CoMFA and molecular docking studies of benzoxazoles and benzothiazoles as CYP450 1A1 inhibitors

For better understanding of the molecular interactions of inhibitors with CYP450 1A1, a series of benzoxazoles and benzothiazoles were analyzed by comparative molecular field analysis (CoMFA) and molecular docking. Two conformer-based alignment strategies were employed to construct reliable CoMFA models. The best CoMFA model yielded a predictive correlation coefficient r2pred value of 0.809. Furthermore, a […]

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