Figure 5

(A) The \(\Delta\)G\(_{Bind}^{Residue}\) values of DMPC (top) and voxilaprevir (bottom) in complex with Ves a 1, the contributing residues involved in ligand binding are coloured according to their \(\Delta\)G\(_{Bind}^{Residue}\) values, where the dark red, dark gold, and sea green lines represent the data obtained from the three individual simulations. (B) The energy contribution of DMPC (top) and voxilaprevir (bottom), where the vdW (\(\Delta E_{vdW}^{MM/PBSA}\)+\(\Delta G_{Sol}^{Nonpolar,MM/PBSA}\)) and electrostatic (\(\Delta E_{Ele}^{MM/PBSA}\)+\(\Delta G_{Sol}^{Polar,MM/PBSA}\)) energies are represented in leaf green line and purple line, respectively, the circle, square, and rhombus shapes illustrate the data obtained from the three individual simulations. (C) Pharmacophore models and interaction maps with percentage of occurrence in the last 10 ns, calculated by LigandScout software⁴³ of of Ves a 1 at catalytic site that contributed to the binding of DMPC (top, left and right) and voxilaprevir (bottom, left and right), where hydrogen bond and hydrophobic interaction are presented as green/red spheres and dashed-arrows, and yellow sphere, respectively.