## 4 Conclusions  
The study probed the possibility of using theraphotoxins as apoptosis-inducing therapeutics by carrying out anti-cancer screening, molecular docking, molecular dynamics, thermodynamics analysis, and ADMET evaluation. Here, the theraphotoxins were found to have mild anti-cancer viability, exhibit some ideal physicochemical properties expected of anti-cancer peptides, bind favorably with death receptors in terms of end-state thermodynamics, have stabilities comparable to that of the associated death ligands, and have some good ADMET properties such as Papp, half-time life, H-HT, AMES, and LD50. Parameters such as HIA, CYP, and hERG must be improved, along with experimental validation on the various parameters elucidated in this paper, to fully realize theraphotoxins as a potential apoptosis-inducing therapeutic for cancer suppression. Future studies may also choose to re-evaluate the results of this paper and carry out further analysis in terms of molecular docking, molecular dynamics, thermodynamics analysis, and ADMET evaluation, or carry out other tests such as phylogenetic analyses and quantitative structure-activity relationship analyses to improve the current landscape of theraphotoxin cancer therapeutic studies. The following supporting information can be downloaded at: [[https://www.mdpi.com/article/10.3390/app14198701/s1](https://www.mdpi.com/article/10.3390/app14198701/s1)]([https://www.mdpi.com/article/10.3390/app14198701/s1](https://www.mdpi.com/article/10.3390/app14198701/s1)), Figure S1. Hydrogen Bond Interactions for Peptide-DR-4 System. (a) D, (b) E, (c) B, (d) Q. Figure S2. Hydrogen Bond Interactions for Peptide-DR-5 System. From top to bottom, left to right: (a) Q, (b) H, (c) O, (d) P. Figure S3. Hydrogen Bond Interactions for Peptide-TNFR-1 System. From top to bottom, left to right: (a) A, (b) B, (c) M, (d) C. Figure S4. Hydrogen Bond Interactions for Peptide-Fas System. From top to bottom, left to right: (a) O, (b) N, (c) I, (d) M. Figure S5. Graphs of Molecular Dynamics Simulation Results on Ligand-Death Receptor 4 Complex. The color coding is as follows: D--red, C--green, B--blue, Q--orange. Figure S6. Graphs of Molecular Dynamics Simulation Results on Ligand-Death Receptor 5 Complex. The color coding is as follows: Q--red, H--green, O--blue, P--orange. Figure S7. Graphs of Molecular Dynamics Simulation Results on Ligand-TNFR-1 Complex. The color coding is as follows: A--red, B--green, M--blue, C--orange. Figure S8. Graphs of Molecular Dynamics Simulation Results on Ligand-Fas Complex. The color coding is as follows: O--red, N--green, I--blue, M--orange. Table S1. Anti-Cancer Score of the Top 20 Therapotoxins and Their Physicochemical Properties. Table S2. Molecular Docking Results of Theraphotoxin and Death Ligands on Death Receptors. Table S3. Residues Exhibiting Hydrogen Bonding Between Theraphotoxins and Death Receptors. Table S4. Thermodynamic Profile of the Theraphotoxins and Death Legend Binding onto Death Receptors Based on MMGBSA. Table S5. Thermodynamic Profile of the Theraphotoxins and Death Ligand Binding onto Death Receptors Based on MMPBSA. Table S6. ADMET Characteristics of Simulated Theraphotoxins. **Author Contributions:** Conceptualization, J.I.R.Q. ; methodology, J.I.R.Q. ; validation, L.L.T. ; formal analysis, J.I.R.Q. ; investigation, J.I.R.Q. ; resources, J.I.R.Q. ; data curation, J.I.R.Q. ; writing--original draft preparation, J.I.R.Q. ; writing--review and editing, J.I.R.Q., L.L.T., P.M.P.T.F. ; visualization, J.I.R.Q., P.M.P.T.F. ; supervision, L.L.T., P.M.P.T.F. ; project administration, L.L.T. All authors have read and agreed to the published version of the manuscript. **Funding:** This research received no external funding. **Institutional Review Board Statement:** Not applicable. **Informed Consent Statement:** Not applicable. **Data Availability Statement:** Publicly available datasets were analyzed in this study.