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Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets
SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) is a novel coronavirus for which no known effective antiviral drugs are available. In the present study, to accelerate the discovery of potential drug candidates, bioinformatics-based in silico drug discovery approaches are utilized. We pe...
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/PMC7839017/ https://www.ncbi.nlm.nih.gov/pubmed/33440681 http://dx.doi.org/10.3390/antib10010003 |
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author | Agrawal, Lokesh Poullikkas, Thanasis Eisenhower, Scott Monsanto, Carlo Bakku, Ranjith Kumar Chen, Min-Hua Kalra, Rajkumar Singh |
author_facet | Agrawal, Lokesh Poullikkas, Thanasis Eisenhower, Scott Monsanto, Carlo Bakku, Ranjith Kumar Chen, Min-Hua Kalra, Rajkumar Singh |
author_sort | Agrawal, Lokesh |
collection | PubMed |
description | SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) is a novel coronavirus for which no known effective antiviral drugs are available. In the present study, to accelerate the discovery of potential drug candidates, bioinformatics-based in silico drug discovery approaches are utilized. We performed multiple sequence alignments of the Spike (S) protein with 75 sequences of different viruses from the Orthocoronavirinae subfamily. This provided us with insights into the evolutionarily conserved domains that can be targeted using drugs or specific antibodies. Further, we analyzed the mechanism of SARS-CoV-2 core proteins, i.e., S and RdRp (RNA-dependent RNA polymerase), to elucidate how the virus infection can utilize hemoglobin to decrease the blood oxygen level. Moreover, after a comprehensive literature survey, more than 60 antiviral drugs were chosen. The candidate drugs were then ranked based on their potential to interact with the Spike and RdRp proteins of SARS-CoV-2. The present multidimensional study further advances our understanding of the novel viral molecular targets and potential of computational approaches for therapeutic assessments. The present study can be a steppingstone in the selection of potential drug candidates to be used either as a treatment or as a reference point when designing a new drug/antibody/inhibitory peptide/vaccine against SARS-CoV-2. |
format | Online Article Text |
id | pubmed-7839017 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-78390172021-01-28 Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets Agrawal, Lokesh Poullikkas, Thanasis Eisenhower, Scott Monsanto, Carlo Bakku, Ranjith Kumar Chen, Min-Hua Kalra, Rajkumar Singh Antibodies (Basel) Article SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) is a novel coronavirus for which no known effective antiviral drugs are available. In the present study, to accelerate the discovery of potential drug candidates, bioinformatics-based in silico drug discovery approaches are utilized. We performed multiple sequence alignments of the Spike (S) protein with 75 sequences of different viruses from the Orthocoronavirinae subfamily. This provided us with insights into the evolutionarily conserved domains that can be targeted using drugs or specific antibodies. Further, we analyzed the mechanism of SARS-CoV-2 core proteins, i.e., S and RdRp (RNA-dependent RNA polymerase), to elucidate how the virus infection can utilize hemoglobin to decrease the blood oxygen level. Moreover, after a comprehensive literature survey, more than 60 antiviral drugs were chosen. The candidate drugs were then ranked based on their potential to interact with the Spike and RdRp proteins of SARS-CoV-2. The present multidimensional study further advances our understanding of the novel viral molecular targets and potential of computational approaches for therapeutic assessments. The present study can be a steppingstone in the selection of potential drug candidates to be used either as a treatment or as a reference point when designing a new drug/antibody/inhibitory peptide/vaccine against SARS-CoV-2. MDPI 2021-01-11 /pmc/articles/PMC7839017/ /pubmed/33440681 http://dx.doi.org/10.3390/antib10010003 Text en © 2021 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Agrawal, Lokesh Poullikkas, Thanasis Eisenhower, Scott Monsanto, Carlo Bakku, Ranjith Kumar Chen, Min-Hua Kalra, Rajkumar Singh Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets |
title | Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets |
title_full | Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets |
title_fullStr | Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets |
title_full_unstemmed | Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets |
title_short | Viroinformatics-Based Analysis of SARS-CoV-2 Core Proteins for Potential Therapeutic Targets |
title_sort | viroinformatics-based analysis of sars-cov-2 core proteins for potential therapeutic targets |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7839017/ https://www.ncbi.nlm.nih.gov/pubmed/33440681 http://dx.doi.org/10.3390/antib10010003 |
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