Chemistry and Chemical Biology ETDs
Publication Date
Spring 3-12-2024
Abstract
Protein Interacting with C Kinase-1 (PICK1) is a scaffolding protein that offers a promising solution to support individuals suffering from substance use disorders. While many efforts have been put towards identifying small-molecule drugs with the potential to target PICK1 and ultimately support individuals suffering from the effects of substance use disorders, all efforts have so far fallen short. The purpose of this work is to use computational tools to assist the design of a small-molecule inhibitor of PICK1 while also advancing the knowledge of its biological functions. This work provides information that is currently missing the field by (1) revealing the dynamic interactions between the PICK1 PDZ domain and binding partners and (2) producing a reliable structural ensemble of the PICK1 dimer. The results of this project not only benefit research for a PICK1 inhibitor but also push the envelope for PICK1 research as a whole.
Language
English
Keywords
PICK1, molecular dynamics, UNRES, AlphaFold, allostery
Document Type
Dissertation
Degree Name
Chemistry
Level of Degree
Doctoral
Department Name
Department of Chemistry and Chemical Biology
First Committee Member (Chair)
Yi He
Second Committee Member
Jeremy Edwards
Third Committee Member
Mark Walker
Fourth Committee Member
Matthew Lakin
Recommended Citation
Stevens, Amy E.. "Investigating the Structural Ensemble and Dynamic Interactions of Protein Interacting with C-Kinase 1 (PICK1) using Computational Tools." (2024). https://digitalrepository.unm.edu/chem_etds/212
