Article
Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations.
Scientific reports - 9 Feb 2016
Khosravian N, Kamaraj B, Neyts E C, Bogaerts A
Abstract excerpt
This study reports on the possible effects of OH radical impact on the transmembrane domain 6 of P-glycoprotein, TM6, which plays a crucial role in drug binding in human cells. For the first time, we employ molecular dynamics (MD) simulations based on the self-consistent charge density functional tight binding (SCC-DFTB) method to elucidate the potential sites of fragmentation and mutation in this domain upon...
Topics
- ATP Binding Cassette Transporter, Subfamily B
- Humans
- Hydroxyl Radical
- Molecular Dynamics Simulation
- Mutation
- Protein Conformation