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In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, severa...

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Autores principales: Mousavi, Seyyed Sasan, Karami, Akbar, Haghighi, Tahereh Movahhed, Tumilaar, Sefren Geiner, Fatimawali, Idroes, Rinaldi, Mahmud, Shafi, Celik, Ismail, Ağagündüz, Duygu, Tallei, Trina Ekawati, Emran, Talha Bin, Capasso, Raffaele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8470205/
https://www.ncbi.nlm.nih.gov/pubmed/34577194
http://dx.doi.org/10.3390/molecules26185724
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author Mousavi, Seyyed Sasan
Karami, Akbar
Haghighi, Tahereh Movahhed
Tumilaar, Sefren Geiner
Fatimawali,
Idroes, Rinaldi
Mahmud, Shafi
Celik, Ismail
Ağagündüz, Duygu
Tallei, Trina Ekawati
Emran, Talha Bin
Capasso, Raffaele
author_facet Mousavi, Seyyed Sasan
Karami, Akbar
Haghighi, Tahereh Movahhed
Tumilaar, Sefren Geiner
Fatimawali,
Idroes, Rinaldi
Mahmud, Shafi
Celik, Ismail
Ağagündüz, Duygu
Tallei, Trina Ekawati
Emran, Talha Bin
Capasso, Raffaele
author_sort Mousavi, Seyyed Sasan
collection PubMed
description The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal plants have an antiviral effect that can prevent humans from this coronavirus infection using the most reliable molecular docking method; in our case, we focused on the main protease (M(pro)) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine–M(pro) and somniferine–RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2.
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spelling pubmed-84702052021-09-27 In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2 Mousavi, Seyyed Sasan Karami, Akbar Haghighi, Tahereh Movahhed Tumilaar, Sefren Geiner Fatimawali, Idroes, Rinaldi Mahmud, Shafi Celik, Ismail Ağagündüz, Duygu Tallei, Trina Ekawati Emran, Talha Bin Capasso, Raffaele Molecules Article The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal plants have an antiviral effect that can prevent humans from this coronavirus infection using the most reliable molecular docking method; in our case, we focused on the main protease (M(pro)) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine–M(pro) and somniferine–RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2. MDPI 2021-09-21 /pmc/articles/PMC8470205/ /pubmed/34577194 http://dx.doi.org/10.3390/molecules26185724 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
Mousavi, Seyyed Sasan
Karami, Akbar
Haghighi, Tahereh Movahhed
Tumilaar, Sefren Geiner
Fatimawali,
Idroes, Rinaldi
Mahmud, Shafi
Celik, Ismail
Ağagündüz, Duygu
Tallei, Trina Ekawati
Emran, Talha Bin
Capasso, Raffaele
In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2
title In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2
title_full In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2
title_fullStr In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2
title_full_unstemmed In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2
title_short In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2
title_sort in silico evaluation of iranian medicinal plant phytoconstituents as inhibitors against main protease and the receptor-binding domain of sars-cov-2
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8470205/
https://www.ncbi.nlm.nih.gov/pubmed/34577194
http://dx.doi.org/10.3390/molecules26185724
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