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Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2

BACKGROUND: COVID-19 has mutation capability, and there are no specific drug therapies that are available to fight or inhibit the proteins of this virus. The present study aims to investigate the binding affinity of the bioactive and synthetic compounds with the main protease (Mpro) enzymes and angi...

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Autores principales: Emon, Nazim Uddin, Alam, Md. Munsur, Akter, Irin, Akhter, Saima, Sneha, Anjuman Ara, Irtiza, Md., Afroj, Marufa, Munni, Arifa, Chowdhury, Masruba Hossen, Hossain, Summiya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8204119/
https://www.ncbi.nlm.nih.gov/pubmed/34150913
http://dx.doi.org/10.1186/s43094-021-00275-7
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author Emon, Nazim Uddin
Alam, Md. Munsur
Akter, Irin
Akhter, Saima
Sneha, Anjuman Ara
Irtiza, Md.
Afroj, Marufa
Munni, Arifa
Chowdhury, Masruba Hossen
Hossain, Summiya
author_facet Emon, Nazim Uddin
Alam, Md. Munsur
Akter, Irin
Akhter, Saima
Sneha, Anjuman Ara
Irtiza, Md.
Afroj, Marufa
Munni, Arifa
Chowdhury, Masruba Hossen
Hossain, Summiya
author_sort Emon, Nazim Uddin
collection PubMed
description BACKGROUND: COVID-19 has mutation capability, and there are no specific drug therapies that are available to fight or inhibit the proteins of this virus. The present study aims to investigate the binding affinity of the bioactive and synthetic compounds with the main protease (Mpro) enzymes and angiotensin-converting enzyme 2 (ACE 2) by computational approach. PASS prediction, pharmacokinetics, and toxicological properties prediction studies were performed through the Google PASS prediction and Swiss ADME/T website. Besides, molecular docking studies were accomplished by BIOVIA Discovery Studio 2020, UCSF Chimera, and PyRx autodock vina. RESULTS: The docking scores were inferred and the selected compounds showed results varying from −3.2 to −9.8 (kcal/mol). Theaflavin scored the highest docking score to the 5REB, 6VW1, and 1R42 enzymes and showed the binding affinity as −6.3 kcal/mol, −9.8 kcal/mol, and −8.6 kcal/mol, respectively. Again, kaempferol showed the best binding affinity to the 7BQY (−7.1 kcal/mol) and 6Y2FB (−6.6 kcal/mol) enzymes. All the chemical constituents showed better probability in action in pass prediction analysis. Besides, no ligands (except theaflavin) have any conflict with Lipinski’s rules of five, which authorized the drug probability of these ligands. CONCLUSION: Therefore, the selected compounds could be considered a potential herbal treatment source against SARS-CoV-2.
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spelling pubmed-82041192021-06-15 Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2 Emon, Nazim Uddin Alam, Md. Munsur Akter, Irin Akhter, Saima Sneha, Anjuman Ara Irtiza, Md. Afroj, Marufa Munni, Arifa Chowdhury, Masruba Hossen Hossain, Summiya Futur J Pharm Sci Research BACKGROUND: COVID-19 has mutation capability, and there are no specific drug therapies that are available to fight or inhibit the proteins of this virus. The present study aims to investigate the binding affinity of the bioactive and synthetic compounds with the main protease (Mpro) enzymes and angiotensin-converting enzyme 2 (ACE 2) by computational approach. PASS prediction, pharmacokinetics, and toxicological properties prediction studies were performed through the Google PASS prediction and Swiss ADME/T website. Besides, molecular docking studies were accomplished by BIOVIA Discovery Studio 2020, UCSF Chimera, and PyRx autodock vina. RESULTS: The docking scores were inferred and the selected compounds showed results varying from −3.2 to −9.8 (kcal/mol). Theaflavin scored the highest docking score to the 5REB, 6VW1, and 1R42 enzymes and showed the binding affinity as −6.3 kcal/mol, −9.8 kcal/mol, and −8.6 kcal/mol, respectively. Again, kaempferol showed the best binding affinity to the 7BQY (−7.1 kcal/mol) and 6Y2FB (−6.6 kcal/mol) enzymes. All the chemical constituents showed better probability in action in pass prediction analysis. Besides, no ligands (except theaflavin) have any conflict with Lipinski’s rules of five, which authorized the drug probability of these ligands. CONCLUSION: Therefore, the selected compounds could be considered a potential herbal treatment source against SARS-CoV-2. Springer Berlin Heidelberg 2021-06-15 2021 /pmc/articles/PMC8204119/ /pubmed/34150913 http://dx.doi.org/10.1186/s43094-021-00275-7 Text en © The Author(s) 2021 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
Emon, Nazim Uddin
Alam, Md. Munsur
Akter, Irin
Akhter, Saima
Sneha, Anjuman Ara
Irtiza, Md.
Afroj, Marufa
Munni, Arifa
Chowdhury, Masruba Hossen
Hossain, Summiya
Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2
title Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2
title_full Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2
title_fullStr Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2
title_full_unstemmed Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2
title_short Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2
title_sort virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (mpro) and human angiotensin-converting enzyme 2 (ace 2) of sars-cov-2
topic Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8204119/
https://www.ncbi.nlm.nih.gov/pubmed/34150913
http://dx.doi.org/10.1186/s43094-021-00275-7
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