An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides.
ADMET
Computational peptidology
Computational pharmacokinetics
Conceptual DFT
KID (Koopmans In DFT)
Neamphamides A–D
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
08 Oct 2021
08 Oct 2021
Historique:
received:
28
07
2021
accepted:
01
09
2021
entrez:
8
10
2021
pubmed:
9
10
2021
medline:
26
2
2022
Statut:
epublish
Résumé
An integrated molecular modeling protocol resulting from the combination of conceptual density functional theory (CDFT) chemical reactivity descriptors with several chemoinformatics tools has been used for the study of the chemical reactivity and bioactivity properties of a group of marine cyclic peptides. CP-CDFT is a branch of computational chemistry and molecular modeling dedicated to the study of peptides. The protocol allowed the estimation of the CDFT-based reactivity indices together with the associated physicochemical parameters that can help to identify the ability of the studied peptides to behave as potential useful drugs. This was complemented with an analysis of the bioactivity and pharmacokinetics parameters related to the ADMET (absorption, distribution, metabolism, excretion, and toxicity) features. Some examples related to the ability of the CDFT-based chemical reactivity descriptors for the prediction of the pKas of the peptides as well as their potential as AGE inhibitors are also presented.
Identifiants
pubmed: 34623510
doi: 10.1007/s00894-021-04901-2
pii: 10.1007/s00894-021-04901-2
doi:
Substances chimiques
Peptides, Cyclic
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
314Informations de copyright
© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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