Vismodegib anticancer drug: Analyzing electronic and structural features and examining biological activities

Vismodegib (Vis) is an anticancer drug, in which its electronic and structural features were examined in this work. To this aim, the chlorine atoms of original Vis model were substituted by other fluorine, bromine, and iodine halogen atoms yielding F-Vis, Br-Vis, and I-Vis in addition to the original Cl-Vis model. The models were optimized by performing quantum chemical calculations and their interactions with the smoothened (SMO) target were examined by performing molecular docking simulations. The results indicated that the stabilized structures of halogenated Vis models were achievable and their features indicated the dominant role of halogen atoms for their participation in interactions with other substances. Based on the obtained results, Br-Vis model was seen suitable for participating in interaction with the SMO target even better than the original Vis model. The hypothesis of this work was affirmed by employing the in silico approach for analyzing the features of singular ligands and for evaluating their biological functions.