Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT-Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides.
cheminformatics
conceptual DFT
homophymines
marine cyclopeptides
pharmacokinetics
Journal
ChemistryOpen
ISSN: 2191-1363
Titre abrégé: ChemistryOpen
Pays: Germany
ID NLM: 101594811
Informations de publication
Date de publication:
11 2021
11 2021
Historique:
revised:
04
10
2021
received:
20
07
2021
entrez:
22
11
2021
pubmed:
23
11
2021
medline:
14
1
2022
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 34806828
doi: 10.1002/open.202100178
pmc: PMC8607802
doi:
Substances chimiques
Depsipeptides
0
Peptides, Cyclic
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
1142-1149Subventions
Organisme : CIMAV
Organisme : CONACYT
Informations de copyright
© 2021 The Authors. Published by Wiley-VCH GmbH.
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