Molecular docking of DS-3032B, a mouse double minute 2 enzyme antagonist with potential for oncology treatment development

Table 1 Affinity energy and RMSD values of both conformers mouse double minute 2/protonated DS-3032B and mouse double minute 2/non-protonated DS-3032B

Conformer	Affinity energy (kcal/mol)	Dist. From
		RMSD l.b.	RMSD u.b.
MDM2/protonated DS-3032B	-10.0	0.000	0.000
MDM2/non-protonated DS-3032B	-9.9	0.000	0.000

MDM2: Mouse double minute 2; RMSD: root mean square deviation; RMSD l.b.: RMSD lower limit; RMSB u.b.: RMSD upper limit.

Table 2 Chemical interactions between mouse double minute 2 receptor and protonated DS-3032B antagonist

Residues of MDM2	Interaction	Bond size (Å)
Leu 54	Hydrogen bond	2.18
Leu 57	Alkyl	3.92
Ile 61	Alkyl	3.91
Tyr 67	Pi-Sigma	3.96
Ile 103	Van der Waals	-
Phe 86	Van der Waals	-
Phe 91	Van der Waals	-
Ile 99	Van der Waals	-
Tyr 100	Van der Waals	-
Val 75	Van der Waals	-
Val 93	Van der Waals	-
Gln 71	Van der Waals	-
Gln 72	Van der Waals	-
Gly 58	Van der Waals	-
His 73	Van der Waals	-
Met 62	Van der Waals	-

MDM2: Mouse double minute 2.