Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone

Norma Flores-Holguín,Juan Frau,Daniel Glossman-Mitnik

doi:10.4236/cmb.2019.92004

Abstract

Five density functionals, CAM-B3LYP, LC-ωPBE, MN12SX, N12SX and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular and chemical reactivity properties of the Cholecystokinin peptide hormone (CCK-8) in the presence of water. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The potential bioavailability and druggability as well as the bioactivity scoresfor CCK-8 were predicted through different methodologies already reported in the literature which have been previously validated during the study of different peptidic systems. The conclusion was that the CCK-8 peptide will be moderately bioactive regarding all the interactions.

Highlights

For the consideration of therapeutic peptides from the point of view of medicine, it is necessary to know their molecular properties and their bioactivity
All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT)
The potential bioavailability and druggability as well as the bioactivity scoresfor CCK-8 were predicted through different methodologies already reported in the literature which have been previously validated during the study of different peptidic systems

Summary

Introduction

For the consideration of therapeutic peptides from the point of view of medicine, it is necessary to know their molecular properties and their bioactivity. It is our belief that the bioactivity of these peptides is intimately related to their chemical reactivity from a molecular perspective. For this reason, we consider it essential to study the chemical reactivity of natural products that have the potential to become medicines through the tools provided by Computational Chemistry and Molecular Modeling. According to our previous studies on peptides, the Conceptual DFT allows to obtain reactivity descriptors which are very reliable and of higher quality in comparison with another theory that are based on the analysis of the wave functions instead of the electronic density

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Conclusion