Table 5.

MM-GBSA binding free energy results (ΔG bind, ΔG Hbond, ΔG lipophilic and ΔG van der Waals in kcal/mol) of compounds 1–3 in MTHFD2.

Entry	ΔG bind	ΔG Hbond	ΔG lipophilic	ΔG van der Waals	IC50 (nM)
Compound 1	− 79.46	− 7.50	− 13.14	− 66.84	11
Compound 2	− 72.03	− 7.27	− 11.61	− 54.78	254
Compound 3	− 81.78	− 7.48	− 11.60	− 61.02	47