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Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile

Cancer is a multifactorial disease that continues to increase. Lignans are known to be important anticancer agents. However, due to the structural diversity of lignans, it is difficult to associate anticancer activity with a particular subclass. Therefore, the present study sought to evaluate the as...

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Autores principales: Maia, Mayara dos Santos, Mendonça-Junior, Francisco Jaime Bezerra, Rodrigues, Gabriela Cristina Soares, da Silva, Adriano Soares, de Oliveira, Niara Isis Pereira, da Silva, Pablo Rayff, Felipe, Cícero Francisco Bezerra, Gurgel, Ana Pavla Almeida Diniz, Nayarisseri, Anuraj, Scotti, Marcus Tullius, Scotti, Luciana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10459202/
https://www.ncbi.nlm.nih.gov/pubmed/37630263
http://dx.doi.org/10.3390/molecules28166011
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author Maia, Mayara dos Santos
Mendonça-Junior, Francisco Jaime Bezerra
Rodrigues, Gabriela Cristina Soares
da Silva, Adriano Soares
de Oliveira, Niara Isis Pereira
da Silva, Pablo Rayff
Felipe, Cícero Francisco Bezerra
Gurgel, Ana Pavla Almeida Diniz
Nayarisseri, Anuraj
Scotti, Marcus Tullius
Scotti, Luciana
author_facet Maia, Mayara dos Santos
Mendonça-Junior, Francisco Jaime Bezerra
Rodrigues, Gabriela Cristina Soares
da Silva, Adriano Soares
de Oliveira, Niara Isis Pereira
da Silva, Pablo Rayff
Felipe, Cícero Francisco Bezerra
Gurgel, Ana Pavla Almeida Diniz
Nayarisseri, Anuraj
Scotti, Marcus Tullius
Scotti, Luciana
author_sort Maia, Mayara dos Santos
collection PubMed
description Cancer is a multifactorial disease that continues to increase. Lignans are known to be important anticancer agents. However, due to the structural diversity of lignans, it is difficult to associate anticancer activity with a particular subclass. Therefore, the present study sought to evaluate the association of lignan subclasses with antitumor activity, considering the genetic profile of the variants of the selected targets. To do so, predictive models were built against the targets tyrosine-protein kinase ABL (ABL), epidermal growth factor receptor erbB1 (EGFR), histone deacetylase (HDAC), serine/threonine-protein kinase mTOR (mTOR) and poly [ADP-ribose] polymerase-1 (PARP1). Then, single nucleotide polymorphisms were mapped, target mutations were designed, and molecular docking was performed with the lignans with the best predicted biological activity. The results showed more anticancer activity in the dibenzocyclooctadiene, furofuran and aryltetralin subclasses. The lignans with the best predictive values of biological activity showed varying binding energy results in the presence of certain genetic variants.
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spelling pubmed-104592022023-08-27 Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile Maia, Mayara dos Santos Mendonça-Junior, Francisco Jaime Bezerra Rodrigues, Gabriela Cristina Soares da Silva, Adriano Soares de Oliveira, Niara Isis Pereira da Silva, Pablo Rayff Felipe, Cícero Francisco Bezerra Gurgel, Ana Pavla Almeida Diniz Nayarisseri, Anuraj Scotti, Marcus Tullius Scotti, Luciana Molecules Article Cancer is a multifactorial disease that continues to increase. Lignans are known to be important anticancer agents. However, due to the structural diversity of lignans, it is difficult to associate anticancer activity with a particular subclass. Therefore, the present study sought to evaluate the association of lignan subclasses with antitumor activity, considering the genetic profile of the variants of the selected targets. To do so, predictive models were built against the targets tyrosine-protein kinase ABL (ABL), epidermal growth factor receptor erbB1 (EGFR), histone deacetylase (HDAC), serine/threonine-protein kinase mTOR (mTOR) and poly [ADP-ribose] polymerase-1 (PARP1). Then, single nucleotide polymorphisms were mapped, target mutations were designed, and molecular docking was performed with the lignans with the best predicted biological activity. The results showed more anticancer activity in the dibenzocyclooctadiene, furofuran and aryltetralin subclasses. The lignans with the best predictive values of biological activity showed varying binding energy results in the presence of certain genetic variants. MDPI 2023-08-11 /pmc/articles/PMC10459202/ /pubmed/37630263 http://dx.doi.org/10.3390/molecules28166011 Text en © 2023 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 Article
Maia, Mayara dos Santos
Mendonça-Junior, Francisco Jaime Bezerra
Rodrigues, Gabriela Cristina Soares
da Silva, Adriano Soares
de Oliveira, Niara Isis Pereira
da Silva, Pablo Rayff
Felipe, Cícero Francisco Bezerra
Gurgel, Ana Pavla Almeida Diniz
Nayarisseri, Anuraj
Scotti, Marcus Tullius
Scotti, Luciana
Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile
title Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile
title_full Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile
title_fullStr Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile
title_full_unstemmed Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile
title_short Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile
title_sort virtual screening of different subclasses of lignans with anticancer potential and based on genetic profile
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10459202/
https://www.ncbi.nlm.nih.gov/pubmed/37630263
http://dx.doi.org/10.3390/molecules28166011
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