Quantum calculations of non-covalent adsorption of gentamicin on natural single-walled carbon nanotube functionalized with COOH functional group

Mansoori Nasab, Akbar; Morsali, Ali

doi:10.48301/vjtve.2026.500091.1070

Quantum calculations of non-covalent adsorption of gentamicin on natural single-walled carbon nanotube functionalized with COOH functional group

Articles in Press

Document Type : Technical Paper

Authors

Akbar mansoori nasab ¹

Ali Morsali ²

¹ Department of chemical Industry, National University of Skills, Booshehr, Iran

² Department of chemistry, Mashhad Branch, Islamic Azad University, Mashhad,Iran

10.48301/vjtve.2026.500091.1070

Abstract

In this work , using quantum mechanics , the interaction of drug gentamicin(GEN) with natural nanotubes(NT) and COOH functionalized (NTCOOH) single carbon nanotubes (SWNTs) have been studied.All of the present calculations have been performed with the B3LYP hybrid density functional level using the GAUSSIAN03 package in gas and solution phases. Quantum molecular descriptors and frontiter orbital analysis in the drug- nanotube systems were studied . It was found that binding of gentamicin with pristine (GEN/NT) in gas phase and COOH functionalized (GEN/NTCOOH) carbon nanotubes in both phases is thermodynamically favorable.The solvation energies show that the solubility of GEN/NTCOOH is higher than GEN/NT.

The rapid development of nanoscience has opened new ways in timely and prompt diagnosing of diseases and drug delivery. The use of carbon nanotubes in drug delivery is a new field which is rapidly developing.so far, different systems such as polymers, dendrimers, snd liposomes have been used for drug delivery, but carbon nanotubes provide more effective structures due to high drug loading capacities and good cell penetration qualities.

Keywords

Keywords: Quantum mechanics

Swcnt

Non-covalent

Gentamicin

Subjects