The interaction of single walled carbon nanotube (SWCNT) with phospholipids membrane: in point view of solvent effect

Abstract

Nature provides us with a very large number of channels or nano-pores embedded in cell membranes. The function of channels is to allow selectivity and specificity for a Variety of molecular species transport across the cell membrane. These channels,included : a)ligand-gated channels) voltage-gated channels, c)Second messenger gated channels, d)mechanic sensitive channels) Gap junctions: porins not gated [1][2][3][4][5][6][7] . ORIENTAL JOURNAL OF CHEMISTRY ABSTRACTIn this research, we have studied the structural properties of phospholipids, surrounding single-walled carbon nanotube (SWCNT, by using ab-inition and molecular dynamics simulation. Carbon nanotubes (SWCNTs) are very common in medical research and are being highly studied in the fields of biosensing methods for disease treatment and efficient drug delivery and health monitoring. The transportation of SWCNT through the cell membrane widely investigated because of many advantages. Because of the differences among force fields, the energy of a molecule calculated using two different force fields will not be the same. In this study difference in force field illustrated by comparing the energy of calculated by using force fields, MM+, Amber and OPLS. The quantum Mechanics (QM) calculations were carried out with the GAUSSIAN 09 program based on density functional theory (DFT) at B1LYP/6-31G* level. In our recent study the electronic structure of open-end of SWCNT and transportation of SWCNT through the phospholipids in skin cell membrane have been discussedfor both vacuum and solvent media.

Quantum study of solvent effect with POPC phospholipid bilayers in a cell membrane and its impact on active and targeted drug delivery

“…By computing, molecular and quantum mechanics, the structure of the phospholipid membrane was simulated and optimized [21,23]. Then, by quantum computation [24], the effects of solvent on the thickness of membrane phospholipids were calculated.…”

“…Then, the HyperChem program was executed in the drop-down table and periodic box was selected, then, in the predefined right window, the program presented a default option based on three components x, y, z, respectively, in the length and width and height of the area which the solvent molecules occupy, i.e. the lowest dimensionality of the solvent medium [23].…”