Influence of chemical structure of organic micropollutants on the degradability with ozonation

Glienke, Judith; Stelter, Michael; Braeutigam, Patrick

doi:10.1016/j.watres.2022.118866

Cited by 12 publications

(1 citation statement)

References 56 publications

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“…nFRing: this descriptor represents the number of fused rings in a molecule. Fused rings are two or more rings that share a common edge, i.e., two or more atoms and the bond between them (Glienke et al 2022). This descriptor re ects the rigidity and planarity of the molecular structure, which can impact the molecule's interaction with the target enzyme and overall inhibitory activity.…”

Section: Mechanistic Interpretation Of Modelled Descriptors and Desig...mentioning

confidence: 99%

Identification of novel NLRP3 inhibitors: a comprehensive approach using 2D-QSAR, molecular docking, molecular dynamics simulation and drug-likeness evaluation

Mouhsin,

Abchir,

El Otmani

et al. 2023

Chem. Pap.

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This research, employing computational methodologies, aimed to discover potential inhibitors for the nucleotide-binding oligomerization domain-like receptor protein 3 (NLRP3), an intracellular sensor pivotal in in ammation and various disease processes. Despite NLRP3's critical role, there remains a research gap in the identi cation of novel inhibitors, making this study's objective signi cant. Through statistical techniques such as principal component analysis (PCA) and K-means clustering, data re nement and division was conducted in this research, leading to a more targeted set of potential inhibitors. By employing stepwise and subset multiple linear regression, a two-dimensional quantitative structureactivity relationship (2D-QSAR) model was developed, revealing six essential molecular descriptors for inhibitory activity. The interpretation of these descriptors led to the proposition of ve potential compounds. One of these proposed compounds demonstrated remarkable binding a nity through molecular docking studies, marking it as a promising inhibitor of NLRP3. Further veri cation of this compound's potential was conducted via molecular dynamics simulations, a rming its stability and interactions within the protein-ligand system. Compliance with lipinski's rule of ve indicated the drug-like properties of the proposed compounds and their potential for oral bioavailability. Consequently, these ndings present a comprehensive methodology for the discovery and evaluation of novel NLRP3 inhibitors, signi cantly contributing to potential therapeutic advancements.

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Section: Mechanistic Interpretation Of Modelled Descriptors and Desig...mentioning

confidence: 99%

Identification of novel NLRP3 inhibitors: a comprehensive approach using 2D-QSAR, molecular docking, molecular dynamics simulation and drug-likeness evaluation

Mouhsin,

Abchir,

El Otmani

et al. 2023

Chem. Pap.

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show abstract

Insights into the quantitative structure–activity relationship for ionic liquids: a bibliometric mapping analysis

Huang

Wei

Jiang

et al. 2023

Environ Sci Pollut Res

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Selective degradation of organic pollutants by highly dispersed Fe, Ni anchored on nitrogen carbon activating persulfate system: Electron transfer promotion, the impact of pollutant redox and adsorption properties

Liu,

Zhang,

Zhang

et al. 2024

Chemical Engineering Journal

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Influence of chemical structure of organic micropollutants on the degradability with ozonation

Cited by 12 publications

References 56 publications

Identification of novel NLRP3 inhibitors: a comprehensive approach using 2D-QSAR, molecular docking, molecular dynamics simulation and drug-likeness evaluation

Identification of novel NLRP3 inhibitors: a comprehensive approach using 2D-QSAR, molecular docking, molecular dynamics simulation and drug-likeness evaluation

Insights into the quantitative structure–activity relationship for ionic liquids: a bibliometric mapping analysis

Selective degradation of organic pollutants by highly dispersed Fe, Ni anchored on nitrogen carbon activating persulfate system: Electron transfer promotion, the impact of pollutant redox and adsorption properties

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