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Table 1 Protein-ligand interactions

From: Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

Ligand Target protein (PDB ID) Global energy (Kcal/mol) Attractive VdW (Kcal/mol) Repulsive VdW (Kcal/mol) Atomic contact energy (ACE) (Kcal/mol)
Moscatilin APC10/DOC1 (IJHJ) − 28.84 − 14.50 2.45 − 6.74
Resveratrol − 22.62 − 10.65 0.62 − 6.14
Mitomycin-C − 31.80 − 15.01 2.82 − 8.43
Paclitaxel − 19.20 − 13.77 4.77 − 6.34
Colchicine − 22.72 − 16.24 11.73 − 6.64
Shikonin − 29.60 − 14.06 3.04 − 8.97
Moscatilin PKM2 (IZJH) − 28.91 − 14.46 5.23 − 8.23
Resveratrol − 34.01 − 15.96 6.77 − 11.09
Mitomycin-C − 26.37 − 14.99 3.71 − 4.85
Paclitaxel − 59.86 − 26.79 11.38 − 18.73
Colchicine − 36.51 − 16.23 6.07 − 11.10
Shikonin − 36.31 − 13.91 2.77 − 11.44