The computational binding free energies of the designed molecules (T1–T10) with (FP2) using ParDOCK⁵⁹ and AutoDock Vina program⁶⁰.

Compounds	Structures	Computational binding free energy (kcal mol−1) using ParDOCK	Computational binding free energy (kcal mol−1) using AutoDock
T1		−6.31	−5.7
T2		−6.21	−6.8
T3		−6.43	−6.6
T4		−6.15	−6.9
T5		−6.32	−6.4
T6		−6.31	−6.7
T7		−7.91	−6.7
T8		−7.52	−6.5
T9		−6.13	−6.1
T10		−5.91	−6.5
E64		−6.14	−6.9