Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations.

Rajesh Kumar Pathak Won-Il Kim Jun-Mo Kim

Published in: Journal of biological engineering (2023)

Therefore, these can be utilized for the development of novel antiviral drugs against PEDV. However, this requires further validation through in vitro and in vivo studies.

Keyphrases

molecular dynamics
small molecule
density functional theory
protein protein
molecular docking
cancer therapy
single cell
case control
binding protein
bioinformatics analysis
dna binding
transcription factor