Molecular Simulation of Gabapentin Intercalation in the Interlayer Space of Zn2 AL-LDH: Molecular Dynamic of Drug Delivery

Drug delivery is the process of administering drugs or other drug compounds to achieve a therapeutic effect. Drug delivery has become an important issue in the pharmaceutical industry in the last few decades, with the use of this system, the speed of drug release as well as drug control by doctors is possible. Layered double hydroxides (LDHs) are a group of anionic clays with a structure It is a layer with good drug release control properties. In this work, the molecular simulation (quantum) and (molecular dynamics) of the drug gabapentin interlayered in Zn2Al-LDH were carried out. First, the modeled gabapentin molecule was quantum simulated by the DFT method. Properties extracted from quantum studies such as partial molecular charge and molecular orbitals were investigated, and then after designing a special cell for the Gabapentin-Zn2Al-LDH combination, classical mechanics and molecular dynamics simulation were performed. Finally, important properties such as X-ray diffraction comparison were calculated. experimentally (in past work). The characterization results of the Zn2Al-LDH nanohybrid also showed that there is a good agreement between the X-ray diffraction and the simulated XRD (d003=8.74 Å) and the angular distribution of the drug was relatively horizontal. According to molecular dynamic simulation, the results of Mean Square Displacements or MSD (the simulated drug delivery) showed that water molecules were released faster than drug molecules from the Zn2Al-LDH hybrid structure (0.11 intensity of water per time step versus 0.07 of drug).

Molecular Simulation of Gabapentin Intercalation in the Interlayer Space of Zn2 AL-LDH: Molecular Dynamic of Drug Delivery Keywords:

gabapentin , Zn2Al-LDH , Drug Delivery , Molecular Dynamics , X-ray diffraction