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- 주제어 : organophosphorus nerve agents (검색결과 3 건)
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Part B. Organophosphorus nerve agent 검출용 화학센서 연구
Part A. A hydroxamate-based chemosensor, which responds fluorescentlyand colorimetrically to FeⅢ in micromolar ranges, has been developed. The hodamine hydroxmate probe is prepared in two steps from rhodamine B ase. The biomimetic hydroxmate binding site is attached to the rhodaminefluorophore to recognize FeⅢ selectively over other biologically importantmetal ions.Part B. Rhodamine-based fluorescent chemosensors for rganophosphorous erve agents were studied. Reactions of rhodamine N-formylhydrazides ith diethylchlorophosphate(DCP) induced strong fluorescence signal ncrements and color changes. Although the overall reactions processes are ot clear, we proved that the rhodamine N-formylhydrazides are good andidates for detections of organophosphorous nerve agents fluorescently nd colorimetrically. Detailed mechanistic and application studies are nderway. Part A. Fe3+ 이온은 살아있는 생명체 내에서 많은 중요한 역할을 맡고있다. 신진대사에 있어서의 산소운반이나 전자이동 등과 같은 기본적인 소반응에서 촉매로써의 역할을 하고 있으며 DNA 나 RNA 합성에서도 중요한 매의 역할을 하고 있다. 생체내에서 적절한 iron 이온의 농도는 혈액 내에서 리고 영양분의 신진대사에 매우 중요하다. 본 연구에서는 이러한 iron 이온을 량적으로 분석할 수 있는 형광화학 센서를 만들고자 하였다. 현재 Fe3+ 온에 대한 형광화학센서 연구가 많이 발표되고 있으나, 기존의 많은 센서들은 광 혹은 색 변화가 약하며 감응시간이 느리고 수많은 방해물질 의 존재 에서 작동하는데 한계를 가지고 있다. 따라서 본 연구에서는 이러한 단점을 완하는 형광화학센서를 개발하고자 하였다.로다민은 비교적 저렴하게 구입할 수 있으며 우수한 광감응성을 지닌 형광염료로 로다민 유도체를 비교적 적은 단계로 합성하였다. 성한 로다민 유도체는 Fe3+ ion 에 대해 선택적으로 반응하는 것을 알 수 었다. 이러한 배경을 토대로 UV-Vis titration 을 통해 Binding constant 값 알 수 있었고 Job¡s plot 를 통해서 Fe3+ ion과 1:1 로 정량적인 결합을 한다는 것도 확인 할 수 있었다. 합성된 유도체들은 Fe3+ ion과 즉각적으로 반응이 행되면서 fluorescence titration을 통해 높은 형광 변화를 보인다는 것을 알 있었고 또한 눈으로 판독하기 쉽게 색 변화를 보인다는 것도 확인 할 수 있었다. 따라서 Fe3+ ion 의 화학센서로의 가능성을 입증하였다.Part B. 에서는 로다민 유도체를 이용하여 사람에게 치명적인 독성을 가지고 있는 Organophosphorus Nerve Agent (OP) 신경가스 물질을 검출하고자 연구를 하였다. OP 물질은 생체내에 있는 acetylcholinesterase(AChE)의 생체메카니즘을 억제한다. 따라서 choline이 생성되지 않아 신경계통에 장애를 일으켜 람을 죽음에 이르게 한다. 이러한 인체에 독성이 강한 물질을 로다민 유도체를 이용 빠르고 쉽게 검출하려 한다. 합성한 유도체들을 가지고Organophosphorus Nerve Agent 와의 상호작용을 알아 본 결과 유도체들은DCP와 감응하여 높은 형광변화와 육안으로 식별이 가능한 색 변화를 보인다는것을 확인할 수 있었다. 이로써 로다민 유도체들이 Organophosphorus NerveAgent 의 우수한 화학센서로써 이용 가능하다는 것을 보여주었다.
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Computational Studies to Understand Various Pre- and Post-Treatments of Organophosphorus Poisoning
Lalisse, Remy F ProQuest Dissertations & Theses The Ohio State Uni 2022 해외박사(DDOD)
Multiple computational chemistry methods were applied to study several strategies in the treatment for organophosphorus (OP) nerve agents. OP toxicity is brought about by covalent inhibition of acetylcholinesterase (AChE), leading to a buildup of the neurotransmitter acetylcholine at your nerve endings, resulting in a host of symptoms known as a "cholinergic crisis." There has been ongoing focus on AChE in academic and industrial settings because of its rapid catalysis rates as well as treatment for OP exposure. A sister enzyme to AChE, butyrylcholinesterase (BChE) is most commonly found in blood plasma and has the same innate ability to hydrolyze acetylcholine, but BChE has less substrate specificity and is more efficient in the hydrolysis of butyrylcholine. In this thesis, various methods will be investigated to evaluate treatment options in scenarios for pre- and post-exposure to OP compounds with AChE and BChE.As a prophylactic, pre-treatment for OP exposure, BChE reacts stoichiometrically with OP nerve agents and has shown the ability to be a catalytic bioscavenger with select mutations. Recombinant or mutated forms of BChE have shown the ability to catalytically degrade OP compounds before inhibition of AChE. Molecular dynamics simulations of a recently investigated Y282N/G283H/T284M/P285L variant of BChE in its native and inhibited forms were performed. Intriguingly, while previous recombinant forms of BChE had mutations located at the S-H-E catalytic triad, these mutations were in the acyl binding pocket. By investigating the conformational dynamics of the recombinant BChE variant, possible mechanisms for the hydrolysis of OP-inhibited BChE by activation of a nucleophilic water were explored.Having presented a possible catalytic bioscavenger in the form of a recombinant BChE, we applied the knowledge of molecular dynamics to studying possible artificial scavengers of OP agents. Basket molecules have previously been implicated for the decontamination of OP compounds by precipitation. Using ab initio methods, a novel molecular basket as a supramolecular assembly was studied in the binding of tetrahalomethane guest molecules. In addition to the complex process of binding, the basket observed two rapidly interconverting conformers (termed, B(+) and B(-)). Utilizing molecular dynamics, four rapidly interconverting states B(+), B(-), CX4⊂B(+), and CX4⊂B(--) were identified. Employing ab initio methods, coupled with nudged elastic band advanced interpolation scheme, rates for all possible interconversion pathways were calculated. Evaluation of two mechanistic alternatives to molecular recognition were performed: conformational selection or induced fit. Fundamental studies of molecular recognition in host - guest chemistry is useful in developing stereospecific artificial scavengers of guests.FDA-approved treatments for post-OP exposure involve oximes that can treat the OP-inhibited form of AChE. However, after prolonged exposure with no treatment, phosphylation is followed by aging (dealkylation) of the phosphylated serine residue. There is no effective treatment for the aged form of the enzyme. Our group has generated quinone methide precursors (QMPs) with the ability to treat the aged form of the enzyme. As alkylating agents, QMPs can effectively ?resurrect? the aged form of the enzyme. However, the mechanism of action of our QMPs is still unknown. With quantum mechanical/molecular mechanical (QM/MM) methods, several docked orientations of a QMP were evaluated at high levels of theory. Further understanding of the non-covalent interactions for each binding element of the QMP will be able to guide the synthesis of more active QMP frameworks.
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