Docking And Molecular Dynamics Simulation Studies Of Insulin-P- Cyclodextrin Interactions
Protein-ligand interactions play an essential role in the design of new pharmaceutical products. This study attempts to understand the theoretical basis on the structure and dynamics of insulin-cyclodextrin complex for new oral insulin formulation. Docking and molecular dynamics simulations expl...
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| Format: | Thesis |
| Language: | English |
| Published: |
2016
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| Online Access: | http://eprints.usm.my/62546/ http://eprints.usm.my/62546/1/24%20Pages%20from%2000001803025.pdf |
| Summary: | Protein-ligand interactions play an essential role in the design of new
pharmaceutical products. This study attempts to understand the theoretical basis on
the structure and dynamics of insulin-cyclodextrin complex for new oral insulin
formulation. Docking and molecular dynamics simulations
explore the interactions between insulin monomer and insulin dimer with 0-
cyclodextrins (0-CDs). A multiple molecular docking study was performed using the
Autodock v4.2 program to determine the number of 0-CD that can adhere to the
binding sites of insulin as well as to determine the most stable conformations of
insulin to p-CDs. A 100 random structure docking using 1:1 insulin monomer-P-CD
and insulin dimer-p-CD ratio were conducted and from the final docked structure,
additional 0-CDs were added and the process were repeated until the energy increase.
Molecular docking results revealed that a maximum of four 0-CDs can bind to an
insulin structure with the 1:3 insulin-P-CD ratios having the lowest binding free
energy. A 100 ns molecular dynamics simulation was then conducted to verify the
results obtained by molecular docking. |
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