Journal of Health and Biomedical Informatics
Volume 12, Issue 4 (3-2026)
jhbmi 2026, 12(4): 348-358 |
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Hoseinnia E, Zarrabi M, Hajimahdi Z. Multiscale Molecular Dynamics Simulation of Lipid Bilayer Remodeling in Cancer: Biophysical Effects of the Transition from Normal to Cancerous States in Breast Cell Membranes. jhbmi 2026; 12 (4) :348-358
URL: http://jhbmi.ir/article-1-980-en.html
URL: http://jhbmi.ir/article-1-980-en.html
Associate Professor, Ph. D. in Biophysics, Department of Biotechnology, Faculty of Biological Sciences, Alzahra University, Tehran, Iran
Abstract: (837 Views)
Introduction: Cancer cell membranes exhibit altered lipid composition and asymmetry, influencing tumor progression and drug resistance. These lipidomic changes can significantly influence membrane structure, biophysical properties, and permeability. This study aims to investigate the biophysical consequences of lipidomic changes in breast cell membranes during cancer development.
Method: Normal and cancer breast membrane models were built using reported lipidomic compositions. The normal model had an asymmetric lipid distribution, while the cancer model was symmetric, with increased phosphatidylserine (PS) and phosphatidylethanolamine (PE) in the outer leaflet. Molecular dynamics simulations were conducted at all-atom (CHARMM36m,200 ns) and coarse-grained (Martini 2.2,5 µs) resolutions. Structural and dynamical parameters, including bilayer thickness, area per lipid, acyl chain interdigitation, order parameter, and lateral diffusion coefficient, were calculated and compared.
Results: The cancer membrane showed increased thickness, reduced area per lipid, higher acyl chain order parameter, and lower lateral diffusion compared to the normal membrane, consistent with reduced chain interdigitation.
Conclusion: Changes in cancer cell profiles lead to a more compact, rigid membrane with decreased lateral mobility. These physicochemical alterations may impact therapeutic permeability, suggesting that targeting the biophysical properties of cancer cell membranes could be a promising strategy for novel treatment.
Method: Normal and cancer breast membrane models were built using reported lipidomic compositions. The normal model had an asymmetric lipid distribution, while the cancer model was symmetric, with increased phosphatidylserine (PS) and phosphatidylethanolamine (PE) in the outer leaflet. Molecular dynamics simulations were conducted at all-atom (CHARMM36m,200 ns) and coarse-grained (Martini 2.2,5 µs) resolutions. Structural and dynamical parameters, including bilayer thickness, area per lipid, acyl chain interdigitation, order parameter, and lateral diffusion coefficient, were calculated and compared.
Results: The cancer membrane showed increased thickness, reduced area per lipid, higher acyl chain order parameter, and lower lateral diffusion compared to the normal membrane, consistent with reduced chain interdigitation.
Conclusion: Changes in cancer cell profiles lead to a more compact, rigid membrane with decreased lateral mobility. These physicochemical alterations may impact therapeutic permeability, suggesting that targeting the biophysical properties of cancer cell membranes could be a promising strategy for novel treatment.
Type of Study: Original Article |
Subject:
Bioinformatics
Received: 2025/12/24 | Accepted: 2026/02/21
Received: 2025/12/24 | Accepted: 2026/02/21
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