Five density functionals, CAM-B3LYP, LC-ωPBE, MN12SX, N12SX andωB97XD, in connection with the Def2TZVP basis set were assessed togetherwith the SMD solvation model for the calculation of the molecular and
chemical reactivity properties of the Cholecystokinin peptide hormone (CCK-8)
inthe presence of water. All the chemical reactivity descriptors for the
systemswere calculated via Conceptual Density Functional Theory (CDFT). Thepotential bioavailability and druggability as well as the bioactivity scoresfor CCK-8 were predicted through
different methodologies already reportedin the literature which have been previously validated during the study
ofdifferent peptidic systems. The conclusion was that the CCK-8 peptide
will be moderately bioactive regarding all the interactions.
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