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In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation
OBJECTIVE: To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses. METHODS: In this study, we performed an in-silico survey of 25 potential natural compounds acting agains...
Autores principales: | , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer Singapore
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8672856/ https://www.ncbi.nlm.nih.gov/pubmed/34913151 http://dx.doi.org/10.1007/s11655-021-3504-5 |
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author | Hossain, Rajib Sarkar, Chandan Hassan, Shardar Mohammad Hafiz Khan, Rasel Ahmed Arman, Mohammad Ray, Pranta Islam, Muhammad Torequl Daştan, Sevgi Durna Sharifi-Rad, Javad Almarhoon, Zainab M. Martorell, Miquel Setzer, William N. Calina, Daniela |
author_facet | Hossain, Rajib Sarkar, Chandan Hassan, Shardar Mohammad Hafiz Khan, Rasel Ahmed Arman, Mohammad Ray, Pranta Islam, Muhammad Torequl Daştan, Sevgi Durna Sharifi-Rad, Javad Almarhoon, Zainab M. Martorell, Miquel Setzer, William N. Calina, Daniela |
author_sort | Hossain, Rajib |
collection | PubMed |
description | OBJECTIVE: To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses. METHODS: In this study, we performed an in-silico survey of 25 potential natural compounds acting against SARS-CoV-2. Molecular docking studies were carried out using compounds against 3-chymotrypsin-like protease (3CL(PRO)), papain-like protease (PL(PRO)), RNA-dependent RNA polymerase (RdRp), non-structural protein (nsp), human angiotensin converting enzyme 2 receptor (hACE2R), spike glycoprotein (S protein), abelson murine leukemia viral oncogene homolog 1 (ABL1), calcineurin-nuclear factor of activated T-cells (NFAT) and transmembrane protease serine 2. RESULTS: Among the screened compounds, amentoflavone showed the best binding affinity with the 3CL(PRO), RdRp, nsp13, nsp15, hACE2R. ABL1 and calcineurin-NFAT; berbamine with hACE2R and ABL1; cepharanthine with nsp10, nsp14, nsp16, S protein and ABL1; glucogallin with nsp15; and papyriflavonol A with PL(PRO) protein. Other good interacting compounds were juglanin, betulinic acid, betulonic acid, broussooflavan A, tomentin A, B and E, 7-methoxycryptopleurine, aloe emodin, quercetin, tanshinone I, tylophorine and furruginol, which also showed excellent binding affinity towards a number of target proteins. Most of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this study. CONCLUSION: Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2. ELECTRONIC SUPPLEMENTARY MATERIAL: Supplementary materials (Appendixes 1–6) are available in the online version of this article at DOI: 10.1007/s11655-021-3504-5 |
format | Online Article Text |
id | pubmed-8672856 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Springer Singapore |
record_format | MEDLINE/PubMed |
spelling | pubmed-86728562021-12-15 In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation Hossain, Rajib Sarkar, Chandan Hassan, Shardar Mohammad Hafiz Khan, Rasel Ahmed Arman, Mohammad Ray, Pranta Islam, Muhammad Torequl Daştan, Sevgi Durna Sharifi-Rad, Javad Almarhoon, Zainab M. Martorell, Miquel Setzer, William N. Calina, Daniela Chin J Integr Med Original Article OBJECTIVE: To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses. METHODS: In this study, we performed an in-silico survey of 25 potential natural compounds acting against SARS-CoV-2. Molecular docking studies were carried out using compounds against 3-chymotrypsin-like protease (3CL(PRO)), papain-like protease (PL(PRO)), RNA-dependent RNA polymerase (RdRp), non-structural protein (nsp), human angiotensin converting enzyme 2 receptor (hACE2R), spike glycoprotein (S protein), abelson murine leukemia viral oncogene homolog 1 (ABL1), calcineurin-nuclear factor of activated T-cells (NFAT) and transmembrane protease serine 2. RESULTS: Among the screened compounds, amentoflavone showed the best binding affinity with the 3CL(PRO), RdRp, nsp13, nsp15, hACE2R. ABL1 and calcineurin-NFAT; berbamine with hACE2R and ABL1; cepharanthine with nsp10, nsp14, nsp16, S protein and ABL1; glucogallin with nsp15; and papyriflavonol A with PL(PRO) protein. Other good interacting compounds were juglanin, betulinic acid, betulonic acid, broussooflavan A, tomentin A, B and E, 7-methoxycryptopleurine, aloe emodin, quercetin, tanshinone I, tylophorine and furruginol, which also showed excellent binding affinity towards a number of target proteins. Most of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this study. CONCLUSION: Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2. ELECTRONIC SUPPLEMENTARY MATERIAL: Supplementary materials (Appendixes 1–6) are available in the online version of this article at DOI: 10.1007/s11655-021-3504-5 Springer Singapore 2021-12-15 2022 /pmc/articles/PMC8672856/ /pubmed/34913151 http://dx.doi.org/10.1007/s11655-021-3504-5 Text en © The Chinese Journal of Integrated Traditional and Western Medicine Press and Springer-Verlag GmbH Germany, part of Springer Nature 2021 This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic. |
spellingShingle | Original Article Hossain, Rajib Sarkar, Chandan Hassan, Shardar Mohammad Hafiz Khan, Rasel Ahmed Arman, Mohammad Ray, Pranta Islam, Muhammad Torequl Daştan, Sevgi Durna Sharifi-Rad, Javad Almarhoon, Zainab M. Martorell, Miquel Setzer, William N. Calina, Daniela In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation |
title | In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation |
title_full | In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation |
title_fullStr | In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation |
title_full_unstemmed | In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation |
title_short | In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation |
title_sort | in silico screening of natural products as potential inhibitors of sars-cov-2 using molecular docking simulation |
topic | Original Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8672856/ https://www.ncbi.nlm.nih.gov/pubmed/34913151 http://dx.doi.org/10.1007/s11655-021-3504-5 |
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