Table 2. Binding energies of binding poses of 39 and 41 with Endo-A derived from MD simulations.

Compound	Binding pose	Binding energy (kcal mol–1)
39	1	–72.97 ± 6.04
	2	–94.00 ± 9.15
	3	–77.36 ± 7.96
Average		–81.44 ± 11.10
41	1	–52.08 ± 11.26
	2	–60.17 ± 11.56
	3	–55.26 ± 7.95
	4	–58.80 ± 7.83
	5	–54.86 ± 11.17
Average		–56.24 ± 9.95