**4. Conclusions**

In the present research, we looked into how haloperidol (HPL) interacts with two key neurotransmitters (serotonin and dopamine) that are vital in mental health. These findings were compared with the synthesized charge transfer complexes of TCNQ and PA with HPL. The [(HPL)(TCNQ)] coupled with serotonin and dopamine more efficiently than HPL alone. Also, [(HPL)(TCNQ)]–dopamine has a higher binding energy value than HPL–dopamine. The molecular dynamic simulation at 100 ns demonstrated that the [(HPL)(TCNQ)]–dopamine complex had a more stable interaction with the dopamine receptor than the HPL–dopamine complex.

**Author Contributions:** Conceptualization, H.H., A.S.A. (Ahmed S. Alzahrani), H.A.A. and R.I.F.; methodology, S.S., M.S.R. and A.G.; software, S.S. and A.S.A. (Abdulhakeem S. Alamri); validation, M.A., W.F.A., A.A.A. and H.A.; formal analysis, M.A., W.F.A., S.S., M.S.R. and A.G.; investigation, A.A., O.A., A.S.A. (Abdulhakeem S. Alamri), B.M.R. and A.S.A. (Abdulhakeem S. Alamri); resources, M.S.R. and A.G.; data curation, M.A., S.S., M.S.R. and A.G.; writing—original draft preparation, M.S.R., S.S., M.A. and A.G.; writing—review and editing, H.A., A.A.A., M.A. and A.G.; visualization, H.H., H.A.A., A.S.A. (Ahmed S. Alzahrani) and R.I.F.; supervision, A.G.; project administration, B.M.R.; funding acquisition, M.A. and W.F.A. All authors have read and agreed to the published version of the manuscript.

**Funding:** This research was funded by the Deputyship for Research and Innovation, Ministry of Education in Saudi Arabia, grant number 1-441-120.

**Institutional Review Board Statement:** Not applicable.

**Informed Consent Statement:** Not applicable.

**Data Availability Statement:** All the data supporting reported results are available in the manuscript.

**Acknowledgments:** The authors extend their appreciation to the Deputyship for Research & Innovation, Ministry of Education in Saudi Arabia for funding this work through project number 1-441-120. Additionally, authors are appreciatively to Christian M. Nefzgar; Institute for Molecular Bioscience, The University of Queensland, Brisbane, QLD, Australia, for his technical assistance.

**Conflicts of Interest:** The authors declare no conflict of interest.

**Sample Availability:** Samples of all compounds are available from the corresponding authors.
