Theoretical study of interaction between temozolomide anticancer drug and hydroxyethyl carboxymethyl cellulose nanocarriers for targeted drug delivery by DFT quantum mechanical calculation.

In this article for the first time the quantum calculations of 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (Temozolomide) in HCM-Cellulose Substrate are evaluated using the B3LYP/6-31G level of theory. The non-bonded interaction effects of the molecule Temozolomide, HCM-Cellulose on the electronic properties, chemical shift tensors and natural charge have also been detected. Natural bond orbital analysis (NBO) suggests that Temozolomide as an electron donor and HCM-Cellulose acted as an electron acceptor in the Temozolomide/HCM-Cellulose complex.

Investigation of the Adsorption Rubraca Anticancer Drug on the CNT(4,4-8) Nanotube as a Factor of Drug Delivery: A Theoretical Study Based on DFT Method.

Background: In the present study, the interaction between new drug Rubraca and CNT(4,4-8) nanotube by Density Functional Theory (DFT) calculations in an aqueous medium for first time have been investigated.

Method And Results: According to calculations, the intermolecular hydrogen bonds take place between active positions of the molecule Rubraca and hydrogen atoms of the nanotube that plays an important role in the stability of the complex CNT(4,4- 8)/Rubraca. The non-bonded interaction effects of the molecule Rubraca with CNT(4,4- 8) nanotube on the electronic properties, chemical shift tensors and natural charge have been also detected.