What insights did molecular docking studies provide regarding the binding of rivastigmine hybrids to cholinesterases?

Label:chem

Topic
Understanding the binding interactions of rivastigmine hybrids with cholinesterases is essential for optimizing their inhibitory activity. Molecular docking studies were conducted to predict these interactions.
Answer
Molecular docking revealed that most rivastigmine hybrids adopted a binding orientation comparable to the most potent inhibitors (4AY4 and 4AY6) within the active site of hAChE. Key interactions included contacts with residues such as TRP86, TYR337, and HIS447. For hBChE, the most potent inhibitor (4BY3) exhibited dual anchoring interactions, with both the acid-derived moiety and rivastigmine fragment positioned close to the catalytic site. Structural modifications, such as the addition of an alkene group, influenced the orientation and accommodation of the hybrids within the enzyme binding site, potentially enhancing key interactions.
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