Cargando…
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...
Autores principales: | , , , , , , , , , |
---|---|
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 |
_version_ | 1783708292946591744 |
---|---|
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. |
format | Online Article Text |
id | pubmed-8204119 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Springer Berlin Heidelberg |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT emonnazimuddin virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT alammdmunsur virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT akteririn virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT akhtersaima virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT snehaanjumanara virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT irtizamd virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT afrojmarufa virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT munniarifa virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT chowdhurymasrubahossen virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 AT hossainsummiya virtualscreeningsofthebioactiveconstituentsofteapricklychaffcatechulemonblackpepperandsyntheticcompoundswiththemainproteasemproandhumanangiotensinconvertingenzyme2ace2ofsarscov2 |