Frau, J. and Glossman-Mitnik, D. (2018) Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product. Chemical Science International Journal, 22, 1-14.
https://doi.org/10.9734/CSJI/2018/41452

has been cited by the following article:

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

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

  KEYWORDS: Cholecystokinin Peptide Hormone (CCK-8), Conceptual DFT, Chemical Reactivity, Drug-likeness Features, Bioactivity Scores

  JOURNAL NAME: Computational Molecular Bioscience, Vol.9 No.2, June 28, 2019

  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.