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. 2022 Oct 19;7(43):38752–38765. doi: 10.1021/acsomega.2c04368

Figure 9.

Figure 9

Molecular modeling study of N-sulfonylhydrazone prototypes (1–4). (A) LASSBio-1771 (1) docked into the CYP2C19 isozyme, coordination interaction with the iron ion through the nitrogen lone pair of the cyan group. (B) LASSBio-1772 (2) docked into the CYP2C19 isozyme, demonstrating the interaction of the methoxy group in the meta position with the iron atom. (C) M4 metabolite from LASSBio-1773 (3) docked into the CYP2C19 isozyme, showing a 6.2 Å distance from the methoxy groups and the iron ion. (D) M5 metabolite from LASSBio-1774 (4) docked into the CYP2C19 isozyme, showing a 4.6 Å distance from the methoxy groups and iron ion. CYP2C19 isozyme (PBD: 4GQS).