In Silico Modeling as a Perspective in Developing Potential Vaccine Candidates and Therapeutics for COVID-19
| Autor: | Asmaa A. Mandour, Iten M. Fawzy, Reham F. Barghash, Vaisali Chandrasekar, Uma Katha, Ajay Singh |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Drug
Virtual screening Materials science drug repurposing SARS CoV2 molecular modeling media_common.quotation_subject In silico remdesevir Surfaces and Interfaces Computational biology vaccines Engineering (General). Civil engineering (General) Surfaces Coatings and Films Clinical trial Drug repositioning Drug development Pandemic Materials Chemistry TA1-2040 ACE-2 Repurposing media_common |
| Zdroj: | Coatings, Vol 11, Iss 1273, p 1273 (2021) |
| ISSN: | 2079-6412 |
| DOI: | 10.3390/coatings11111273 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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