Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approaches
The biological activities of Eleutherine plicata Herb. have been linked to isoeleutherin and eleutherin naphthoquinones. However, there are few reports in the literature regarding the cytotoxic and genotoxic potential of these compounds. There are reports in the literature that the inhibition of top...
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-04-01
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| Series: | Arabian Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S187853522100099X |
| _version_ | 1818656594849693696 |
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| author | Ana Laura Gadelha Castro Jorddy Neves Cruz Daniele Ferreira Sodré Juliana Correa-Barbosa Rufine Azonsivo Mozaniel Santana de Oliveira José Edson de Sousa Siqueira Natasha Costa da Rocha Galucio Marcelo de Oliveira Bahia Rommel Mario Rodriguez Burbano Andrey Moacir do Rosário Marinho Sandro Percário Maria Fâni Dolabela Valdicley Vieira Vale |
| author_facet | Ana Laura Gadelha Castro Jorddy Neves Cruz Daniele Ferreira Sodré Juliana Correa-Barbosa Rufine Azonsivo Mozaniel Santana de Oliveira José Edson de Sousa Siqueira Natasha Costa da Rocha Galucio Marcelo de Oliveira Bahia Rommel Mario Rodriguez Burbano Andrey Moacir do Rosário Marinho Sandro Percário Maria Fâni Dolabela Valdicley Vieira Vale |
| author_sort | Ana Laura Gadelha Castro |
| collection | DOAJ |
| description | The biological activities of Eleutherine plicata Herb. have been linked to isoeleutherin and eleutherin naphthoquinones. However, there are few reports in the literature regarding the cytotoxic and genotoxic potential of these compounds. There are reports in the literature that the inhibition of topoisomerase II (TOPO II) is involved in the toxicity of these compounds, as it causes damage to cellular DNA. In this study, we evaluated the genotoxicity and mutagenicity of these compounds using a bioassay on Allium cepa and micronuclei. We also performed an in silico evaluation of the toxic potential of these molecules using the PreADMET server. Finally, to assess whether binding to TOPO II influences toxicity, we used molecular docking and molecular dynamics (MD) simulations. In silico studies of prediction have demonstrated the identical toxicity profiles and mutagenicity for Algae, Daphnia, and fish. However, eleutherin proved to be more genotoxic, increasing the mitosis index, aberration index, and micronucleus, bud, and bridge were observed during metaphase. The results of docking and MD simulations demonstrated that the compounds were able to interact with the residues present in the enzyme binding pocket. Throughout the MD trajectories, the compounds showed molecular stability and the free energy results prove that the compounds formed a stable complex with TOPO II. These results provide new insights into the genotoxic and mutagenic potential of isoeleutherin and eleutherin. |
| first_indexed | 2024-12-17T03:28:04Z |
| format | Article |
| id | doaj.art-1b3870d3cdad4c90acd34349535af14c |
| institution | Directory Open Access Journal |
| issn | 1878-5352 |
| language | English |
| last_indexed | 2024-12-17T03:28:04Z |
| publishDate | 2021-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Arabian Journal of Chemistry |
| spelling | doaj.art-1b3870d3cdad4c90acd34349535af14c2022-12-21T22:05:21ZengElsevierArabian Journal of Chemistry1878-53522021-04-01144103084Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approachesAna Laura Gadelha Castro0Jorddy Neves Cruz1Daniele Ferreira Sodré2Juliana Correa-Barbosa3Rufine Azonsivo4Mozaniel Santana de Oliveira5José Edson de Sousa Siqueira6Natasha Costa da Rocha Galucio7Marcelo de Oliveira Bahia8Rommel Mario Rodriguez Burbano9Andrey Moacir do Rosário Marinho10Sandro Percário11Maria Fâni Dolabela12Valdicley Vieira Vale13Programa de Pós-Graduação em Ciências Farmacêuticas, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-graduação em Biodiversidade e Biotecnologia (BIONORTE), Universidade Federal do Pará, BrazilFaculdade de Farmácia, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-Graduação em Ciências Farmacêuticas, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-Graduação em Ciências Farmacêuticas, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-graduação em Biodiversidade e Biotecnologia (BIONORTE), Universidade Federal do Pará, BrazilPrograma de Pós-Graduação em Química, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-Graduação em Genética e Biologia Celular, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-Graduação em Neurociências e Biologia Celular, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-Graduação em Genética e Biologia Celular, Universidade Federal do Pará, Belém, PA, Brazil; Programa de Pós-Graduação em Neurociências e Biologia Celular, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-Graduação em Química, Universidade Federal do Pará, Belém, PA, BrazilBionorte, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-Graduação em Ciências Farmacêuticas, Universidade Federal do Pará, Belém, PA, Brazil; Programa de Pós-graduação em Inovação Farmacêutica, Universidade Federal do Pará, Belém, PA, BrazilPrograma de Pós-graduação em Inovação Farmacêutica, Universidade Federal do Pará, Belém, PA, Brazil; Corresponding author.The biological activities of Eleutherine plicata Herb. have been linked to isoeleutherin and eleutherin naphthoquinones. However, there are few reports in the literature regarding the cytotoxic and genotoxic potential of these compounds. There are reports in the literature that the inhibition of topoisomerase II (TOPO II) is involved in the toxicity of these compounds, as it causes damage to cellular DNA. In this study, we evaluated the genotoxicity and mutagenicity of these compounds using a bioassay on Allium cepa and micronuclei. We also performed an in silico evaluation of the toxic potential of these molecules using the PreADMET server. Finally, to assess whether binding to TOPO II influences toxicity, we used molecular docking and molecular dynamics (MD) simulations. In silico studies of prediction have demonstrated the identical toxicity profiles and mutagenicity for Algae, Daphnia, and fish. However, eleutherin proved to be more genotoxic, increasing the mitosis index, aberration index, and micronucleus, bud, and bridge were observed during metaphase. The results of docking and MD simulations demonstrated that the compounds were able to interact with the residues present in the enzyme binding pocket. Throughout the MD trajectories, the compounds showed molecular stability and the free energy results prove that the compounds formed a stable complex with TOPO II. These results provide new insights into the genotoxic and mutagenic potential of isoeleutherin and eleutherin.http://www.sciencedirect.com/science/article/pii/S187853522100099XGenotoxicityMutagenicityNaphthoquinones |
| spellingShingle | Ana Laura Gadelha Castro Jorddy Neves Cruz Daniele Ferreira Sodré Juliana Correa-Barbosa Rufine Azonsivo Mozaniel Santana de Oliveira José Edson de Sousa Siqueira Natasha Costa da Rocha Galucio Marcelo de Oliveira Bahia Rommel Mario Rodriguez Burbano Andrey Moacir do Rosário Marinho Sandro Percário Maria Fâni Dolabela Valdicley Vieira Vale Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approaches Arabian Journal of Chemistry Genotoxicity Mutagenicity Naphthoquinones |
| title | Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approaches |
| title_full | Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approaches |
| title_fullStr | Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approaches |
| title_full_unstemmed | Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approaches |
| title_short | Evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from Eleutherine plicata herb. using bioassays and in silico approaches |
| title_sort | evaluation of the genotoxicity and mutagenicity of isoeleutherin and eleutherin isolated from eleutherine plicata herb using bioassays and in silico approaches |
| topic | Genotoxicity Mutagenicity Naphthoquinones |
| url | http://www.sciencedirect.com/science/article/pii/S187853522100099X |
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