback from range of project supporters • Designed to look contemporary and interesting • Accessibility for students with SEN (Special Educational Needs) • Interactivity for interest University of Southampton

  7. Interactivity • Core to keeping students involved • Increases the amount learnt, understood and memorized by students • Provides interest University of Southampton

  8. Supporting Material • Intermolecular forces • Drug design • Proteins and amino acids • Enzymes University of Southampton

  9. Design • Take a suitable enzyme target in the malaria parasite • Design small molecule as possible drug • ‘Dock’ in to enzyme target to find improved binding • Modify to yield drug like molecule University of Southampton

  10. The Target - DHFR • Regulates part of DNA synthesis • Present in both humans and parasites • Different regulation methods between humans and parasites make it an excellent target University of Southampton

  11. Possible target - block an enzyme that decodes DNA - DHFR University of Southampton

  12. Design a possible drug Now have to find the molecule’s real 3D shape Use quantum mechanics program to work out the molecule’s shape University of Southampton

  13. 3D shape Now try to dock the drug in to the enzyme active site- but which way round? Lots of ways to try! How well does it bind? University of Southampton

  14. Distributed computing cycle steeling grid System Outline University of Southampton

  15. Why UD • UD software is relatively heavy weight but highly secure • Need to be secure to allow us to run the GOLD software • This is real and valuable software which must be protected. • Don’t have to worry about invalid answers as we can always readily check University of Southampton

  16. University of Southampton

  17. University of Southampton

  18. Convert to middleware model Molecular Structure File Format Conversion University of Southampton

  19. Docking 3D Workflow WebServer University of Southampton

  20. Current drug • Trimethoprim, • score 57.49 University of Southampton

  21. Organo-phosphorous • Score 68.1 • Yes but what else does it bind to – a bit like a nerve gas? University of Southampton

  22. Peptides as drugs? • Ala-ala-ala (tripeptide) • score 50.15 • Suitable as a drug? University of Southampton

  23. Docked conformation of Glu-Phe-Ala, score 68.88 surprisingly large value! University of Southampton

  24. Statistics University of Southampton

  25. Issues • Instructions to users • Competition in the schools • Need to provide personal, school and overall summaries • Keeping the systems running • Robust web server & software • Differences between browsers! • Log file overload • Network problems University of Southampton

  26. Why do it? • Chance to see what research (or industry) is like • Increase confidence • Do things you wouldn’t have a chance to do normally • Can give valuable experience which puts you ahead of competition at interviews • Can be tailored to suit career dreams University of Southampton

  27. Related projects • Related to other seti@Home projects • Graham Richards drug screen • Climate prediction • But student designs molecules not just supply computer power to screen someone else’s choice of a possible drug • Student sees and plays with input & output • More complex exchanges between us and the students, but data volumes not large, but frequent University of Southampton

  28. E-Malaria Use Chemistry + e-Science to allow students to search for anti-malarial drugs. Makes use of real industrial strength programs to check if your idea for a drug might work. Uses spare computer power to do the calculations University of Southampton

  29. Rob Gledhill Sarah Kent Andrew Milstead Brian Hudson John Metcalfe John Frampton Havant College Jon Essex Graham Richards CCDC UD JISC EPSRC People & Organizations University of Southampton

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