Publication: Docking And Molecular Dynamics Simulation Studies Of Insulin-P- Cyclodextrin Interactions
| dc.contributor.author | Muhammad, Erma Fatiha | |
| dc.date.accessioned | 2025-06-23T04:54:48Z | |
| dc.date.available | 2025-06-23T04:54:48Z | |
| dc.date.issued | 2016-02 | |
| dc.description.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. | |
| dc.identifier.uri | https://erepo.usm.my/handle/123456789/22225 | |
| dc.subject | Docking And Molecular Dynamics Simulation | |
| dc.title | Docking And Molecular Dynamics Simulation Studies Of Insulin-P- Cyclodextrin Interactions | |
| dc.type | Resource Types::text::thesis::master thesis | |
| dspace.entity.type | Publication | |
| oairecerif.author.affiliation | Universiti Sains Malaysia |