Computational Chemistry Laboratory, Department of Organic and Biochemistry, Faculty of Chemistry, University of Tabriz, Tabriz, 5166616471, Iran.
J Mol Model. 2021 Jan 20;27(2):44. doi: 10.1007/s00894-021-04668-6.
The covalent organic frameworks (COFs) are important materials in drug delivery. Herein, the interactions between an imine-based COF with selected commercially available anticancer drugs are studied. Molecular dynamics (MD) simulation studies were used. The studies were carried out in four different temperatures to find out the impact of the temperature on the binding free energies between the drugs and COF structure. It was found that the effect of temperature on binding free energy is ignorable. Between the hydrogen bonding, electrostatic, and van der Waals interactions, the last one is the most important one to keep the drug and COF next to each other. Also, the van der Waals interaction is keeping the layers of COF next to each other to create cavities. The cavities can be loaded with different drugs and the system can be used in drug delivery systems. Based on the obtained results, the drugs that are more lipophilic prefer to adhere more strongly to the COF in comparison with hydrophilic drugs.
共价有机骨架（COFs）是药物输送中的重要材料。本文研究了基于亚胺的 COF 与选定的市售抗癌药物之间的相互作用。采用分子动力学（MD）模拟研究。在四个不同的温度下进行了研究，以找出温度对药物与 COF 结构之间结合自由能的影响。结果发现，温度对结合自由能的影响可以忽略不计。在氢键、静电和范德华相互作用中，最后一个是最重要的，它可以使药物和 COF 保持相邻。此外，范德华相互作用使 COF 的层彼此相邻，从而形成空腔。可以将不同的药物装入这些空腔中，该系统可以用于药物输送系统。基于所获得的结果，与亲水性药物相比，疏水性药物更倾向于与 COF 更强地结合。
