Characterization of Electronic Structures on the Adsorption Behaviors of Mercaptopurine Anticancer Drug From Surface Macromolecule Calix[4]aren as Adsorbent by Spectral Studies and DFT Calculations

Abstract

Calix[4]aren/mercaptopurine complex, scientifically called 1,7-dihydro-6h-purine-6-thione/calix[4]aren, is classified in the category of anticancer drugs. The stability properties structure of mercaptopurine complex with calix[4]aren was studied in dimethyl formamide, butanol, and butil eter solvents. Accordingly, these were investigated using the density functional theory (DFT) calculations at the B3LYP/6-31G (d) level and the degree of coverage of the atoms at the side effect C[Formula: see text] S[Formula: see text] of pure and the complex mercaptopurine drugs. The main peak in the IR spectrum appeared in the 2149–2859[Formula: see text]cm[Formula: see text] range. The molecular stability and no decay of structures were calculated and compared with each other by conducting both natural band orbital (NBO) and NMR calculations. Next, in the experimental section, the effect of drug complexation on its solubility rate in different solvents was investigated using the UV–Vis and solubility of the complex was higher in the dimethyl formamide solvent and its absorption intensity was 0.785. The changes in the intensity of the absorption peak in the XRD spectrum of both the pure and complex drug are in the range of 130 to 950.