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Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies
BACKGROUND: Reports have implicated diabetes mellitus (DM) and Alzheimer’s disease (AD) as some of the global persistent health challenges with no lasting solutions, despite of significant inputs of modern-day pharmaceutical firms. This study therefore, aimed to appraise the in vitro antioxidant pot...
Autores principales: | , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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BioMed Central
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10280950/ https://www.ncbi.nlm.nih.gov/pubmed/37337198 http://dx.doi.org/10.1186/s12906-023-04023-7 |
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author | Afolabi, Olakunle Bamikole Olasehinde, Oluwaseun Ruth Olanipon, Damilola Grace Mabayoje, Samson Olatunde Familua, Olufemi Michael Jaiyesimi, Kikelomo Folake Agboola, Esther Kemi Idowu, Tolulope Olajumoke Obafemi, Olabisi Tajudeen Olaoye, Oyindamola Adeniyi Oloyede, Omotade Ibidun |
author_facet | Afolabi, Olakunle Bamikole Olasehinde, Oluwaseun Ruth Olanipon, Damilola Grace Mabayoje, Samson Olatunde Familua, Olufemi Michael Jaiyesimi, Kikelomo Folake Agboola, Esther Kemi Idowu, Tolulope Olajumoke Obafemi, Olabisi Tajudeen Olaoye, Oyindamola Adeniyi Oloyede, Omotade Ibidun |
author_sort | Afolabi, Olakunle Bamikole |
collection | PubMed |
description | BACKGROUND: Reports have implicated diabetes mellitus (DM) and Alzheimer’s disease (AD) as some of the global persistent health challenges with no lasting solutions, despite of significant inputs of modern-day pharmaceutical firms. This study therefore, aimed to appraise the in vitro antioxidant potential, enzymes inhibitory activities, and as well carry out in silico study on bioactive compounds from polyphenolic-rich extract of Hibiscus cannabinus seed (PEHc). METHODS: In vitro antioxidant assays were performed on PEHc using standard methods while the identification of phytoconstituents was carried out with high performance liquid chromatography (HPLC). For the in silico molecular docking using Schrodinger’s Grid-based ligand docking with energetics software, seven target proteins were retrieved from the database (https://www.rcsb.org/). RESULTS: HPLC technique identified twelve chemical compounds in PEHc, while antioxidant quantification revealed higher total phenolic contents (243.5 ± 0.71 mg GAE/g) than total flavonoid contents (54.06 ± 0.09 mg QE/g) with a significant (p < 0.05) inhibition of ABTS (IC(50) = 218.30 ± 0.87 µg/ml) and 1, 1-diphenyl-2-picrylhydrazyl free radicals (IC(50) = 227.79 ± 0.74 µg/ml). In a similar manner, the extract demonstrated a significant (p < 0.05) inhibitory activity against α-amylase (IC(50) = 256.88 ± 6.15 µg/ml) and α-glucosidase (IC(50) = 183.19 ± 0.23 µg/ml) as well as acetylcholinesterase (IC(50) = 262.95 ± 1.47 µg/ml) and butyrylcholinesterase (IC(50) = 189.97 ± 0.82 µg/ml), respectively. Furthermore, In silico study showed that hibiscetin (a lead) revealed a very strong binding affinity energies for DPP-4, (PDB ID: 1RWQ) and α-amylase (PDB ID: 1SMD), gamma-tocopherol ( for peptide-1 receptor; PDB ID: 3C59, AChE; PDB ID: 4EY7 and BChE; PDB ID: 7B04), cianidanol for α-glucosidase; PDB ID: 7KBJ and kaempferol for Poly [ADP-ribose] polymerase 1 (PARP-1); PDB ID: 6BHV, respectively. More so, ADMET scores revealed drug-like potentials of the lead compounds identified in PEHc. CONCLUSION: As a result, the findings of this study point to potential drug-able compounds in PEHc that could be useful for the management of DM and AD. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s12906-023-04023-7. |
format | Online Article Text |
id | pubmed-10280950 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | BioMed Central |
record_format | MEDLINE/PubMed |
