In silico identification of phytocompounds derived from Glycyrrhiza glabra as potential inhibitors of actin assembly-inducing protein in Listeria monocytogenes: a virtual screening and molecular dynamics study

Introduction Natural compounds present in medicinal plants have made significant contributions to the field of drug development due to their diverse therapeutic properties. One such crucial application of the phytocompounds is to suppress the survival of pathogenic microbes that withstand the current treatment regimens. Methods Following an in silico methodology, the primary goal of this study was to understand the potential inhibitory action of 106 phytocompounds of Liquorice ( Glycyrrhiza glabra ) on the virulence protein ActA present in Listeria monocytogenes . The ActA protein was modelled initially and virtual screening was further performed to confirm the potential candidates. Results Xambioona and Licoisoflavone B exhibited good binding affinity values of −10.4 kcal/mol and −8.7 kcal/mol with the AlphaFold model of ActA protein, respectively. Discussion Molecular dynamics (MD) simulation for a timescale of 100 ns and binding free analysis revealed Licoisoflavone B to be a promising phytocompound due to its overall conformational stability.