Table 5.

Scoring results from molecular docking. The values are the estimated free energy of binding (kcal/mol).

	Rigid Receptor		Enabled Flexibility of E193 and H197
Compound	Lowest a	Mean b	Lowest a	Mean b
APT-Et-DOTA, 5A	−11.26	−11.26	−12.37	−10.24
APT-Pr-DOTA, 5B	−10.84	−9.86	−10.74	−9.27
APT-Bu-DOTA, 5C	−12.26	−11.90	−12.21	−11.83
APT-Ac-HN-NH-DOTA, 5D	−9.64	−9.07	−9.19	−8.68
APT-Ac-Et-DOTA, 5E	−13.74	−13.16	−14.31	−13.60
Aprepitant (APT)	−10.43	−10.31	−10.57	−10.40

^a lowest energy in the best scored cluster; ^b mean energy in the best scored cluster.