Reports | Vol:.(1234567890)(2021) 11:24494 |doi/10.1038/s41598-021-03569-www.nature.com/scientificreports/FigureReports | Vol:.(1234567890)(2021) 11:24494 |doi/10.1038/s41598-021-03569-www.nature.com/scientificreports/Figure eight. Net MM/GBSA binding absolutely free energy and power dissociation elements (kcal/mol) calculated for the docked poses (orange colour) and MD…