2026-10-14T07:57:37Z
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2026-09-23T06:07:07Z
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DFT Simulation
of the Vibrational Spectrum of Cholesteryl
Esters: A New Physical Therapy Proposal for Localized Laser-Based
Clearance of Atherosclerotic Lipid Plaques
Yifan Guan (18112930)
Yitong Wang (1463038)
Yawen Li (1415497)
Yuqi Xia (11575009)
Zhengfei Wen (20787441)
Zhe Wang (41178)
Kai Li (205203)
Peng Zhang (2071)
Biophysics
Biochemistry
Physical Sciences not elsewhere classified
Medicine
Pharmacology
Biotechnology
Chemical Sciences not elsewhere classified
Immunology
rigorous experimental validation
phonon resonant absorption
cause adverse reactions
52 thz laser
potential physical intervention
bond acceptor interactions
potential localized laser
four cholesteryl esters
localized laser
cholesteryl esters
bond resonance
based intervention
cholesteryl stearate
cholesteryl linoleate
vivo testing
vibrational spectrum
vibrational modes
vibration frequencies
using first
traditional drug
thereby could
suggested using
study proposed
potentially promoting
plaque instability
method offers
may enhance
esterase hydrolysis
dft simulation
cpa ),
clinical application
c
based clearance
based approaches
Cholesteryl ester deposition in atherosclerosis (AS)
plaques drives
lipid core formation and plaque instability. Traditional statin drugs
lack targeting and cause adverse reactions in some patients. This
study proposed a potential localized laser-based physical intervention
strategy based on photon-phonon resonant absorption (PPRA). We assigned
the vibrational modes of four cholesteryl esters: cholesteryl linoleate
(CLA), cholesteryl oleate (COA), cholesteryl palmitate (CPA), and
cholesteryl stearate (CSA) using first-principles density functional
theory, and determined the CO vibration frequencies (1720–1750
cm<sup>–1</sup>). We suggested using a 52 THz laser to selectively
excite CO bond resonance, thereby could be used for PPRA-based
intervention. It is predicted to disrupt cholesteryl ester intermolecular
hydrogen-bond acceptor interactions, potentially promoting a transition
from ordered (solid/liquid-crystalline) to more disordered (liquid-like)
states within lipid cores. Consequently, this may enhance the efficiency
of esterase hydrolysis and could facilitate cholesterol reverse transport,
which might help reduce lipid plaque deposition. This method offers
a potential physical intervention for AS, overcoming some limitations
of traditional drug-based approaches. However, rigorous experimental
validation and in vivo testing are required before any clinical application
of this proposed physical therapy concept.
2026-09-23T00:00:00Z
Dataset
Dataset
10.1021/acsomega.6c02763.s001
https://figshare.com/articles/dataset/DFT_Simulation_of_the_Vibrational_Spectrum_of_Cholesteryl_Esters_A_New_Physical_Therapy_Proposal_for_Localized_Laser-Based_Clearance_of_Atherosclerotic_Lipid_Plaques/33971343
CC BY-NC 4.0