Herein, in order to improve the bioavailability of a non-biodegradable pollutant, inclusion complexation procedures had been used to develop better formulations of this pollutant, Bisphenol A (BPA). In our research, an inclusion complex (IC) of β-cyclodextrin (β-CD) with BPA was formed to investigate the effect of β-CD on the water solubility, anti-oxidant, anti-bacterial activity, toxicity, and thermal stability of BPA. UV-Vis and other spectrometric methods such as NMR, FTIR, and XRD indicated the molecular mechanism of interactions between β-CD and BPA, which was further hypothesized using molecular modeling to confirm preliminary results. Studies of TGA and DSC demonstrated that encapsulation boosted the thermal stability of BPA. This research also makes predictions about BPA's release behavior when CT-DNA is present. In vitro testing of the IC's antibacterial activities showed that it outperformed pure BPA. The in silico study was found to have a considerable decrease in toxicity level for IC compared to pure BPA. Therefore, β-CD-encapsulated BPA can lessen toxicity by raising antioxidant levels. Additionally, as its antibacterial activity increases, it may be employed therapeutically. Thus, this discovery of creating BPA formulations with controlled release and/or protective properties allows for a more logical application of BPA by reducing its hazardous effects through boosting its efficacy.