The Structural Basis of the Activity Cliff in Modafinil-Based Dopamine Transporter Inhibitors
Kuo-Hao Lee,
Gisela Andrea Camacho-Hernandez,
Amy Hauck Newman
et al.
Abstract:Modafinil analogs with either a sulfoxide or sulfide moiety have improved binding affinities at the human dopamine transporter (hDAT) compared to modafinil, with lead sulfoxide-substituted analogs showing characteristics of atypical inhibition (e.g., JJC8-091). Interestingly, the only distinction between sulfoxide and sulfide substitution is the presence of one additional oxygen atom. To elucidate why such a subtle difference in ligand structure can result in different typical or atypical profiles, we investig… Show more
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