TY - JFULL AU - M. Rahimnejad and B. Vahidi and B. Ebrahimi Hoseinzadeh and F. Yazdian and P. Motamed Fath and R. Jamjah PY - 2018/4/ TI - Assessment of Drug Delivery Systems from Molecular Dynamic Perspective T2 - International Journal of Chemical and Molecular Engineering SP - 152 EP - 160 VL - 12 SN - 1307-6892 UR - https://publications.waset.org/pdf/10008700 PU - World Academy of Science, Engineering and Technology NX - Open Science Index 135, 2018 N2 - In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane. ER -