Molecular dynamics simulation studies on uptake of fipronil sulfone by gut microbiome and its influence on risk for cause of Parkinson’s disease

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2023-11-23 DOI:10.1080/08927022.2023.2283540

Abhay Bhat, Anushree M, Vivek Chandramohan, Sasmita Sabat

引用次数: 0

Abstract

Biotransformation of Fipronil forms three metabolites: fipronil sulfone, fipronil sulfide and fipronil desulfinyl. Among the triad of metabolites, fipronil sulfone exhibits quantitatively predomina...

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肠道微生物对氟虫腈砜的摄取及其对帕金森病致病风险影响的分子动力学模拟研究

氟虫腈的生物转化形成三种代谢物:氟虫腈砜、氟虫腈硫化物和氟虫腈脱硫基。在三种代谢物中，氟虫腈砜表现出数量优势。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.