Journal
FUTURE VIROLOGY
Volume 16, Issue 7, Pages 491-506Publisher
FUTURE MEDICINE LTD
DOI: 10.2217/fvl-2020-0361
Keywords
ADRP; FDA drugs; molecular docking; molecular dynamic simulation; Nsp3; PCA; SARS-CoV-2
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Novel COVID-19, caused by SARS-CoV-2, is highly infectious and urgently requires therapeutics. Computational methods identified trifluperidol as a potential inhibitor of the ADRP domain of Nsp3, which could help control the spread of COVID-19. Further research and testing are needed to confirm its effectiveness.
Novel COVID-19 is a highly infectious disease that is caused by the recently discovered SARS-CoV-2. It is a fast-spreading disease that urgently requires therapeutics. The current study employed computational regression methods to target the ADP-ribose phosphatase (ADRP) domain of Nsp3 using FDA-approved drugs. Identified leads were further investigated using molecular dynamics simulation (MDS). The screening and MDS results suggest that trifluperidol could be a novel inhibitor of the ADRP domain of Nsp3. Trifluperidol could, therefore, be used to help control the spread of COVID-19, either alone or in combination with antiviral agents.
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