Computational study of inclusion complexes of V-type nerve agents (VE, VG, VM, VR and VX) with β-cyclodextrin

Mahmoudi, Fatemeh; Shahraki, Mehdi

doi:10.1080/07391102.2023.2208226

Cited by 4 publications

(1 citation statement)

References 57 publications

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“…Most importantly, cyclodextrins have a relatively narrow substrate scope, interacting efficiently only with nerve agents containing large hydrophobic residues, such as cyclosarin or soman, whereas the positively charged V‐type nerve agents or polar Novichoks are unlikely to be bound with an affinity necessary for rapid degradation. It should be noted that computational work suggested otherwise, [70,74] but these calculations considered only the nonprotonated form of VX or other V‐type nerve agents, making it difficult to extrapolate the results to physiological conditions, where the OPs are protonated. In addition, experimental binding studies did not reveal any interactions between β‐CD and a nontoxic VX mimic [49] .…”

Section: Cyclodextrinsmentioning

confidence: 99%

Supramolecular Approaches to the Detoxification of Nerve Agents

Kubik

2024

Israel Journal of Chemistry

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A promising, but not yet practiced, approach to the treatment of neurotoxic organophosphate poisoning is the administration of a scavenger that rapidly deactivates the nerve agent before it can exert its toxic effects. The detoxification rates required for successful use of this therapy can currently only be achieved with enzymes, but synthetic scavengers, whose mode of action is based on key concepts of supramolecular chemistry, are an attractive alternative. Considerable progress has recently been made in the development of such scavengers, and compounds from several receptor classes are now available that not only bind nerve agents but also degrade them at promising rates. This review provides an overview of the field and highlights recent developments.

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Section: Cyclodextrinsmentioning

confidence: 99%

Supramolecular Approaches to the Detoxification of Nerve Agents

Kubik

2024

Israel Journal of Chemistry

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Surface modification of graphene and fullerene with Sulfur (S), Selenium (Se), and Oxygen (O): DFT Simulation for enhanced zidovudine delivery in HIV treatment

Akor,

Edo,

Nelson

et al. 2024

BMC Chemistry

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Predictive Modeling of Detoxification Processes for Highly Toxic Organophosphorus Agents Using Interpretable Molecular Parameters

Keshavarz,

Monfared

2024

Preprint

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Highly toxic chemical warfare agents (CWSAs) based on organophosphorus compounds can be detoxified through hydrolysis. A new model has been introduced to predict the reaction barriers in the alkaline hydrolysis of G-series agents, focusing on their molecular structure. This model was developed using the largest dataset of reaction barriers (ΔGTS) for 122 organophosphate compounds. It outperforms existing complex quantitative structure-activity relationship (QSAR) models, showing lower root mean squared errors (RMSE) across training, testing, and validation datasets. The new model's RMSE values are 4.74, 1.92, and 3.03, respectively, compared to the complex QSAR model's 8.00, 4.36, and 11.38. Additionally, it effectively covers 56 organophosphorus chemicals without measured ΔGTS data, making it a robust tool for identifying improved simulants and examining structural factors affecting organophosphate reaction energetics.

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Computational study of inclusion complexes of V-type nerve agents (VE, VG, VM, VR and VX) with β-cyclodextrin

Cited by 4 publications

References 57 publications

Supramolecular Approaches to the Detoxification of Nerve Agents

Supramolecular Approaches to the Detoxification of Nerve Agents

Surface modification of graphene and fullerene with Sulfur (S), Selenium (Se), and Oxygen (O): DFT Simulation for enhanced zidovudine delivery in HIV treatment

Predictive Modeling of Detoxification Processes for Highly Toxic Organophosphorus Agents Using Interpretable Molecular Parameters

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