Article ; Online: Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2.
European journal of pharmacology
2020 Volume 890, Page(s) 173642
Abstract: A methodology for the exploration of clinical suitability of Remdesivir drug to SARS-CoV-2 main protease based on the computational, theoretical analysis pertinent to Gibb's free energy computed from the Molecular Dynamic simulations with OPLS-AA force ... ...
| Abstract | A methodology for the exploration of clinical suitability of Remdesivir drug to SARS-CoV-2 main protease based on the computational, theoretical analysis pertinent to Gibb's free energy computed from the Molecular Dynamic simulations with OPLS-AA force field at 300 K/atmospheric pressure and the variation of thermodynamic potentials over the entire simulation run of 100 ns. This study emphasized the suitability of Remdesivir drug to SARS-CoV-2 protein and the same is emphasized by the results of global clinical trials. This methodology can be applied for future design, development of more specific repurposed inhibitors for the treatment of SARS-CoV-2 infection. |
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| MeSH term(s) | Adenosine Monophosphate/analogs & derivatives ; Adenosine Monophosphate/pharmacology ; Adenosine Monophosphate/therapeutic use ; Alanine/analogs & derivatives ; Alanine/pharmacology ; Alanine/therapeutic use ; Animals ; Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; COVID-19/drug therapy ; Coronavirus 3C Proteases/metabolism ; Humans ; Molecular Dynamics Simulation ; SARS-CoV-2 |
| Chemical Substances | Antiviral Agents ; remdesivir (3QKI37EEHE) ; Adenosine Monophosphate (415SHH325A) ; 3C-like protease, SARS coronavirus (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; Alanine (OF5P57N2ZX) |
| Keywords | covid19 |
| Language | English |
| Publishing date | 2020-10-13 |
| Publishing country | Netherlands |
| Document type | Journal Article ; Review |
| ZDB-ID | 80121-5 |
| ISSN | 1879-0712 ; 0014-2999 |
| ISSN (online) | 1879-0712 |
| ISSN | 0014-2999 |
| DOI | 10.1016/j.ejphar.2020.173642 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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