Experimental and molecular dynamics simulation study on the delivery of some common drugs by ZIF‐67, ZIF‐90, and ZIF‐8 zeolitic imidazolate frameworks

Abstract

Anti‐seizures have been frequently used for a long time. Most of these antiepileptic drugs, which are used on a daily basis, are central nervous system depressants, and their excessive use damages the respiratory system. Therefore, in order to achieve the desired therapeutic goals, avoiding side effects and drug interactions, it is very important to use targeted medications. Among the metal–organic frameworks (MOFs), ZIF nanoparticles have several advantages such as smooth capillary flow and the slow release of drugs, circulating and preventing increased drug concentrations in plasma. Gabapentin, levetiracetam, phenytoin, and valproate are effective drugs in the treatment of epilepsy. In this investigation, the zeolitic imidazolate frameworks ZIF‐67, ZIF‐90, and ZIF‐8 are used as carriers for the above drugs, and their loading processes are evaluated. Among these MOFs, the highest loading values are attained in the case of ZIF‐8. Therefore, the latter MOF is synthesized via a new simple method and characterized by X‐ray diffraction (XRD), Fourier transform infrared (FT‐IR), scanning electron microscopy (SEM), and X‐ray photoelectron spectroscopy (XPS) techniques. Also, the release of these drugs was measured from the pores of ZIF‐8, and the slow release of these drugs indicated that the framework could be used as a suitable carrier for a wide range of antiepileptic drugs. Finally, the in vitro cytotoxicity of gabapentin‐ZIF‐8 against Hep‐G2 liver cancer cells was investigated by MTT assay. This study confirmed a significant decrease in the MTT signal compared with the untreated cells, so the drug‐loaded ZIF‐8 could reduce the metabolic activity of cancer cells. Therefore, this nanoparticle can be used as a carrier for the delivery of the studied drugs.

Two-Fold Homointerpenetrated Metal–Organic Framework with the Potential for Anticancer Drug Loading Using Computational Simulations

“…Computational studies can be helpful to assess the MOF’s potential for e.g. drug delivery without extensive experiments. − In this study, MUT-2, a new NO 2 -functionalized 3D IMOF with helical channels, is reported. Its potential for drug loading was evaluated computationally.…”

Biodegradable Imprinted Polymer Based on ZIF-8/DOX-HA for Synergistically Targeting Prostate Cancer Cells and Controlled Drug Release with Multiple Responses

“…The characteristic peak of N 1s appeared at 398.3 eV (Figure 5B-c), proving the existence of the N−Zn bond. 36 The characteristic peak at 286.1 eV corresponding to C 1s indicated the presence of a C−N bond in the ligand 2-Mim of ZIF-8 (Figure 5B-b). The characteristic peak of S in Figure 5A-b could be due to the sulfonic acid groups in AMPS and disulfide bonds in BAC.…”

Metal–Organic Frameworks and Their Biodegradable Composites for Controlled Delivery of Antimicrobial Drugs

“…In silico, many factors that contribute to loading capacity, release behaviour and drug–MOF interactions can be studied effectively [ 210 ]. The development of computational techniques can dramatically shorten the time needed for experimental investigations—for example, drug loading simulations predicted ZIF-8 to have the highest loading capacities compared to ZIF-90 and ZIF-67 [ 211 ], allowing to bypass the time taken to optimise by trial-and-error method, and hence rapidly minimise the time and resources needed to perform MOF loading studies. The synergy between computational and experimental studies in the field of drug delivery using MOFs can provide us with greater insight into interactions between drugs and host materials for optimised delivery.…”