Asymmetric Dimethylarginine Vibrational Spectroscopy Spectra and Density Functional Theory Model

Abstract

NG, NG-dimethylarginine (ADMA) is an endogenous compound that acts as a competitive inhibitor of nitric oxide synthase (NOS), thereby reducing nitric oxide (NO) production and contributing to endothelial dysfunction. This dysfunction plays a pivotal role in the development of various pathological conditions, including cardiovascular disease, chronic renal failure, and diabetes. The diminished bioavailability of NO is a critical factor in the progression of these disorders, and alterations in ADMA levels have emerged as significant predictors of cardiovascular events and mortality. In this study, we investigated the molecular characteristics of ADMA using a combined approach of Raman and Fourier Transform Infrared (FT-IR) spectroscopy, complemented by computational simulations with the GaussView 5.0.8 and Gaussian 09 software suite. Experimental Raman and FT-IR spectra were acquired and compared with simulated spectra generated through Density Functional Theory (DFT) calculations. This comparative analysis enabled precise vibrational band assignments and the identification of key molecular vibrational modes, providing valuable insights into ADMA’s structural and vibrational properties. These findings establish a comprehensive spectroscopic reference for ADMA, supporting its potential application as a biomarker in clinical diagnostics.