Blood brain permeation of central nervous system therapeutic molecules and influence of P-glycoprotein. (360G-Wellcome-089658_Z_09_Z)

£152,906

1. To characterise at the atomistic level the interaction of a series of compounds that are classified as Blood brain barrier active (BBB+) or otherwise (BBB-). 2. To elucidate which molecular features may be important in determining CNS activity in terms of bilayer permeation. 3. To examine the influence of protonation states on the free energy of permeation. 4. To investigate the influence of lipid composition, including cholesterol, on the free energy of permeation of these compounds. 5. To explore the role of cooperativity in the free energy profile of these compounds. 6. To use this data to generate more accurate knowledge-based models that capture the essential features of the model but offer massive improvements in speed. 7. To investigate which aspects of the structure of P-glycoprotein (P-gp) may be important in substrate recognition. How access to the binding pocket is likely to be influenced by initial penetration of the compounds.

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Grant Details

Amount Awarded 152906
Applicant Surname Ma
Approval Committee Molecules, Genes and Cells Funding Committee
Award Date 2009-05-29T00:00:00+00:00
Financial Year 2008/09
Grant Programme: Title PhD Studentship (Basic)
Internal ID 089658/Z/09/Z
Lead Applicant Mr Jerome Ma
Partnership Value 152906
Planned Dates: End Date 2013-09-30T00:00:00+00:00
Planned Dates: Start Date 2009-10-01T00:00:00+00:00
Recipient Org: Country United Kingdom
Region South East
Sponsor(s) Prof David Stuart