spelling | pubmed-102809502023-06-21 Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies Afolabi, Olakunle Bamikole Olasehinde, Oluwaseun Ruth Olanipon, Damilola Grace Mabayoje, Samson Olatunde Familua, Olufemi Michael Jaiyesimi, Kikelomo Folake Agboola, Esther Kemi Idowu, Tolulope Olajumoke Obafemi, Olabisi Tajudeen Olaoye, Oyindamola Adeniyi Oloyede, Omotade Ibidun BMC Complement Med Ther Research BACKGROUND: Reports have implicated diabetes mellitus (DM) and Alzheimer’s disease (AD) as some of the global persistent health challenges with no lasting solutions, despite of significant inputs of modern-day pharmaceutical firms. This study therefore, aimed to appraise the in vitro antioxidant potential, enzymes inhibitory activities, and as well carry out in silico study on bioactive compounds from polyphenolic-rich extract of Hibiscus cannabinus seed (PEHc). METHODS: In vitro antioxidant assays were performed on PEHc using standard methods while the identification of phytoconstituents was carried out with high performance liquid chromatography (HPLC). For the in silico molecular docking using Schrodinger’s Grid-based ligand docking with energetics software, seven target proteins were retrieved from the database (https://www.rcsb.org/). RESULTS: HPLC technique identified twelve chemical compounds in PEHc, while antioxidant quantification revealed higher total phenolic contents (243.5 ± 0.71 mg GAE/g) than total flavonoid contents (54.06 ± 0.09 mg QE/g) with a significant (p < 0.05) inhibition of ABTS (IC(50) = 218.30 ± 0.87 µg/ml) and 1, 1-diphenyl-2-picrylhydrazyl free radicals (IC(50) = 227.79 ± 0.74 µg/ml). In a similar manner, the extract demonstrated a significant (p < 0.05) inhibitory activity against α-amylase (IC(50) = 256.88 ± 6.15 µg/ml) and α-glucosidase (IC(50) = 183.19 ± 0.23 µg/ml) as well as acetylcholinesterase (IC(50) = 262.95 ± 1.47 µg/ml) and butyrylcholinesterase (IC(50) = 189.97 ± 0.82 µg/ml), respectively. Furthermore, In silico study showed that hibiscetin (a lead) revealed a very strong binding affinity energies for DPP-4, (PDB ID: 1RWQ) and α-amylase (PDB ID: 1SMD), gamma-tocopherol ( for peptide-1 receptor; PDB ID: 3C59, AChE; PDB ID: 4EY7 and BChE; PDB ID: 7B04), cianidanol for α-glucosidase; PDB ID: 7KBJ and kaempferol for Poly [ADP-ribose] polymerase 1 (PARP-1); PDB ID: 6BHV, respectively. More so, ADMET scores revealed drug-like potentials of the lead compounds identified in PEHc. CONCLUSION: As a result, the findings of this study point to potential drug-able compounds in PEHc that could be useful for the management of DM and AD. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s12906-023-04023-7. BioMed Central 2023-06-19 /pmc/articles/PMC10280950/ /pubmed/37337198 http://dx.doi.org/10.1186/s12906-023-04023-7 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This 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/) . The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/ (https://creativecommons.org/publicdomain/zero/1.0/) ) applies to the data made available in this article, unless otherwise stated in a credit line to the data. |
spellingShingle | Research Afolabi, Olakunle Bamikole Olasehinde, Oluwaseun Ruth Olanipon, Damilola Grace Mabayoje, Samson Olatunde Familua, Olufemi Michael Jaiyesimi, Kikelomo Folake Agboola, Esther Kemi Idowu, Tolulope Olajumoke Obafemi, Olabisi Tajudeen Olaoye, Oyindamola Adeniyi Oloyede, Omotade Ibidun Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies |
title | Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies |
title_full | Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies |
title_fullStr | Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies |
title_full_unstemmed | Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies |
title_short | Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies |
title_sort | antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of hibiscus cannabinus l. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies |
topic | Research |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10280950/ https://www.ncbi.nlm.nih.gov/pubmed/37337198 http://dx.doi.org/10.1186/s12906-023-04023-7 |
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