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Balancing solubility and cavity accessibility: the gatekeeper effect of hydration shells in Pillar[6]arene–risperidone complexes
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DOI：10.1016/j.molliq.2026.129842.png)
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Abstract
En 中文
• Native P6A spontaneously encapsulates risperidone in aqueous solution. • WP6 blocks spontaneous inclusion through portal hydration. • Affinity and accessibility are independent recognition properties. • Hydration shells regulate pillararene host–guest recognition. • Partial rim functionalization may optimize drug-delivery performance.
Keywords:
Pillar[6]arene
Risperidone
Carboxylated Pillar[6]arene
Host–guest recognition
Molecular dynamics
Hydration-mediated gatekeeper effect
Journal
IF:
5.2
Papers:
2.5W
Citations:
9.0W
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Cited Papers