Table 3 Represents binding free energies of each complex, calculated by MMPBSA.

From: Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders

Drug name

vdW

EEL

EPB

EnPolar

TOTAL + STD (Kcal/mol)

Orlistat

− 47.3805

− 5.0151

27.3354

− 34.3541

− 13.5671 ± 4.2658

Acarbose

− 36.2241

− 12.0929

34.8462

− 28.2797

− 12.0854 ± 4.9705

Afatinib

− 49.1236

− 128.6558

149.5679

− 31.6261

− 16.9450 ± 4.0926

Control

− 28.8002

− 2.2707

12.7330

− 19.8464

− 2.3095 ± 5.7438

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