Open AccessReappraisal of trifluperidol against Nsp3 as a potential therapeutic for novel COVID-19: a molecular docking and dynamics study
Author(s) -
A. K. Pandey,
Mohit Sharma
Publication year - 2021
Publication title -
future virology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.462
H-Index - 34
eISSN - 1746-0808
pISSN - 1746-0794
DOI - 10.2217/fvl-2020-0361
Subject(s) - covid-19 , computational biology , docking (animal) , molecular dynamics , virology , infectious disease (medical specialty) , biology , disease , chemistry , medicine , veterinary medicine , computational chemistry , outbreak
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.