**Author details**

**Table 5** shows the bioactivity scores of the clavanin family of antimicrobial marine peptides based on the interactions with various enzyme inhibitors, GPCR ligand, the protease inhibitors, the ion channel modulators, the kinase inhibitors,

**Property Clavanin A Clavanin B Clavanin C Clavanin D Clavanin E** GPCR ligand 4.18 4.17 4.18 4.17 4.17 Ion channel Modulator 4.19 4.18 4.19 4.18 4.18 Kinase inhibitor 4.20 4.20 4.20 4.20 4.19 Nuclear receptor ligand 4.21 4.21 4.21 4.21 4.21 Protease inhibitor 4.17 4.15 4.18 4.16 4.17 Enzyme inhibitor 4.18 4.17 4.17 4.20 4.17

Along this research, the chemical reactivity of a group of five members of the clavanin family of marine antimicrobial peptides was studied by resorting to the

The information about the global and local reactivity descriptors of the antimicrobial peptides acquired in this work could be helpful to assist in the design of new

Among the many descriptors that could be useful for the development of new medicines, the pKa is of paramount importance because it is related to the water solubility of drugs. Thus, when the experimental values of the pKa are unknown, the approximate QSAR relationship employed in this work could be a useful pre-

Finally, the molecular properties related to bioavailability have been predicted using different methodologies already described in the literature, and the descriptors used for the quantification of the bioactivity allowed the characterization of the

Norma Flores-Holguín and Daniel Glossman-Mitnik are researchers of CIMAV and CONACYT. Daniel Glossman-Mitnik conducted this work while being a visiting lecturer at the University of the Balearic Islands from which support is grate-

dictive tool for the determination of the pKas of small and large peptides.

conceptual DFT as a tool to explain the molecular interactions.

pharmaceutical drugs based on these compounds.

The authors declare no conflict of interest.

and the nuclear receptors.

*Bioactivity scores of the clavanins A–E peptides.*

*Density Functional Theory Calculations*

**4. Conclusions**

**Table 5.**

studied peptides.

**Acknowledgements**

fully acknowledged.

**Conflict of interest**

**66**

Norma Flores-Holguín1†, Juan Frau2† and Daniel Glossman-Mitnik<sup>1</sup> \*†

1 Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico

2 Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain

\*Address all correspondence to: daniel.glossman@cimav.edu.mx

† These authors contributed equally.

© 2019 The Author(s). Licensee IntechOpen. This chapter is distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/ by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
