Correction to: A potential implication of UDP-glucuronosyltransferase 2B10 in the detoxification of drugs used in pediatric hematopoietic stem cell transplantation setting: an in silico investigation

Table 3 Estimated binding free energy and dissociation constant between putative substrates and human UGT2B10

Model	Substrate	Ligand	ΔG [Kcal/mol ± SD]	Kd [mM]
UGT2B10 with UDPGlcA	Controls	Amitriptyline	−1.9 ± 0.2	39.0
	Controls	Itraconazole	19.0 ± 0.5	1.1 × 10¹⁷
	Putative ligands	4-hydroxy voriconazole	−1.0 ± 0.0	184.7
		Acetaminophen	−5.5 ± 0.0	0.1
		Cyclosporine A	154.9 ± 2.9	1.8 × 10¹¹⁸
		Bilirubine	6.9 ± 0.0	1.2 × 10¹⁵
		Dihydroxy voriconazole	−0.6 ± 0.0	363.0
		Hydroxy voriconazole	−1.2 ± 0.1	125.0
		Lorazepam	−2.6 ± 0.0	12.4
		Methotrexate	−0.5 ± 0.5	567.3
		Methylprednisolone	5.2 ± 0.1	6.2 × 10⁶
		Mycophenolic acid	−5.1 ± 0.1	0.2
		Posaconazole	17.6 ± 0.3	8.8 × 10¹⁵
		UDCA-G1	2.2 ± 0.1	4.4 × 10⁴
		UDCA-G2	1.2 ± 0.1	8053.6
		Ursodeoxycholic acid	2.2 ± 0.1	4.4 × 10⁴
		Voriconazole	−1.0 ± 0.1	197.8
		Voriconazole N-oxide	−2.3 ± 0.1	2.1 × 10 ⁴
		Voriconazole N-oxide intermediate UK-215,364 [35]	−6.4 ± 0.1	0.02

Results are presented as the mean ± SD of three different replicates. Kd dissociation constant, UDCA-G1 and UDCA-G2 ursodeoxycholic acid glucuronide conjugate 1 and 2 [44], UDPGlcA UDP-glucuronic acid. Molecules with ΔG of < −0.1 and with an SD of ≤0.1 Kcal/mol were selected for further for MD simulations (methotrexate was not selected as it has an SD 0.5). SD is calculated from 8 docking poses or models (default option). The ligand binding pose was selected for further analyses is the pose with the lowest free binding energy (Kcal/mol). Bilirubin was selected for further molecular docking simulations as an endogenous negative control to compare our results with other putative ligands

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