Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

Molecules

Juan Frau¹  Norma Flores-Holguín²  Daniel Glossman-Mitnik² 

[1] Departament de Química, Universitat de les Illes Balears, E-07122 Palma de Malllorca, Spain;Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico;

关键词: Discodermins A–H;    Chemical Reactivity Theory;    Conceptual DFT;    Global and Local Reactivity Descriptors;    pKa;    Bioavailability;   

DOI  :  10.3390/molecules25184158

来源: DOAJ

【 摘 要 】

A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kinds of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity, some parameters of usefulness for future QSAR studies, their predicted biological targets, and the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A–H pharmacokinetics are also reported.

【 授权许可】

Unknown