Exploring inclusion complex of an anti-cancer drug (6-MP) with β-cyclodextrin and its binding with CT-DNA for innovative applications in anti-bacterial activity and photostability optimized by computational study

The co-evaporation approach was used to examine the host–guest interaction and to explore the cytotoxic and antibacterial properties of an important anti-cancer medication, 6-mercaptopurine monohydrate (6-MP) with β-cyclodextrin (β-CD). The UV-Vis investigation confirmed the inclusion complex's (IC) 1 : 1 stoichiometry and was also utilized to oversee the viability of this inclusion process. FTIR, NMR, and XRD, among other spectrometric techniques, revealed the mechanism of molecular interactions between β-CD and 6-MP which was further hypothesized by DFT to verify tentative outcomes. TGA and DSC studies revealed that 6-MP's thermal stability increased after encapsulation. Because of the protection of drug 6-MP by β-CD, the formed IC was found to have higher photostability. This work also predicts the release behavior of 6-MP in the presence of CT-DNA without any chemical changes. An evaluation of the complex's antibacterial activity in vitro revealed that it was more effective than pure 6-MP. The in vitro cytotoxic activity against the human kidney cancer cell line (ACHN) was also found to be significant for the IC (IC(50) = 4.18 μM) compared to that of pure 6-MP (IC(50) = 5.49 μM). These findings suggest that 6-MP incorporation via β-CD may result in 6-MP stability and effective presentation of its solubility, cytotoxic and antibacterial properties.