**4. Conclusions**

In this chapter we have presented a new study performed on the chemical reactivity of the angiotensin II vasoconstrictor octapeptide based on the conceptual DFT as a tool to explain the molecular interactions.

The knowledge of the values of the global descriptors of the molecular reactivity of angiotensin II could be useful in the development of new drugs based on this compound or some analogs.

Finally, the molecular properties related to bioavailability and drug-likeness have been predicted using a proven methodology already described in the literature, and the descriptors used for the quantification of the bioactivity allowed to characterize the studied molecule as being moderately bioactive toward the protease inhibitor and the GPCR ligand considered in this study.

### **Acknowledgements**

Norma Flores-Holguín and Daniel Glossman-Mitnik are researchers of CIMAV and CONACYT from which partial support is gratefully acknowledged. Daniel Glossman-Mitnik conducted this work while being a visiting lecturer at the University of the Balearic Islands. This work was also cofunded by the Ministerio de Economía y Competitividad (MINECO) and the European Fund for Regional Development (FEDER).

### **Conflict of interest**

The authors declare no conflict of interest regarding the publication of this chapter.

*Cheminformatics and Its Applications*
