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Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach
Alzheimer's and Parkinson's are neurodegenerative disorders that affect a great number of people around the world, seriously compromising the quality of life of individuals, due to motor and cognitive damage. In these diseases, pharmacological treatment is used only to alleviate symptoms....
Autores principales: | , , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Bentham Science Publishers
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10227923/ https://www.ncbi.nlm.nih.gov/pubmed/36809939 http://dx.doi.org/10.2174/1570159X21666230221123059 |
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author | Rayff da Silva, Pablo de Andrade, Jéssica Cabral de Sousa, Natália Ferreira Portela, Anne Caroline Ribeiro Oliveira Pires, Hugo Fernandes Remígio, Maria Caroline Rodrigues Bezerra da Nóbrega Alves, Danielle de Andrade, Humberto Hugo Nunes Dias, Arthur Lins Salvadori, Mirian Graciela da Silva Stiebbe de Oliveira Golzio, Adriana Maria Fernandes de Castro, Ricardo Dias Scotti, Marcus T. Felipe, Cícero Francisco Bezerra de Almeida, Reinaldo Nóbrega Scotti, Luciana |
author_facet | Rayff da Silva, Pablo de Andrade, Jéssica Cabral de Sousa, Natália Ferreira Portela, Anne Caroline Ribeiro Oliveira Pires, Hugo Fernandes Remígio, Maria Caroline Rodrigues Bezerra da Nóbrega Alves, Danielle de Andrade, Humberto Hugo Nunes Dias, Arthur Lins Salvadori, Mirian Graciela da Silva Stiebbe de Oliveira Golzio, Adriana Maria Fernandes de Castro, Ricardo Dias Scotti, Marcus T. Felipe, Cícero Francisco Bezerra de Almeida, Reinaldo Nóbrega Scotti, Luciana |
author_sort | Rayff da Silva, Pablo |
collection | PubMed |
description | Alzheimer's and Parkinson's are neurodegenerative disorders that affect a great number of people around the world, seriously compromising the quality of life of individuals, due to motor and cognitive damage. In these diseases, pharmacological treatment is used only to alleviate symptoms. This emphasizes the need to discover alternative molecules for use in prevention. Using Molecular Docking, this review aimed to evaluate the anti-Alzheimer’s and anti-Parkinson’s activity of linalool and citronellal, as well as their derivatives. Before performing Molecular Docking simulations, the compounds’ pharmacokinetic characteristics were evaluated. For Molecular Docking, 7 chemical compounds derived from citronellal, and 10 compounds derived from linalool, and molecular targets involved in Alzheimer's and Parkinson's pathophysiology were selected. According to the Lipinski rules, the compounds under study presented good oral absorption and bioavailability. For toxicity, some tissue irritability was observed. For Parkinson-related targets, the citronellal and linalool derived compounds revealed excellent energetic affinity for α-Synuclein, Adenosine Receptors, Monoamine Oxidase (MAO), and Dopamine D(1) receptor proteins. For Alzheimer disease targets, only linalool and its derivatives presented promise against BACE enzyme activity. The compounds studied presented high probability of modulatory activity against the disease targets under study, and are potential candidates for future drugs. |
format | Online Article Text |
id | pubmed-10227923 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Bentham Science Publishers |
record_format | MEDLINE/PubMed |
spelling | pubmed-102279232023-10-11 Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach Rayff da Silva, Pablo de Andrade, Jéssica Cabral de Sousa, Natália Ferreira Portela, Anne Caroline Ribeiro Oliveira Pires, Hugo Fernandes Remígio, Maria Caroline Rodrigues Bezerra da Nóbrega Alves, Danielle de Andrade, Humberto Hugo Nunes Dias, Arthur Lins Salvadori, Mirian Graciela da Silva Stiebbe de Oliveira Golzio, Adriana Maria Fernandes de Castro, Ricardo Dias Scotti, Marcus T. Felipe, Cícero Francisco Bezerra de Almeida, Reinaldo Nóbrega Scotti, Luciana Curr Neuropharmacol Medicine, Neurology, Pharmacology, Neuroscience Alzheimer's and Parkinson's are neurodegenerative disorders that affect a great number of people around the world, seriously compromising the quality of life of individuals, due to motor and cognitive damage. In these diseases, pharmacological treatment is used only to alleviate symptoms. This emphasizes the need to discover alternative molecules for use in prevention. Using Molecular Docking, this review aimed to evaluate the anti-Alzheimer’s and anti-Parkinson’s activity of linalool and citronellal, as well as their derivatives. Before performing Molecular Docking simulations, the compounds’ pharmacokinetic characteristics were evaluated. For Molecular Docking, 7 chemical compounds derived from citronellal, and 10 compounds derived from linalool, and molecular targets involved in Alzheimer's and Parkinson's pathophysiology were selected. According to the Lipinski rules, the compounds under study presented good oral absorption and bioavailability. For toxicity, some tissue irritability was observed. For Parkinson-related targets, the citronellal and linalool derived compounds revealed excellent energetic affinity for α-Synuclein, Adenosine Receptors, Monoamine Oxidase (MAO), and Dopamine D(1) receptor proteins. For Alzheimer disease targets, only linalool and its derivatives presented promise against BACE enzyme activity. The compounds studied presented high probability of modulatory activity against the disease targets under study, and are potential candidates for future drugs. Bentham Science Publishers 2023-03-30 2023-03-30 /pmc/articles/PMC10227923/ /pubmed/36809939 http://dx.doi.org/10.2174/1570159X21666230221123059 Text en © 2023 Bentham Science Publishers https://creativecommons.org/licenses/by-nc/4.0/ This is an open access article licensed under the terms of the Creative Commons Attribution-Non-Commercial 4.0 International Public License (CC BY-NC 4.0) (https://creativecommons.org/licenses/by-nc/4.0/), which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited. |
spellingShingle | Medicine, Neurology, Pharmacology, Neuroscience Rayff da Silva, Pablo de Andrade, Jéssica Cabral de Sousa, Natália Ferreira Portela, Anne Caroline Ribeiro Oliveira Pires, Hugo Fernandes Remígio, Maria Caroline Rodrigues Bezerra da Nóbrega Alves, Danielle de Andrade, Humberto Hugo Nunes Dias, Arthur Lins Salvadori, Mirian Graciela da Silva Stiebbe de Oliveira Golzio, Adriana Maria Fernandes de Castro, Ricardo Dias Scotti, Marcus T. Felipe, Cícero Francisco Bezerra de Almeida, Reinaldo Nóbrega Scotti, Luciana Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach |
title | Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach |
title_full | Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach |
title_fullStr | Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach |
title_full_unstemmed | Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach |
title_short | Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach |
title_sort | computational studies applied to linalool and citronellal derivatives against alzheimer's and parkinson's disorders: a review with experimental approach |
topic | Medicine, Neurology, Pharmacology, Neuroscience |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10227923/ https://www.ncbi.nlm.nih.gov/pubmed/36809939 http://dx.doi.org/10.2174/1570159X21666230221123059 |
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