Molecular Dynamics Simulations on the Interleukin-1β:Interleukin Receptor I:Interleukin-1 Receptor Accessory Protein Ternary Complex
| dc.contributor.advisor | Paige, Mikell | |
| dc.contributor.author | Joshi, Reva | |
| dc.creator | Joshi, Reva | |
| dc.date | 2018-07-31 | |
| dc.date.accessioned | 2020-01-29T18:14:36Z | |
| dc.date.available | 2020-01-29T18:14:36Z | |
| dc.description.abstract | Osteoarthritis affects millions of people worldwide each year. The inflammatory signaling pathway associated with osteoarthritis contains a possible novel drug target, the IL-1β ternary complex. IL-1β interacts with two associated proteins, IL-1RI and IL-1RAcP, to exert downstream inflammatory effects. Experimental studies of this complex have identified residue Arg-286 of IL-1RAcP as a “hot spot” of interaction. This paper aimed to computationally study the IL-1β complex with molecular mechanical and quantum mechanical methods. The study found Arg-286 of IL-1RAcP to be the hot spot, participating in a hydrogen bond with Asp-54 of IL- 1β. In agreement with previous experimental studies, Arg-286 was identified as a possible target for drug discovery aimed at inhibiting IL-1β complex and its ultimate downstream inflammatory effects. | |
| dc.identifier.uri | https://hdl.handle.net/1920/11650 | |
| dc.language.iso | en | |
| dc.subject | Molecular dynamics | |
| dc.subject | Fragment Molecular Orbital Method | |
| dc.subject | Amber MD | |
| dc.subject | Interleukin-1ß | |
| dc.title | Molecular Dynamics Simulations on the Interleukin-1β:Interleukin Receptor I:Interleukin-1 Receptor Accessory Protein Ternary Complex | |
| dc.type | Thesis | |
| thesis.degree.discipline | Biochemistry | |
| thesis.degree.grantor | George Mason University | |
| thesis.degree.level | Master's | |
| thesis.degree.name | Master of Science in Biochemistry |