Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

Abstract 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...

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Autores principales:	Dr. Norma Flores‐Holguín, Dr. Juan Frau, Dr. Daniel Glossman‐Mitnik
Formato:	article
Lenguaje:	EN
Publicado:	Wiley-VCH 2021
Materias:	cheminformatics conceptual DFT homophymines marine cyclopeptides pharmacokinetics Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/5ffcf5f66b5f4c1aae6ae42cf435c480
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spelling	oai:doaj.org-article:5ffcf5f66b5f4c1aae6ae42cf435c4802021-11-27T06:12:47ZComputational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides2191-136310.1002/open.202100178https://doaj.org/article/5ffcf5f66b5f4c1aae6ae42cf435c4802021-11-01T00:00:00Zhttps://doi.org/10.1002/open.202100178https://doaj.org/toc/2191-1363Abstract 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.Dr. Norma Flores‐HolguínDr. Juan FrauDr. Daniel Glossman‐MitnikWiley-VCHarticlecheminformaticsconceptual DFThomophyminesmarine cyclopeptidespharmacokineticsChemistryQD1-999ENChemistryOpen, Vol 10, Iss 11, Pp 1142-1149 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	cheminformatics conceptual DFT homophymines marine cyclopeptides pharmacokinetics Chemistry QD1-999
spellingShingle	cheminformatics conceptual DFT homophymines marine cyclopeptides pharmacokinetics Chemistry QD1-999 Dr. Norma Flores‐Holguín Dr. Juan Frau Dr. Daniel Glossman‐Mitnik Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
description	Abstract 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.
format	article
author	Dr. Norma Flores‐Holguín Dr. Juan Frau Dr. Daniel Glossman‐Mitnik
author_facet	Dr. Norma Flores‐Holguín Dr. Juan Frau Dr. Daniel Glossman‐Mitnik
author_sort	Dr. Norma Flores‐Holguín
title	Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
title_short	Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
title_full	Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
title_fullStr	Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
title_full_unstemmed	Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
title_sort	computational pharmacokinetics report, admet study and conceptual dft‐based estimation of the chemical reactivity properties of marine cyclopeptides
publisher	Wiley-VCH
publishDate	2021
url	https://doaj.org/article/5ffcf5f66b5f4c1aae6ae42cf435c480
work_keys_str_mv	AT drnormafloresholguin computationalpharmacokineticsreportadmetstudyandconceptualdftbasedestimationofthechemicalreactivitypropertiesofmarinecyclopeptides AT drjuanfrau computationalpharmacokineticsreportadmetstudyandconceptualdftbasedestimationofthechemicalreactivitypropertiesofmarinecyclopeptides AT drdanielglossmanmitnik computationalpharmacokineticsreportadmetstudyandconceptualdftbasedestimationofthechemicalreactivitypropertiesofmarinecyclopeptides
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Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

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