Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
| Autor: | Hadiqa Inam, Farkhanda Yasmin, Nouman Rasool, Arooj Arshad, Waqar Hussain, Shalini Sahai |
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| Rok vydání: | 2021 |
| Předmět: |
2019-20 coronavirus outbreak
Coronavirus disease 2019 (COVID-19) In silico Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) medicine.medical_treatment General Physics and Astronomy 02 engineering and technology Computational biology 010402 general chemistry 01 natural sciences MTase medicine Physical and Theoretical Chemistry ComputingMethodologies_COMPUTERGRAPHICS Protease Inhibitory potential SARS-CoV-2 Thiazolide Derivatives Chemistry COVID-19 021001 nanoscience & nanotechnology In vitro 0104 chemical sciences 0210 nano-technology Research Paper Mpro |
| Zdroj: | Chemical Physics Letters |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2021.138463 |
| Popis: | Graphical abstract Humans around the globe have been severely affected by SARS-CoV-2 and no treatment has yet been authorized for the treatment of this severe condition brought by COVID-19. Here, an in silico research was executed to elucidate the inhibitory potential of selected thiazolides derivatives against SARS-CoV-2 Protease (Mpro) and Methyltransferase (MTase). Based on the analysis; 4 compounds were discovered to have efficacious and remarkable results against the proteins of the interest. Primarily, results obtained through this study not only allude these compounds as potential inhibitors but also pave the way for in vivo and in vitro validation of these compounds. |
| Databáze: | OpenAIRE |
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