Muhammad, Erma Fatiha
(2016)
Docking And Molecular Dynamics
Simulation Studies Of Insulin-P-
Cyclodextrin Interactions.
Masters thesis, Perpustakaan Hamzah Sendut.
Abstract
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.
Actions (login required)
 |
View Item |
