Spencer, Zachary
(2024)
Comparing Order and Fluidity of Omega-3 Polyunsaturated Fatty Acid Membranes Using Molecular Dynamics Simulations: An Epidemiologic Approach.
Master Essay, University of Pittsburgh.
Abstract
In contemporary Western society, chronic diseases such as cardiovascular disease, mental health disorders, and eye disorders pose significant socioeconomic burdens. Despite extensive research on mitigating these issues, the role of omega-3 polyunsaturated fatty acids (PUFAs), essential nutrients obtained through dietary sources, remains a topic of ongoing debate concerning their efficacy in treating these diseases. This study utilized molecular dynamics to delve into the molecular effects of omega-3 PUFAs on cellular membranes, focusing on their impact on cell membrane fluidity and the surrounding molecular environment.
Five molecular dynamics systems were created and simulated to investigate the PUFA species docosahexaenoic acid (DHA), eicosapentaenoic acid (EPA), and tetracosapentaenoic acid (TPA). Three systems excluded integrated proteins, while the other two integrated dark-state opsin or meta II state rhodopsin with DHA. The lipid composition included head groups like phosphatidylethanolamine (PE), phosphatidylcholine (PC), phosphatidylserine (PS), and cholesterol. Various analyses were conducted to assess membrane fluidity, thickness, and lipid-protein interactions.
Results indicated that DHA and EPA exhibited higher fluidity in polyunsaturated tails, particularly near phospholipid head groups. The membrane thickness varied, with EPA being the thinnest and TPA being the thickest. Cholesterol distribution studies revealed differences in head and tail group positioning, influenced by membrane thickness. The cholesterol tilt was consistent although DHA and TPA displayed slightly lower angles relative to the bilayer normal. Further analyses highlighted phospholipid acyl chain concentrations and PUFA-cholesterol interactions, revealing closer associations between saturated phospholipid tails and cholesterol relative to the unsaturated Sn-2 tails. Molecular dynamics snapshots illustrated differences in protein-phospholipid interactions among various states of rhodopsin.
These realizations are crucial for understanding the public health implications of PUFA's effects on membrane structures. Analyzing fluidity patterns and the distribution of atoms and molecules provides a clearer picture, allowing inference of the role of omega-3 PUFAs in disease prevention strategies targeting cardiovascular, mental, eye, and other diseases, influenced by cell signaling and membrane dynamics. Considering the evolutionary perspective of Western dietary patterns, the results prompt reflection on these shifts and advocate for holistic nutrition interventions to promote long-term public health.
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Details
| Item Type: |
Other Thesis, Dissertation, or Long Paper
(Master Essay)
|
| Status: |
Unpublished |
| Creators/Authors: |
|
| Contributors: |
| Contribution | Contributors Name | Email | Pitt Username | ORCID  |
|---|
| Committee Chair | Sekikawa, Akira | akira@pitt.edu | akira | UNSPECIFIED | | Committee Member | Schopfer, Francisco | fjschopfer@katz.pitt.edu | fjschopfer | UNSPECIFIED | | Committee Member | Jarin, Zachary | zack.jarin@nih.gov | UNSPECIFIED | UNSPECIFIED |
|
| Date: |
3 January 2024 |
| Date Type: |
Completion |
| Submission Date: |
15 December 2023 |
| Access Restriction: |
2 year -- Restrict access to University of Pittsburgh for a period of 2 years. |
| Number of Pages: |
66 |
| Institution: |
University of Pittsburgh |
| Schools and Programs: |
School of Public Health > Epidemiology |
| Degree: |
MPH - Master of Public Health |
| Thesis Type: |
Master Essay |
| Refereed: |
Yes |
| Uncontrolled Keywords: |
none |
| Date Deposited: |
03 Jan 2024 17:48 |
| Last Modified: |
03 Jan 2024 17:48 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/45707 |
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