TITLE:
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter
AUTHORS:
Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik
KEYWORDS:
Leu-Enkephalin, Opioid Neurotransmitters, Computational Chemistry, Conceptual DFT, Bioactivity Scores
JOURNAL NAME:
Computational Molecular Bioscience,
Vol.9 No.1,
March
18,
2019
ABSTRACT: The SMD solvation model (Solvation
Model based on the Density) and eight density functionals, CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD, were
assessed in link with the Def2TZVP basis set for the calculation of the
structure of the Leu-Enkephalin Opioid Peptide Neurotransmitter as well as
their molecular properties. Through the Conceptual Density Functional Theory
(CDFT), the entire chemical descriptors for the system were calculated. The
active regions of the molecules necessary for electrophilic, nucleophilic and
radical attacks were chosen through linking them with the corresponding Fukui
functions. Furthermore, the prediction of the pKa value for the peptide is done
with great accuracy as well as the ability of the studied molecule in acting as
an efficient inhibitor of the formation of Advanced
Glycation Endproducts (AGEs), which comprises of a useful knowledge for
the development of drugs for preventing Alzheimer, Diabetes and Parkinson diseases.
Lastly, the bioactivity scores for the studied peptides are predicted via
various methodologies.