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Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

Computer modeling is a method that is widely used in scientific investigations to predict the biological activity, toxicity, pharmacokinetics, and synthesis strategy of compounds based on the structure of the molecule. This work is a systematic review of articles performed in accordance with the rec...

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Autores principales: Taldaev, Amir, Terekhov, Roman, Nikitin, Ilya, Zhevlakova, Anastasiya, Selivanova, Irina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9181432/
https://www.ncbi.nlm.nih.gov/pubmed/35682702
http://dx.doi.org/10.3390/ijms23116023
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author Taldaev, Amir
Terekhov, Roman
Nikitin, Ilya
Zhevlakova, Anastasiya
Selivanova, Irina
author_facet Taldaev, Amir
Terekhov, Roman
Nikitin, Ilya
Zhevlakova, Anastasiya
Selivanova, Irina
author_sort Taldaev, Amir
collection PubMed
description Computer modeling is a method that is widely used in scientific investigations to predict the biological activity, toxicity, pharmacokinetics, and synthesis strategy of compounds based on the structure of the molecule. This work is a systematic review of articles performed in accordance with the recommendations of PRISMA and contains information on computer modeling of the interaction of classical flavonoids with different biological targets. The review of used computational approaches is presented. Furthermore, the affinities of flavonoids to different targets that are associated with the infection, cardiovascular, and oncological diseases are discussed. Additionally, the methodology of bias risks in molecular docking research based on principles of evidentiary medicine was suggested and discussed. Based on this data, the most active groups of flavonoids and lead compounds for different targets were determined. It was concluded that flavonoids are a promising object for drug development and further research of pharmacology by in vitro, ex vivo, and in vivo models is required.
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spelling pubmed-91814322022-06-10 Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling Taldaev, Amir Terekhov, Roman Nikitin, Ilya Zhevlakova, Anastasiya Selivanova, Irina Int J Mol Sci Review Computer modeling is a method that is widely used in scientific investigations to predict the biological activity, toxicity, pharmacokinetics, and synthesis strategy of compounds based on the structure of the molecule. This work is a systematic review of articles performed in accordance with the recommendations of PRISMA and contains information on computer modeling of the interaction of classical flavonoids with different biological targets. The review of used computational approaches is presented. Furthermore, the affinities of flavonoids to different targets that are associated with the infection, cardiovascular, and oncological diseases are discussed. Additionally, the methodology of bias risks in molecular docking research based on principles of evidentiary medicine was suggested and discussed. Based on this data, the most active groups of flavonoids and lead compounds for different targets were determined. It was concluded that flavonoids are a promising object for drug development and further research of pharmacology by in vitro, ex vivo, and in vivo models is required. MDPI 2022-05-27 /pmc/articles/PMC9181432/ /pubmed/35682702 http://dx.doi.org/10.3390/ijms23116023 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Taldaev, Amir
Terekhov, Roman
Nikitin, Ilya
Zhevlakova, Anastasiya
Selivanova, Irina
Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling
title Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling
title_full Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling
title_fullStr Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling
title_full_unstemmed Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling
title_short Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling
title_sort insights into the pharmacological effects of flavonoids: the systematic review of computer modeling
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9181432/
https://www.ncbi.nlm.nih.gov/pubmed/35682702
http://dx.doi.org/10.3390/ijms23116023
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