DFT Simulation of the Vibrational Spectrum of Cholesteryl Esters: A New Physical Therapy Proposal for Localized Laser-Based Clearance of Atherosclerotic Lipid Plaques

Abstract

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 C═O vibration frequencies (1720–1750 cm–1). We suggested using a 52 THz laser to selectively excite C═O 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.