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Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay
BACKGROUND: Mondia whitei root is often used in Africa as a local therapeutic agent for libido enhancement. The fractions of the M. whitei leaves (MWL) lack chemical characterization of their bioactive components and possible molecular targets. We characterized and investigated its molecular target...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer Berlin Heidelberg
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9794650/ https://www.ncbi.nlm.nih.gov/pubmed/36574159 http://dx.doi.org/10.1186/s43141-022-00440-2 |
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author | Onohuean, Hope Onohuean, Fanny Eseohe Igbinoba, Sharon Iyobor Ezeonwumelu, Joseph Obiezu Chukwujekwu Agu, Peter Chinedu Ifie, Josiah Eseoghene Deusdedit, Tusubira Aja, Patrick Maduabuchi |
author_facet | Onohuean, Hope Onohuean, Fanny Eseohe Igbinoba, Sharon Iyobor Ezeonwumelu, Joseph Obiezu Chukwujekwu Agu, Peter Chinedu Ifie, Josiah Eseoghene Deusdedit, Tusubira Aja, Patrick Maduabuchi |
author_sort | Onohuean, Hope |
collection | PubMed |
description | BACKGROUND: Mondia whitei root is often used in Africa as a local therapeutic agent for libido enhancement. The fractions of the M. whitei leaves (MWL) lack chemical characterization of their bioactive components and possible molecular targets. We characterized and investigated its molecular target as therapeutic agents in an in vitro and in silico assay. Mineral compositions, antioxidant, and GC-MS characterization were studied. The cytotoxicity effect was measured on HeLa and HT-29 cells by MTT assay. In silico potential inhibitors of Cathepsin B (CathB) as a cancer biomarker were determined. RESULTS: The flame photometry produced marked Na(+) and K(+). GC-MS revealed eighteen bioactive components. The fractions (chloroformic 47.00, ethanolic 45.52, and aqueous 40.13) of MWL caused a higher inhibition ratio compared to standards. The MWL showed a significant cytotoxic effect on the treated cell lines at concentrations of 150 and 200 μg/ml and 100, 150, and 200 μg/ml for HT-29 and HeLa cells, respectively. Ten bioactives (MWL 4, 5, 6, 8, 9, 10, 14, 15, 17, and 18) showed potential inhibition of CathB with binding affinities of −4.40 to −8.3 Kcal/Mol. However, MWL 4, 9, 14, and 17 which have higher binding affinities (−6.7, −7.1, −8.2, and −8.3, respectively) than the standard inhibitor (−6.5) were the lead molecules. CONCLUSION: These chemical profiles and potential molecular targets unraveled in this study propose that MWL has a promising anticancer activity. GRAPHICAL ABSTRACT: [Image: see text] |
format | Online Article Text |
id | pubmed-9794650 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Springer Berlin Heidelberg |
record_format | MEDLINE/PubMed |
spelling | pubmed-97946502023-01-17 Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay Onohuean, Hope Onohuean, Fanny Eseohe Igbinoba, Sharon Iyobor Ezeonwumelu, Joseph Obiezu Chukwujekwu Agu, Peter Chinedu Ifie, Josiah Eseoghene Deusdedit, Tusubira Aja, Patrick Maduabuchi J Genet Eng Biotechnol Research BACKGROUND: Mondia whitei root is often used in Africa as a local therapeutic agent for libido enhancement. The fractions of the M. whitei leaves (MWL) lack chemical characterization of their bioactive components and possible molecular targets. We characterized and investigated its molecular target as therapeutic agents in an in vitro and in silico assay. Mineral compositions, antioxidant, and GC-MS characterization were studied. The cytotoxicity effect was measured on HeLa and HT-29 cells by MTT assay. In silico potential inhibitors of Cathepsin B (CathB) as a cancer biomarker were determined. RESULTS: The flame photometry produced marked Na(+) and K(+). GC-MS revealed eighteen bioactive components. The fractions (chloroformic 47.00, ethanolic 45.52, and aqueous 40.13) of MWL caused a higher inhibition ratio compared to standards. The MWL showed a significant cytotoxic effect on the treated cell lines at concentrations of 150 and 200 μg/ml and 100, 150, and 200 μg/ml for HT-29 and HeLa cells, respectively. Ten bioactives (MWL 4, 5, 6, 8, 9, 10, 14, 15, 17, and 18) showed potential inhibition of CathB with binding affinities of −4.40 to −8.3 Kcal/Mol. However, MWL 4, 9, 14, and 17 which have higher binding affinities (−6.7, −7.1, −8.2, and −8.3, respectively) than the standard inhibitor (−6.5) were the lead molecules. CONCLUSION: These chemical profiles and potential molecular targets unraveled in this study propose that MWL has a promising anticancer activity. GRAPHICAL ABSTRACT: [Image: see text] Springer Berlin Heidelberg 2022-12-27 /pmc/articles/PMC9794650/ /pubmed/36574159 http://dx.doi.org/10.1186/s43141-022-00440-2 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Research Onohuean, Hope Onohuean, Fanny Eseohe Igbinoba, Sharon Iyobor Ezeonwumelu, Joseph Obiezu Chukwujekwu Agu, Peter Chinedu Ifie, Josiah Eseoghene Deusdedit, Tusubira Aja, Patrick Maduabuchi Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay |
title | Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay |
title_full | Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay |
title_fullStr | Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay |
title_full_unstemmed | Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay |
title_short | Elucidation of chemical profiles and molecular targets of Mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay |
title_sort | elucidation of chemical profiles and molecular targets of mondia whitei leave fractions bioactive as novel therapeutics: an in vitro and in silico assay |
topic | Research |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9794650/ https://www.ncbi.nlm.nih.gov/pubmed/36574159 http://dx.doi.org/10.1186/s43141-022-00440-2 |
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