Calculation of the magnetic resonance isotropy tensors of the nucleus of POPC phospholipid bilayers in a cell membrane

Abstract

Importance of membrane phospholipids and their various applications in various sciences and industries including chemistry and biochemistry, chemical sensors and treatment of diseases and effective delivery of drugs and materials through cellular membrane is clear. Investigation of the NMR parameters including isotropy of the isotropic value (σiso), anisotropy chemical shift (σaniso), reduced anisotropy (δ), asymmetric parameter (η) of the anisotropy parameter (Δσ) and skew parameter (Ҡ) enables the recognition of target active centers. Phospholipid structure was optimized using calculation of molecular mechanics and quantum mechanics. Then, using ab initio calculations, factors of NMR chemical isotropy tensor were calculated for membrane phospholipids. According to results, it was found out that carbon no. 2 bonded to nitrogen and after that, no. 32 carbon atom bonded to the oxygen have most contribution to the dynamics movements of phospholipid in membrane. It can be concluded that high electronegativity of the nitrogen and oxygen plays an important role in sensitivity of the phospholipid carbons. Increased number of electronegative agents in the phospholipid results in better control of the dynamic role of the membrane. Evaluation of the NMR parameters of phospholipid structure led to recognition of the active centers and owing to the mutual effect of these centers, transfer and exchange in these active sites and if agents similar to the human’s genetic structure are taken into account for transfer and exchange, they can be very useful and rapid transmitters for delivery of drugs to the target cells.