Nanobiotechnology for health-care

The influence of lipide on vibrational mode of acetaminophen:  computer simulation
Dawid A.1, Gburski Z.2,3
1 Department of Computer Science, WSB University, ul. Cieplaka 1c, Dąbrowa Górnicza, Poland . 
2  University of Silesia in Katowice, Institute of Physics, 41-500 Chorzów, Poland..
E-mail: zygmunt.gburski@us.edu.pl
3 Silesian Centre of Education & Interdisciplinary Research, 75 Pułku Piechoty 1a, 41-500 Chorzów, Poland.

The oxidative modification of the low-density lipoprotein (LDL), which is the major carrier of cholesterol in blood stream, contributes to the development of atherosclerosis [1]. Therefore, the properly chosen antioxidants may protect LDL against oxidative modification. Acetaminophen, also known as paracetamol, has  significant antioxidant properties [2]. In this work we studied the perturbation of infrared active vibrational mode of acetaminophen by steroid lipide, using the computer simulation method (DFT). The calculations were performed at the B3LYP/6-31G(d,p) level of DFT theory. The molecules were modeled using Avogadro software. All calculations were carried out with the use of Gaussian09 package.  

Fig. 1 The structural formula of acetaminophen 

1.	Weber C., Noels H. Atherosclerosis: Current Pathogenesis and Therapeutic Options  // Nature Medicine. -2011. -17. –P. 1410-1422.
2. Özsoy M. B., Pabuçcuoğlu A. The effect of acetaminophen on oxidative modification of low-density lipoproteins in hypercholesterolemic rabbits // J Clin Biochem Nutr. -2007. -41, N 1. –P. 27–31.