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.