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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23652
|2 doi
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|a pubmed24n0798.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Mohammed, Ahmed A K
|e verfasserin
|4 aut
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|a Drug release by pH-responsive molecular tweezers
|b atomistic details from molecular modeling
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 23.04.2015
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|a Date Revised 26.06.2014
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2014 Wiley Periodicals, Inc.
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|a pH-responsive molecular tweezers have been proposed as an approach for targeting drug-delivery to tumors, which tend to have a lower pH than normal cells. We performed a computational study of a pH-responsive molecular tweezer using ab initio quantum chemistry in the gas-phase and molecular dynamics (MD) simulations in solution. The binding free energy in solution was calculated using steered MD. We observe, in atomistic detail, the pH-induced conformational switch of the tweezer and the resulting release of the drug molecule. Even when the tweezer opens, the drug molecule remains near a hydrophobic arm of the molecular tweezer. Drug release cannot occur, it seems, unless the tweezer is in a hydrophobic environment with low pH
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a density functional theory
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|a drug release
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| 650 |
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|a drug targeting
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|a molecular switching
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|a molecular tweezers
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|a pH-responsive molecules
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|a steered molecular dynamics
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| 650 |
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|a Pyridines
|2 NLM
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1 |
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|a Burger, Steven K
|e verfasserin
|4 aut
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|a Ayers, Paul W
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 35(2014), 21 vom: 05. Aug., Seite 1545-51
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:35
|g year:2014
|g number:21
|g day:05
|g month:08
|g pages:1545-51
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|u http://dx.doi.org/10.1002/jcc.23652
|3 Volltext
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