Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations.

ABSTRACT:

Abstract

The unavailability of a proper drug against SARS-CoV-2 infections and the emergence of various variants created a global crisis. In the present work, we have studied the antiviral behavior of feverfew plant in treating COVID-19. We have reported a systematic in silico study with the antiviral effects of various phytoconstituents Borneol (C₁₀H₁₈O), Camphene (C₁₀H₁₆), Camphor (C₁₀H₁₆O), Alpha-thujene (C₁₀H₁₆), Eugenol (C₁₀H₁₄O), Carvacrol (C₁₀H₁₄O) and Parthenolide (C₁₅H₂₀O₃) of feverfew on the viral protein of SARS-CoV-2. Parthenolide shows the best binding affinity with both main protease (M^pro) and

SUBMITTER: Lakhera S 

PROVIDER: S-EPMC8760597 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature