Faculty Mentor(s)
Dr. Willa Harper
Project Type
Student Scholarship
Scholarship Domain(s)
Scholarship of Discovery
Presentation Type
Presentation
Abstract
Autophagy is a process that generates the necessary building components for cells by cytoplasmic breakdown of unnecessary materials (Martin, Celano, Solitro, Gunaydin, Scott, et. al., 2018). This is a survival technique for cells in times of stress, especially during periods of nutrient starvation. Cancer cells, unfortunately, benefit from this process due to their ability to flourish in nutrient-starved environments, becoming resistant to therapy. The primary protein in mammals responsible for this process is a serine/threonine kinase called ULK 1 (unc-51 like autophagy initiating kinase 1). As such, inhibitors of ULK 1 can be used in cancer therapies in order to treat cancer cells, making them more susceptible to nutrient-starvation. According to Martin, Celano, Solitro, Gunaydin, and Scott, et. al. (2018), while there is already a published ULK 1 inhibitor available and being used (SBI-0206965), there have been two other molecules discovered that show great promise; ULK 100 and ULK 101. These molecules show greater potency and selectivity than SBI-0206965.
ULK 101 will be the focus of this research project, using computational chemistry in order to determine how the molecule reacts with the ULK 1 protein. Computations will be done on a variety of programs, including Gamess (https://www.msg.chem.iastate.edu/gamess/ ), WebMO (https://www.webmo.net/ ), Avagadro (https://avogadro.cc/ ), and ACD ChemSketch (https://www.acdlabs.com/resources/freeware/chemsketch/ ).
Permission Type
This work is licensed under a Creative Commons Attribution 4.0 License.
script
Included in
Analytical Chemistry Commons, Cancer Biology Commons, Medicinal Chemistry and Pharmaceutics Commons, Medicinal-Pharmaceutical Chemistry Commons
Computational Chemistry - ULK 101
Autophagy is a process that generates the necessary building components for cells by cytoplasmic breakdown of unnecessary materials (Martin, Celano, Solitro, Gunaydin, Scott, et. al., 2018). This is a survival technique for cells in times of stress, especially during periods of nutrient starvation. Cancer cells, unfortunately, benefit from this process due to their ability to flourish in nutrient-starved environments, becoming resistant to therapy. The primary protein in mammals responsible for this process is a serine/threonine kinase called ULK 1 (unc-51 like autophagy initiating kinase 1). As such, inhibitors of ULK 1 can be used in cancer therapies in order to treat cancer cells, making them more susceptible to nutrient-starvation. According to Martin, Celano, Solitro, Gunaydin, and Scott, et. al. (2018), while there is already a published ULK 1 inhibitor available and being used (SBI-0206965), there have been two other molecules discovered that show great promise; ULK 100 and ULK 101. These molecules show greater potency and selectivity than SBI-0206965.
ULK 101 will be the focus of this research project, using computational chemistry in order to determine how the molecule reacts with the ULK 1 protein. Computations will be done on a variety of programs, including Gamess (https://www.msg.chem.iastate.edu/gamess/ ), WebMO (https://www.webmo.net/ ), Avagadro (https://avogadro.cc/ ), and ACD ChemSketch (https://www.acdlabs.com/resources/freeware/chemsketch/ ).