Mercaptopurine with the scientific name of 1.7-dihydro-6H-purine-6-thione and brand name of Purinethol, is among cancer treatment drugs. Accordingly, it is used to prevent the formation and expansion of cancer cells, the high solubility of which is effective on their better performance. In this study, using the calculations of Density functional theory (DFT) at level PW91/6-31(d), the stability of the drug structure in green and aqueous solvents was investigated, and by performing both NBO (Natural band orbital) and NMR (Nuclear magnetic resonance) calculations, the amount of molecular stability was calculated and no decay of the structure was found. Thereafter, in the laboratory section, the absorption spectrum of UV-Vis were investigated in both aqueous and alcoholic solvents and solubility of the drug. DFT calculations and laboratory results indicated the preservation of electronic properties of the drug structure in aqueous and alcoholic solvents as well as the increased solubility of the drug in alcoholic solvents compared with aqueous. Correspondingly, this is very important in the drug’s design and synthesis of similar drugs with less harm.

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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.

Corona virus’s connection to the cell is through spike protein to ACE2 from cell membrane. This connection was modeled using Density Functional Theory (DFT) computational method based on PW91 and basis set 6-31G( d ). Thereafter, the assessment of the effect of diethyl zinc (Et2Zn) on bonds of COVID19 and cell membrane (C–N) showed the increased bond length up to an average of 0.82 Å. This increase in bond length may be due to the transfer of partial charge from the Zn atom with electropositive properties to σ orbital atom of N with an electronegativity property. Moreover, it was shown that an increase in bond length of connection region could weaken virus’s connection to cell membrane as well as separating it. QST2 computations showed that performing the process thermodynamically and kinetically is applicable. In addition, images of TEM microscope on long of Lab Indian guinea pig with COVID19 and after using Et2Zn obviously showed lung recovery.