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Host-Guest Interaction Between Cyclodextrins and Ataluron
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Host-Guest Interaction Between Cyclodextrins and Ataluron

Views: 0     Author: Site Editor     Publish Time: 2022-01-13      Origin: Site

Some researchers have studied natural cyclodextrins (CDs) and some modified cyclodextrins (hydroxypropyl beta cyclodextrin, sulfobutyl beta cyclodextrin sodium) through molecular docking and molecular dynamics (MDs) simulation methods. and methylbeta cyclodextrin) and the host-guest interaction between Ataluren. Ataluron is a small molecule drug designed to target diseases caused by nonsense mutations in Duchenne muscular dystrophy (DMD).



Molecular docking results showed the binding affinity of methyl beta cyclodextrin (MBCD) to ataluron, and the binding affinity of alpha cyclodextrin (ACD). According to the MDs simulation results, ACD and hydroxypropyl betacyclodextrin (HPBCD) do not have suitable cavities to encapsulate ataluron. In contrast, Ataluron can be fully incorporated into beta-cyclodextrin (BCD), gamma-cyclodextrin (GCD), sodium sulfobutyl beta-cyclodextrin (SBECD) and MBCD. In addition, the MDs results show that SBECD has the same conformational flexibility and BCD has the same conformational stability within the simulation time.


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