## 4 Conclusions  
This study combined experimental and theoretical analyses to investigate the potential interactions among PCL, PMMA, and PLGA polymers proposed for the encapsulation of the anticancer compound QPhNO\({}_{2}\). The quantum properties of the molecules were calculated from HOMO and LUMO energies, which showed that QPhNO\({}_{2}\) exhibited the low gap value E_LUMO-E_HOMO. All polymers have high energy gaps, indicating stability that favors protecting the encapsulated molecule from unwanted interactions and premature degradation. Since polymers can adopt a variety of geometries, they are less likely to distort than QPhNO\({}_{2}\), which facilitates docking and interaction with the polymer chains used in nanoencapsulation. The simulations revealed that the PMMA/QPhNO\({}_{2}\), PCL/QPhNO\({}_{2}\), and PLGA/QPhNO\({}_{2}\) interactions had the lowest binding energies, at \(-4.60691\), \(-4.43676\), and \(-1.81392\) kcal/mol, respectively. Moreover, a docking analysis shows that the polymers and the medication QPhNO\({}_{2}\) form non-bonded interactions. Additionally, simulations between the complex (polymer + QPhNO\({}_{2}\)) and the surfactant Tween(r) 80 revealed extremely low binding energies, suggesting that its presence has no discernible impact on the drug release mechanism. In this context, all polymers were considered good candidates for encapsulation. These results will guide future experimental studies on the choice of polymer for nano-encapsulation of the QPhNO\({}_{2}\) molecule and provide insights into the kinetics of the drug delivery. The findings of this study will form the basis for future research on new analogs and molecular combinations. This work underscores the importance of computational chemistry in drug discovery and molecular characterization and demonstrates the effective use of these tools to improve drug nanoencapsulation. Additionally, it highlights the value of computational techniques in drug nanoencapsulation and stresses its importance in drug development.  
The following supporting information can be downloaded at: [[https://www.mdpi.com/article/10.3390/app15010468/s1](https://www.mdpi.com/article/10.3390/app15010468/s1)]([https://www.mdpi.com/article/10.3390/app15010468/s1](https://www.mdpi.com/article/10.3390/app15010468/s1)), Details of the simulation settings performed in Spartan, including non-standard parameters and specific adjustments for theoretical calculations.  
Conceptualization, M.P.C., H.S.S., and E.N.d.S.J.; methodology, E.D.M., H.S.S., and R.G.A.; validation, E.D.M., I.F.S.R., and J.M.N.; formal analysis, E.D.M., I.F.S.R., and J.M.N.; investigation, E.D.M.; resources, E.C.d.S.-F., M.S.R., A.B.R., and H.S.S.; data curation, E.D.M., I.F.S.R., and J.M.N.; writing--original draft preparation, E.D.M., H.S.S., and M.P.C.; writing--review and editing, A.B.R., E.C.d.S.-F., and H.S.S.; visualization, A.B.R. and M.P.C.; supervision, M.P.C., H.S.S., and M.S.R.; project administration, M.P.C., H.S.S., and M.S.R. All authors have read and agreed to the published version of the manuscript.  
**Funding:** This work was financially supported by the Coordination of the Improvement of Higher Education Personnel (CAPES) in the form of a scholarship (#8887.813947/2023-00).  
**Institutional Review Board Statement:** Not applicable.  
**Informed Consent Statement:** Not applicable.  
**Data Availability Statement:** Data are contained within the article.  
**Acknowledgments:** The authors thank UFPI and UFMG for structural support and the following Brazilian agencies: Coordination of the Improvement of Higher Education Personnel (CAPES) and the National Council for Scientific and Technological Development (CNPq). H.S.S. thanks [PERSON], for the technical support regarding the computers used to carry out this work. E.N.S.J. would like to thank CNPq, CAPES, and FAPEMIG.  
**Conflicts of Interest:** The authors declare no conflicts of interest.