Determination of Chemical Reactivities of Oxytocin and Vasopressin Peptide Hormones Studied through Conceptual Density Functional Theory (CDFT) and Molecular Electron Density Theory (MEDT) | Chapter 3 | New Innovations in Chemistry and Biochemistry Vol. 2

This paper presents the findings of a study of the global and local chemical reactivity of the peptide hormones Oxytocin and Vasopressin based on the calculation of descriptors derived from Conceptual DFT and Molecular Electron Density Theory for use as a tool to explain molecular interactions and as a useful complement to those derived from Molecular Do. The values of the global and local descriptors of the molecular reactivity of the Oxytocin and Vasopressin peptide hormones that have been studied using our proposed methodology could be useful in the development of new drugs based on these compounds or analogues that rely on the chemical interaction between these peptides and their biological receptors of protein type. It may be argued that both descriptor-based approximations to local chemical reactivity are equally valid and complement each other, and the Population Analysis utilised in their calculation is not a critical factor to consider.

Author (S) Details

Norma Flores-Holguin
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

Juan Frau
Departament de Quimica, Facultad de Ciencias, Universitat de les Illes Balears, Palma de Mallorca, E-07122, Spain.

Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

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