Theoretical investigation of Melphalan as a Drug Carrier by Carbon Nanotube

Due to the growing need of the scientific community for targeted drug delivery for specific diseases, the use of which has many side effects for the patient, many studies have been done. In order to better understand and optimize the laboratory process to evaluate the drug delivery ability of drug carriers, the application of theoretical and computational methods plays an important role. Nanocarriers improve drug performance and reduce side effects by altering the pharmacokinetic properties of the drug. In this study, the role of a carbon nanotube as a drug carrier of melphalan, a drug used to treat cancer, was studied using quantum calculations based on density functional theory at the B۳LYP level and the ۶-۳۱۱ G base set. To observe the effects of carbon nanotubes on the nature of the drug, the melphalan molecule was attached to the carbon atoms of the carbon nanotube wall surface through its most chemically active sites. Using density functional theory calculations, the adsorption behavior and electronic sensitivity of a carbon nanotube were investigated for melphalan drugs. The drug tends to adsorb on the nanotube via its O atom with adsorption energies of about -۹۴.۸۴ kJ/mol. In the present work, using the quantum mechanical method of density functional theory and using the base set B۳LYP/۶-۳۱۱+G(d,p), chemical reactivity properties and adsorption of isocarboxazid on the surface of fullerene C۶۰ molecule (ih) as carriers of the antidepressant drugs were calculated in the gas phase.