Antiviral phytocompounds "ellagic acid" and "(+)-sesamin" of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction.
Abd Kakhar UmarJames H ZothantluangaKeerthic AswinSaipul MaulanaMuhammad Sulaiman ZubairH LalhlenmawiaMithun RudrapalDipak ChetiaPublished in: Structural chemistry (2022)
The online version contains supplementary material available at 10.1007/s11224-022-01959-3.