DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties

DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties

The host–guest interactions of cucurbit[7]uril (CB[7]) as host and amphetamine (AMP), methamphetamine (MET) and their enantiomeric forms (S-form and R-form) as guests were computationally investigated using density functional theory calculations with the recent D4 atomic-charge dependent dispersion...

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Bibliographic Details
Main Authors: Abdelkarim Litim, Youghourta Belhocine, Tahar Benlecheb, Monira Galal Ghoniem, Zoubir Kabouche, Fatima Adam Mohamed Ali, Babiker Yagoub Abdulkhair, Mahamadou Seydou, Seyfeddine Rahali
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:Molecules
Subjects:
cucurbit[7]uril
amphetamine
methamphetamine
inclusion complex
DFT-D4
drug sensing
Online Access:https://www.mdpi.com/1420-3049/26/24/7479

Internet

https://www.mdpi.com/1420-3049/26/24/7479

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