DFT investigation of a Zn-doped carbon nanocone for the drug delivery of methylated aspirins

Abstract

A zinc-doped (Zn-doped) carbon nanocone (NANO) was investigated in this work for the drug delivery of aspirin (ASP) and eight methylated derivatives (A1-A8). Geometries of the models were optimized and their structural and electronic descriptors were evaluated by performing density functional theory (DFT) calculations. After obtaining the stabilized singular models, interactions of each of A1-A8 and ASP with the NANO substance were examined for the formation of bimolecular complexes. Different levels of strength were achieved for the complexes based on the contributions of two O…Zn interactions. Results of frontier molecular orbitals indicated an advantage of employing such system for detection of the adsorbed ASP substance. Moreover, levels of reactivates and chemical features revealed the significance of methylation on the properties of ASP, which were found clearly through the complex formations. Achievements on molecular orbitals localizations and interactions details proposed the current models for further investigations of aspirin drug delivery processes.