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The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase
B. vulgaris extracts possess antioxidant, anti-inflammatory along with its role in improving memory disorders. Subsequently, in vitro and in silico studies of its purified phytochemicals may expand complementary and alternative Alzheimer’s therapeutic option. Super activation of acetylcholinesterase...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Public Library of Science
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8893657/ https://www.ncbi.nlm.nih.gov/pubmed/35239683 http://dx.doi.org/10.1371/journal.pone.0264074 |
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author | Rehman, Sidra Ali Ashfaq, Usman Sufyan, Muhammad Shahid, Imran Ijaz, Bushra Hussain, Mureed |
author_facet | Rehman, Sidra Ali Ashfaq, Usman Sufyan, Muhammad Shahid, Imran Ijaz, Bushra Hussain, Mureed |
author_sort | Rehman, Sidra |
collection | PubMed |
description | B. vulgaris extracts possess antioxidant, anti-inflammatory along with its role in improving memory disorders. Subsequently, in vitro and in silico studies of its purified phytochemicals may expand complementary and alternative Alzheimer’s therapeutic option. Super activation of acetylcholinesterase enzyme is associated explicitly with Alzheimer’s disease (AD) ultimately resulting in senile dementia. Hence, acetylcholinesterase enzyme inhibition is employed as a promising approach for AD treatment. Many FDA approved drugs are unable to cure the disease progression completely. The Present study was devised to explore the potential bioactive phytochemicals of B. vulgaris as alternative therapeutic agents against AD by conducting in vitro and in silico studies. To achieve this, chemical structures of phytochemicals were recruited from PubChem. Further, these compounds were analyzed for their binding affinities towards acetylcholinesterase (AChE) enzyme. Pharmacophoric ligand-based models showed major characteristics like, HBA, HBD, hydrophobicity, aromaticity and positively ionizable surface morphology for receptor binding. Virtual screening identified three hit compounds including betanin, myricetin and folic acid with least binding score compared to the reference drug, donepezil (-17 kcal/mol). Further, in vitro studies for anti-acetylcholinesterase activity of betanin and glycine betaine were performed. Dose response analysis showed 1.271 μM and 1.203 μM 50% inhibitory concentration (IC(50)) values for betanin and glycine betaine compounds respectively. Our findings indicate that phytoconstituents of B. vulgaris can be implicated as an alternative therapeutic drug candidate for cognitive disorders like Alzheimer’s disease. |
format | Online Article Text |
id | pubmed-8893657 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Public Library of Science |
record_format | MEDLINE/PubMed |
spelling | pubmed-88936572022-03-04 The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase Rehman, Sidra Ali Ashfaq, Usman Sufyan, Muhammad Shahid, Imran Ijaz, Bushra Hussain, Mureed PLoS One Research Article B. vulgaris extracts possess antioxidant, anti-inflammatory along with its role in improving memory disorders. Subsequently, in vitro and in silico studies of its purified phytochemicals may expand complementary and alternative Alzheimer’s therapeutic option. Super activation of acetylcholinesterase enzyme is associated explicitly with Alzheimer’s disease (AD) ultimately resulting in senile dementia. Hence, acetylcholinesterase enzyme inhibition is employed as a promising approach for AD treatment. Many FDA approved drugs are unable to cure the disease progression completely. The Present study was devised to explore the potential bioactive phytochemicals of B. vulgaris as alternative therapeutic agents against AD by conducting in vitro and in silico studies. To achieve this, chemical structures of phytochemicals were recruited from PubChem. Further, these compounds were analyzed for their binding affinities towards acetylcholinesterase (AChE) enzyme. Pharmacophoric ligand-based models showed major characteristics like, HBA, HBD, hydrophobicity, aromaticity and positively ionizable surface morphology for receptor binding. Virtual screening identified three hit compounds including betanin, myricetin and folic acid with least binding score compared to the reference drug, donepezil (-17 kcal/mol). Further, in vitro studies for anti-acetylcholinesterase activity of betanin and glycine betaine were performed. Dose response analysis showed 1.271 μM and 1.203 μM 50% inhibitory concentration (IC(50)) values for betanin and glycine betaine compounds respectively. Our findings indicate that phytoconstituents of B. vulgaris can be implicated as an alternative therapeutic drug candidate for cognitive disorders like Alzheimer’s disease. Public Library of Science 2022-03-03 /pmc/articles/PMC8893657/ /pubmed/35239683 http://dx.doi.org/10.1371/journal.pone.0264074 Text en © 2022 Rehman et al https://creativecommons.org/licenses/by/4.0/This is an open access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. |
spellingShingle | Research Article Rehman, Sidra Ali Ashfaq, Usman Sufyan, Muhammad Shahid, Imran Ijaz, Bushra Hussain, Mureed The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase |
title | The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase |
title_full | The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase |
title_fullStr | The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase |
title_full_unstemmed | The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase |
title_short | The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase |
title_sort | insight of in silico and in vitro evaluation of beta vulgaris phytochemicals against alzheimer’s disease targeting acetylcholinesterase |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8893657/ https://www.ncbi.nlm.nih.gov/pubmed/35239683 http://dx.doi.org/10.1371/journal.pone.0264074 |
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