In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19

The potential of computational models to identify new therapeutics and repurpose existing drugs has gained significance in recent times. The current ‘COVID-19’ pandemic caused by the new SARS CoV2 virus has affected over 200 million people and caused over 4 million deaths. The enormity and the conse...

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Autores principales:	Reham F. Barghash, Iten M. Fawzy, Vaisali Chandrasekar, Ajay Vikram Singh, Uma Katha, Asmaa A. Mandour
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	SARS CoV2 vaccines molecular modeling drug repurposing ACE-2 remdesevir Engineering (General). Civil engineering (General) TA1-2040
Acceso en línea:	https://doaj.org/article/fb365af8874843caa5e841101db42c8b
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spelling	oai:doaj.org-article:fb365af8874843caa5e841101db42c8b2021-11-25T17:15:27ZIn Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-1910.3390/coatings111112732079-6412https://doaj.org/article/fb365af8874843caa5e841101db42c8b2021-10-01T00:00:00Zhttps://www.mdpi.com/2079-6412/11/11/1273https://doaj.org/toc/2079-6412The potential of computational models to identify new therapeutics and repurpose existing drugs has gained significance in recent times. The current ‘COVID-19’ pandemic caused by the new SARS CoV2 virus has affected over 200 million people and caused over 4 million deaths. The enormity and the consequences of this viral infection have fueled the research community to identify drugs or vaccines through a relatively expeditious process. The availability of high-throughput datasets has cultivated new strategies for drug development and can provide the foundation towards effective therapy options. Molecular modeling methods using structure-based or computer-aided virtual screening can potentially be employed as research guides to identify novel antiviral agents. This review focuses on in-silico modeling of the potential therapeutic candidates against SARS CoVs, in addition to strategies for vaccine design. Here, we particularly focus on the recently published SARS CoV main protease (Mpro) active site, the RNA-dependent RNA polymerase (RdRp) of SARS CoV2, and the spike S-protein as potential targets for vaccine development. This review can offer future perspectives for further research and the development of COVID-19 therapies via the design of new drug candidates and multi-epitopic vaccines and through the repurposing of either approved drugs or drugs under clinical trial.Reham F. BarghashIten M. FawzyVaisali ChandrasekarAjay Vikram SinghUma KathaAsmaa A. MandourMDPI AGarticleSARS CoV2vaccinesmolecular modelingdrug repurposingACE-2remdesevirEngineering (General). Civil engineering (General)TA1-2040ENCoatings, Vol 11, Iss 1273, p 1273 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	SARS CoV2 vaccines molecular modeling drug repurposing ACE-2 remdesevir Engineering (General). Civil engineering (General) TA1-2040
spellingShingle	SARS CoV2 vaccines molecular modeling drug repurposing ACE-2 remdesevir Engineering (General). Civil engineering (General) TA1-2040 Reham F. Barghash Iten M. Fawzy Vaisali Chandrasekar Ajay Vikram Singh Uma Katha Asmaa A. Mandour In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19
description	The potential of computational models to identify new therapeutics and repurpose existing drugs has gained significance in recent times. The current ‘COVID-19’ pandemic caused by the new SARS CoV2 virus has affected over 200 million people and caused over 4 million deaths. The enormity and the consequences of this viral infection have fueled the research community to identify drugs or vaccines through a relatively expeditious process. The availability of high-throughput datasets has cultivated new strategies for drug development and can provide the foundation towards effective therapy options. Molecular modeling methods using structure-based or computer-aided virtual screening can potentially be employed as research guides to identify novel antiviral agents. This review focuses on in-silico modeling of the potential therapeutic candidates against SARS CoVs, in addition to strategies for vaccine design. Here, we particularly focus on the recently published SARS CoV main protease (Mpro) active site, the RNA-dependent RNA polymerase (RdRp) of SARS CoV2, and the spike S-protein as potential targets for vaccine development. This review can offer future perspectives for further research and the development of COVID-19 therapies via the design of new drug candidates and multi-epitopic vaccines and through the repurposing of either approved drugs or drugs under clinical trial.
format	article
author	Reham F. Barghash Iten M. Fawzy Vaisali Chandrasekar Ajay Vikram Singh Uma Katha Asmaa A. Mandour
author_facet	Reham F. Barghash Iten M. Fawzy Vaisali Chandrasekar Ajay Vikram Singh Uma Katha Asmaa A. Mandour
author_sort	Reham F. Barghash
title	In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19
title_short	In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19
title_full	In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19
title_fullStr	In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19
title_full_unstemmed	In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19
title_sort	in silico modeling as a perspective in developing potential vaccine candidates and therapeutics for covid-19
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/fb365af8874843caa5e841101db42c8b
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In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19

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