Molecular docking approach for prediction of enantioseparation of miconazole using cyclodextrin derivatives as chiral selector

I have spent several years studying the chiral recognition of CDs and always considered that selectivity is unpredictable and needs to be tested. In the paper of Jenderal Soedirman University (Ainaya Halwa Lathufa, Uyi Sulaeman, et al.) and Hassan Aboul-Enein enatioseparation of miconazole with molecular docking is predicted using CD derivatives such as sulfated-β-cyclodextrin, hydroxypropyl-β-cyclodextrin, and hydroxypropyl-γ-cyclodextrin as chiral selectors.

See the full article here.

The problem is that all these CDs are composites consisting of hundreds of different specific molecules, which makes proper modeling, so to say, “challenging.” But what do you think?

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