ArticleACS omega2026
Computational Investigation of 4‑Nitrophenol Inclusion Complexes with α‑, β‑, and γ‑Cyclodextrins.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
6 authors.
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Abstract
The increasing presence of emerging contaminants, such as 4-nitrophenol (4-NP), in aquatic environments poses environmental and public health risks, driving interest in innovative systems capable of selectively removing them. Despite the well-established potential of cyclodextrins (CDs) as molecular hosts for the removal of organic micropollutants, owing to their ability to reduce contaminant mobility and availability while promoting capture, isolation, and preconcentration, as well as their biodegradability and low toxicity, and increasing their chemical versatility, a comprehensive theoretical comparison of their interactions with 4-NP is still lacking. The present study explores the formation and stability of inclusion complexes between 4-NP and three types of cyclodextrins (α-CD, β-CD, and γ-CD) using a combination of docking, molecular dynamics, and
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Registered trials
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