Table 3.

MM-GBSA binding free energy change profiles of ligands with PLpro of SARS-CoV2 for docked compounds

Ligand	ΔGBind (Kcal/mol)	ΔGCoulomb (Kcal/mol)	ΔGHbond (Kcal/mol)	ΔGLipo (Kcal/mol)	ΔGPacking (Kcal/mol)	ΔGvdW (Kcal/mol)
GRL-0617	− 66.235	− 19.279	− 2.37	− 26.1	− 3.064	− 46.057
Caesalpiniaphenol A	− 60.297	− 26.503	− 1.614	− 20.966	− 2.187	− 33.475
Sappone B	− 56.638	− 26.669	− 1.654	− 20.012	− 2.294	− 31.72
3’-Deoxysappone B	− 56.993	− 27.047	− 1.608	− 19.968	− 2.245	− 30.657
1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid	− 31.214	− 11.18	− 1.123	− 12.302	− 2.219	− 32.201
Clausine-Z	− 30.634	− 21.314	− 1.594	− 10.23	− 4.294	− 25.255

ΔGBind–Binding energy, ΔGCoulomb–Coulomb energy, ΔGHbond–Hudrogen-bonding correction, ΔGLipo–Lipophilic energy, ΔGPacking–Pi-Pi packing correction, ΔGvdW–Van der Waals energy