Open AccessComputational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
Author(s) -
FloresHolguín Norma,
Frau Juan,
GlossmanMitnik Daniel
Publication year - 2021
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.202100178
Subject(s) - cheminformatics , chemistry , virtual screening , combinatorial chemistry , pharmacokinetics , reactivity (psychology) , computational chemistry , quantitative structure–activity relationship , computational biology , biochemical engineering , molecular dynamics , stereochemistry , bioinformatics , biology , medicine , alternative medicine , pathology , engineering
Homophymines A–E and A1–E1 are bioactive natural cyclodepsipeptides with a complex molecular architecture. These molecules could have a potential use as antimicrobial, antiviral, and anticancer substances. We have carried out a computational study of the properties of this family of marine peptides using a CDFT‐based Computational Peptidology (CDFT‐CP) methodology that results from the combination of the chemical reactivity descriptors that arise from conceptual Density Functional Theory (CDFT) together with cheminformatics tools. The latter can be used to estimate the associated physicochemical parameters and to improve the process of virtual screening through a similarity search. Using this approach, the ability of the peptides to behave as a potentially useful drugs can be investigated. An analysis of their bioactivity and pharmacokinetics indices related to the ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) features has also been carried out.