Molecular Simulation of Nalidixic Acid Intercalation in the Interlayer Space of Zn2AL -LDH: Molecular Dynamic of Drug Delivery

Nalidixic acid is used to treat diseases caused by gram-negative bacteria. When drugs are released quickly in the body and have a short duration, the body can develop resistance to them. However, the release of nalidixic acid via the interlayer space of Zn2Al-LDH is slow and continuous. Until now, the study of the synthesis and investigation of double-layered hydroxide compounds with simulation calculations for relatively large organic anions has not been done abundantly. Therefore, in this research, the modeling of the nalidixic acid drug in the interlayer interplanetary of Zn2 Al-LDH was carried out, as well as the molecular dynamic simulation study of intercalation and the release of the nalidixic acid drug. In this way, quantum simulation was done first, and the partial charge of the drug was obtained. Classical mechanics calculations were performed to obtain the optimal geometric shape of the drug-Zn2 Al-LDH structure. 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=8.16 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 water intensity per time step versus 0.07 of drug).