Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics.

Autor: Mohammed, Ahmed O., Abo-Idrees, Mazin I., Makki, Alaa A., Ibraheem, Walaa, Alzain, Abdulrahim A.
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Zdroj: Structural Chemistry; Oct2022, Vol. 33 Issue 5, p1553-1567, 15p
Abstrakt: A virus called severe acute respiratory distress syndrome coronavirus type 2 (SARS‐CoV‐2) is the causing organism of coronavirus disease 2019 (COVID-19), which has severely affected human life and threatened public health. The pandemic took millions of lives worldwide and caused serious negative effects on human society and the economy. SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp) are interesting targets due to their crucial role in viral replication and growth. Since there is only one approved therapy for COVID-19, drug repurposing is a promising approach to finding molecules with potential activity against COVID-19 in a short time and at minimal cost. In this study, virtual screening was performed on the ChEMBL library containing 9923 FDA-approved drugs, using various docking filters with different accuracy. The best drugs with the highest docking scores were further examined for molecular dynamics (MD) studies and MM-GBSA calculations. The results of this study suggest that nadide, cangrelor and denufosol are promising potential candidates against COVID-19. Further in vitro, preclinical and clinical studies of these candidates would help to discover safe and effective anti-COVID-19 drugs. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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