How do the benzothiazole derivatives interact with MAO enzymes at the molecular level?

Label:chem

Topic
Molecular docking studies were performed to propose potential binding modes and interactions of the benzothiazole derivatives with MAO enzymes.
Answer
The benzothiazole derivatives interact with MAO enzymes through various non-covalent interactions. For example, compound 1f binds within the substrate cavity of MAO-B, with its side chain projecting into the entrance cavity. It forms pi-pi interactions with Tyr398 and stabilizes through interactions with residues like Ile199, Phe168, Leu171, and Tyr326. For MAO-A, the nitro group of 1f forms polar interactions with Cys323 and pi-interactions with Phe208.
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