Molecular Docking Study and 3D-QSAR Model for Trans-Stilbene Derivatives as Ligands of CYP1B1

Scientific research on stilbenes is conducted for their chemopreventive and therapeutic properties. In experimental studies, natural and synthetic trans-stilbenes exhibit antioxidant, anti-inflammatory, cardioprotective, and anticancer effects. The antitumor activity of some natural and synthetic stilbenes is associated with their interaction with cytochrome P450 family 1, which leads to the inhibition of procarcinogen activation. In the present study, three-dimensional quantitative structure–activity relationship analysis (3D-QSAR) was performed on a series of forty-one trans-stilbene derivatives to identify the most significant features of the molecules responsible for their CYP1B1 inhibitory activity. The developed 3D-QSAR model presented a cross-validated correlation coefficient Q2 of 0.554. The model’s predictive ability was confirmed by external validation (r2 = 0.808). The information provided by 3D-QSAR analysis is expected to be valuable for the rational design of novel CYP1B1 inhibitors.