NDLI: Interaction of Cucurbit[7]uril with Oxime K027, Atropine, and Paraoxon: Risky or Advantageous Delivery System?

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Interaction of Cucurbit[7]uril with Oxime K027, Atropine, and Paraoxon: Risky or Advantageous Delivery System?

Content Provider	MDPI
Author	Karasova, Jana Zdarova Mzik, Martin Kucera, Tomas Vecera, Zbynek Kassa, Jiri Sestak, Vit
Copyright Year	2020
Description	Antidotes against organophosphates often possess physicochemical properties that mitigate their passage across the blood–brain barrier. Cucurbit[7]urils may be successfully used as a drug delivery system for bisquaternary oximes and improve central nervous system targeting. The main aim of these studies was to elucidate the relationship between cucurbit[7]uril, oxime K027, atropine, and paraoxon to define potential risks or advantages of this delivery system in a complex in vivo system. For this reason, in silico (molecular docking combined with umbrella sampling simulation) and in vivo (UHPLC—pharmacokinetics, toxicokinetics; acetylcholinesterase reactivation and functional observatory battery) methods were used. Based on our results, cucurbit[7]urils affect multiple factors in organophosphates poisoning and its therapy by (i) scavenging paraoxon and preventing free fraction of this toxin from entering the brain, (ii) enhancing the availability of atropine in the central nervous system and by (iii) increasing oxime passage into the brain. In conclusion, using cucurbit[7]urils with oximes might positively impact the overall treatment effectiveness and the benefits can outweigh the potential risks.
Starting Page	7883
e-ISSN	14220067
DOI	10.3390/ijms21217883
Journal	International Journal of Molecular Sciences
Issue Number	21
Volume Number	21
Language	English
Publisher	MDPI
Publisher Date	2020-10-23
Access Restriction	Open
Subject Keyword	International Journal of Molecular Sciences Toxicology Acetylcholinesterase Paraoxon K027 Mouse Pesticide Cucurbit[7]uril Cb7 Cucurbiturils Antidote in Vivo
Content Type	Text
Resource Type	Article

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