| Autor: |
Esther Jamir, Himakshi Sarma, Lipsa Priyadarsinee, Selvaraman Nagamani, Kikrusenuo Kiewhuo, Anamika Singh Gaur, Ravindra K Rawal, Natarajan Arul Murugan, Venkatesan Subramanian, G Narahari Sastry |
| Rok vydání: |
2021 |
| Předmět: |
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| Zdroj: |
Journal of chemical sciences (Bangalore, India). 134(2) |
| ISSN: |
0974-3626 |
| Popis: |
Exploring the new therapeutic indications of known drugs for treating COVID-19, popularly known as drug repurposing, is emerging as a pragmatic approach especially owing to the mounting pressure to control the pandemic. Targeting multiple targets with a single drug by employing drug repurposing known as the polypharmacology approach may be an optimised strategy for the development of effective therapeutics. In this study, virtual screening has been carried out on seven popular SARS-CoV-2 targets (3CLDrug repurposing strategy against SARS-CoV2 drug targets. Computational analysis was performed to identify repurposable approved drug candidates against SARS-CoV2 using approaches such as virtual screening, molecular dynamics simulation and MM-PBSA calculations. Four drugs namely venetoclax, tirilazad, acetyldigitoxin, and ledipasvir have been selected as potential candidates.The online version contains supplementary material available at 10.1007/s12039-022-02046-0. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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