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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| Subjects: | |
| Online Access: | http://eprints.usm.my/62546/ http://eprints.usm.my/62546/1/24%20Pages%20from%2000001803025.pdf |
| _version_ | 1848885017489440768 |
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| author | Muhammad, Erma Fatiha |
| author_facet | Muhammad, Erma Fatiha |
| author_sort | Muhammad, Erma Fatiha |
| building | USM Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T19:15:55Z |
| format | Thesis |
| id | usm-62546 |
| institution | Universiti Sains Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T19:15:55Z |
| publishDate | 2016 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | usm-625462025-06-23T04:40:54Z http://eprints.usm.my/62546/ Docking And Molecular Dynamics Simulation Studies Of Insulin-P- Cyclodextrin Interactions Muhammad, Erma Fatiha QD1-999 Chemistry 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. 2016-02 Thesis NonPeerReviewed application/pdf en http://eprints.usm.my/62546/1/24%20Pages%20from%2000001803025.pdf Muhammad, Erma Fatiha (2016) Docking And Molecular Dynamics Simulation Studies Of Insulin-P- Cyclodextrin Interactions. Masters thesis, Perpustakaan Hamzah Sendut. |
| spellingShingle | QD1-999 Chemistry Muhammad, Erma Fatiha Docking And Molecular Dynamics Simulation Studies Of Insulin-P- Cyclodextrin Interactions |
| title | Docking And Molecular Dynamics
Simulation Studies Of Insulin-P-
Cyclodextrin Interactions |
| title_full | Docking And Molecular Dynamics
Simulation Studies Of Insulin-P-
Cyclodextrin Interactions |
| title_fullStr | Docking And Molecular Dynamics
Simulation Studies Of Insulin-P-
Cyclodextrin Interactions |
| title_full_unstemmed | Docking And Molecular Dynamics
Simulation Studies Of Insulin-P-
Cyclodextrin Interactions |
| title_short | Docking And Molecular Dynamics
Simulation Studies Of Insulin-P-
Cyclodextrin Interactions |
| title_sort | docking and molecular dynamics
simulation studies of insulin-p-
cyclodextrin interactions |
| topic | QD1-999 Chemistry |
| url | http://eprints.usm.my/62546/ http://eprints.usm.my/62546/1/24%20Pages%20from%2000001803025.pdf |