Figure 10.

MM-PBSA Calculation of binding free energy.(A) The total binding free energy for all the M^pro and RdRp inhibitor complexes calculated for last 30 ns stable trajectory for a total of 150 frames, each at 200 ps interval. (B) Representative contributions of each energy component for binding free energy for M^pro and RdRp interactions with inhibitors. (C) The contribution of important binding residues of M^pro with Mulberroside E to the total binding free energy. (D) The contribution of important binding residues of RdRp with Emblicanin A to the total binding free energy. The (-ve) values indicate stable complex formation for PfCDPK2_inhibitor complexes, while the (+ve) values indicate a destabilizing effect.