DFT Simulation of the Vibrational Spectrum of Cholesteryl Esters: A New Physical Therapy Proposal for Targeted Clearance of Atherosclerotic Lipid Plaques

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 novel laser-targeted therapy 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 achieving effective PPRA. It is predicted to disrupt cholesterol ester intermolecular hydrogen bonds, induce solid or liquid crystalline to liquid phase transitions in lipid cores. Consequently, this enhances the efficiency of esterase hydrolysis and promotes cholesterol reverse transport, which helps alleviate lipid plaque deposition. This method overcomes traditional drug limitations and offers a new physical intervention for laser-targeted therapy of AS.