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. 2022 Sep 29;13(11):1322–1340. doi: 10.1039/d2md00196a

Calculated binding energies of active oxadiazoles with 14 cytochrome P450 (14 α-sterol demethylase, CYP51).

Compound Binding affinity (kcal mol−1)
C. albicans CYP51 (PDB: 5FSA) Human CYP34A (PDB: 4D7D)
UOSO10 −8.5 −5.9
UOSO12 −8.4 −5.4
UOSO13 −9.3 −4.9
UOSO14 −8.9 −5.3
Fluconazole −6.7 −7.1