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Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study
The recent coronavirus disease 2019 (COVID-19) pandemic is a global threat for healthcare management and the economic system, and effective treatments against the pathogenic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus responsible for this disease have not yet progressed beyond...
Autores principales: | , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8070553/ https://www.ncbi.nlm.nih.gov/pubmed/33921289 http://dx.doi.org/10.3390/molecules26082210 |
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author | Mahmud, Shafi Paul, Gobindo Kumar Afroze, Mirola Islam, Shirmin Gupt, Swagota Briti Ray Razu, Mamudul Hasan Biswas, Suvro Zaman, Shahriar Uddin, Md. Salah Khan, Mala Cacciola, Nunzio Antonio Emran, Talha Bin Saleh, Md. Abu Capasso, Raffaele Simal-Gandara, Jesus |
author_facet | Mahmud, Shafi Paul, Gobindo Kumar Afroze, Mirola Islam, Shirmin Gupt, Swagota Briti Ray Razu, Mamudul Hasan Biswas, Suvro Zaman, Shahriar Uddin, Md. Salah Khan, Mala Cacciola, Nunzio Antonio Emran, Talha Bin Saleh, Md. Abu Capasso, Raffaele Simal-Gandara, Jesus |
author_sort | Mahmud, Shafi |
collection | PubMed |
description | The recent coronavirus disease 2019 (COVID-19) pandemic is a global threat for healthcare management and the economic system, and effective treatments against the pathogenic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus responsible for this disease have not yet progressed beyond the developmental phases. As drug refinement and vaccine progression require enormously broad investments of time, alternative strategies are urgently needed. In this study, we examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2. The antioxidant activities of A. officinalis leaf and fruit extracts at 150 µg/mL were 95.97% and 92.48%, respectively. Furthermore, both extracts displayed low cytotoxicity levels against Artemia salina. The gas chromatography–mass spectroscopy analysis confirmed the identifies of 75 phytochemicals from both extracts, and four potent compounds, triacontane, hexacosane, methyl linoleate, and methyl palminoleate, had binding free energy values of −6.75, −6.7, −6.3, and −6.3 Kcal/mol, respectively, in complexes with the SARS-CoV-2 main protease. The active residues Cys145, Met165, Glu166, Gln189, and Arg188 in the main protease formed non-bonded interactions with the screened compounds. The root-mean-square difference (RMSD), root-mean-square fluctuations (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), and hydrogen bond data from a molecular dynamics simulation study confirmed the docked complexes′ binding rigidity in the atomistic simulated environment. However, this study′s findings require in vitro and in vivo validation to ensure the possible inhibitory effects and pharmacological efficacy of the identified compounds. |
format | Online Article Text |
id | pubmed-8070553 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-80705532021-04-26 Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study Mahmud, Shafi Paul, Gobindo Kumar Afroze, Mirola Islam, Shirmin Gupt, Swagota Briti Ray Razu, Mamudul Hasan Biswas, Suvro Zaman, Shahriar Uddin, Md. Salah Khan, Mala Cacciola, Nunzio Antonio Emran, Talha Bin Saleh, Md. Abu Capasso, Raffaele Simal-Gandara, Jesus Molecules Article The recent coronavirus disease 2019 (COVID-19) pandemic is a global threat for healthcare management and the economic system, and effective treatments against the pathogenic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus responsible for this disease have not yet progressed beyond the developmental phases. As drug refinement and vaccine progression require enormously broad investments of time, alternative strategies are urgently needed. In this study, we examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2. The antioxidant activities of A. officinalis leaf and fruit extracts at 150 µg/mL were 95.97% and 92.48%, respectively. Furthermore, both extracts displayed low cytotoxicity levels against Artemia salina. The gas chromatography–mass spectroscopy analysis confirmed the identifies of 75 phytochemicals from both extracts, and four potent compounds, triacontane, hexacosane, methyl linoleate, and methyl palminoleate, had binding free energy values of −6.75, −6.7, −6.3, and −6.3 Kcal/mol, respectively, in complexes with the SARS-CoV-2 main protease. The active residues Cys145, Met165, Glu166, Gln189, and Arg188 in the main protease formed non-bonded interactions with the screened compounds. The root-mean-square difference (RMSD), root-mean-square fluctuations (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), and hydrogen bond data from a molecular dynamics simulation study confirmed the docked complexes′ binding rigidity in the atomistic simulated environment. However, this study′s findings require in vitro and in vivo validation to ensure the possible inhibitory effects and pharmacological efficacy of the identified compounds. MDPI 2021-04-12 /pmc/articles/PMC8070553/ /pubmed/33921289 http://dx.doi.org/10.3390/molecules26082210 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Mahmud, Shafi Paul, Gobindo Kumar Afroze, Mirola Islam, Shirmin Gupt, Swagota Briti Ray Razu, Mamudul Hasan Biswas, Suvro Zaman, Shahriar Uddin, Md. Salah Khan, Mala Cacciola, Nunzio Antonio Emran, Talha Bin Saleh, Md. Abu Capasso, Raffaele Simal-Gandara, Jesus Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study |
title | Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study |
title_full | Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study |
title_fullStr | Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study |
title_full_unstemmed | Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study |
title_short | Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study |
title_sort | efficacy of phytochemicals derived from avicennia officinalis for the management of covid-19: a combined in silico and biochemical study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8070553/ https://www.ncbi.nlm.nih.gov/pubmed/33921289 http://dx.doi.org/10.3390/molecules26082210 |
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