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. 2022 Nov 7;27(21):7640. doi: 10.3390/molecules27217640

Figure 6.

Figure 6

Computational prediction of metabolic stability. (A) Prediction of the major metabolizing CYP isoforms. All compounds are predicted to be metabolized primarily by the 3A4 isoform, including PF74. (B) Overall composite site lability (CSL) score and number of labile sites within the compound (for metabolism). A lower CSL score indicates a more stable molecule. The prediction was achieved using the StarDrop (version 7) P450 module. (C) Predicted affinity of docked FTC-2, TD-1a, and PF74 to Cytochrome P450 3A4 (PDB ID: 4D78). The lower boundary for predicted 3A4 affinity was used utilizing the hydrogen bond and dehydration scoring function (HYDE) implemented in SeeSAR12.1.