Insights from molecular dynamics and DFT calculations into the interaction of 1,4-benzodiazepines with 2-hydroxypropyl-βCD in a theoretical study
Abstract This study delves into the interaction between benzodiazepine (BZD) drugs and 2-hydroxypropyl-β-cyclodextrin (2HPβCD), a cyclodextrin (CD) known to improve drug delivery and enhance therapeutic outcomes. We find that the 2HPβCD’s atoms become more rigid in the presence of chlordiazepoxide (...
Main Authors: | Mokhtar Ganjali Koli, Rahime Eshaghi Malekshah, Hossein Hajiabadi |
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Format: | Article |
Language: | English |
Published: |
Nature Portfolio
2023-06-01
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Series: | Scientific Reports |
Online Access: | https://doi.org/10.1038/s41598-023-36385-w |
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