MOJ
eISSN: 2574-819X
Submit manuscript...
Research Article Volume 3 Issue 2
A comparison of conceptual DFT and Molecular Electron Density Theory (MEDT) descriptors of local chemical reactivity properties: oxytocin and vasopressin peptide hormones as test cases
Norma Flores-Holgun, Juan Frau, Daniel Glossman-Mitnik
Department of Environment and Energy, Advanced Materials Research Center, Mexico
Department of Chemistry, University of the Balearic Islands, Spain
Received: February 21, 2019 | Published: March 25, 2019
Citation: Flores-Holgun N, Frau J, Glossman-Mitnik D. A comparison of conceptual DFT and Molecular Electron Density Theory (MEDT) descriptors of local chemical reactivity properties: oxytocin and vasopressin peptide hormones as test cases. MOJ Biorg Org Chem. 2019;3(2):45-49. DOI: 10.15406/mojboc.2019.03.00097
Abstract
Herein we present the results of a study of the global and local chemical re-activity of the peptide hormones Oxytocin and Vasopressin based on the calculation of descriptors coming from Conceptual DFT as well as from Molecular Electron Density Theory for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Oxytocin and Vasopressin peptide hormones that have been studied through our proposed methodology could be useful in the development of new drugs based on these compound or some analogs relying in the chemical interaction between these peptides and their biological receptors of protein kind. It can be concluded that both approximations to the local chemical reactivity based on the descriptors are equally valid and complement each other, while the choosing of the Population Analysis used in their calculation is not a crucial point to be considered.
Keywords: oxytocin, vasopressin, conceptual DFT, chemical reactivity, molecular electron density theory, local chemical reactivity properties
©2019 Flores-Holgun, et al. This is an open access article distributed under the terms of the, which permits unrestricted use, distribution, and build upon your work non-commercially.