Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers
文献信息
Inna Ermilova, Samuel Stenberg, Alexander P. Lyubartsev
A series of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) have been studied using density functional theory (DFT) and molecular dynamics simulations with the purpose of investigating eventual correlations between their physicochemical properties and toxic action. Dissociation constants (pKa), solvation free energies and octanol–water partition coefficients (log P) have been computed. Additionally, metadynamics simulations of OH-PBDEs passing through a lipid bilayer have been carried out for four OH-PBDE species. No correlations between computed pKa values and toxicity data have been found. Medium correlations were found between partition coefficients and the ability of OH-PBDEs to alter membrane potential in cell cultures, which is attributed to higher uptake of molecules with larger log P parameters. It was also demonstrated that in lipid bilayers, OH-PBDE molecules differ in their orientational distributions and can adopt different conformations which can affect the uptake of these molecules and influence the pathways of their toxic action.
期刊推荐

Coloration Technology

Current Pharmaceutical Biotechnology

Advanced Engineering Materials

Photochemical & Photobiological Sciences

Journal of Medical Biochemistry

Molecules

Contact Lens & Anterior Eye

Mini-Reviews in Medicinal Chemistry

European Journal of Organic Chemistry

Physical Chemistry Chemical Physics
相关文献
Graphene oxide offers precise molecular sieving, structural integrity, microplastic removal, and closed-loop circularity in water-remediating membranes through a covalent adaptable network
Ria Sen Gupta, Samir Mandal, Amit Malakar, Siddhesh Rege, Sk. Safikul Islam, Ketaki Samanta, Ashok Misra, Suryasarathi Bose
DOI: 10.1039/D3TA04539K
Rational design of a carbon/potassium poly(heptazine imide) heterojunction for enhanced photocatalytic H2 and H2O2 evolution
Christian Mark Pelicano, Jiaxin Li, María Cabrero-Antonino, Ingrid F. Silva, Lu Peng, Nadezda V. Tarakina, Sergio Navalón, Hermenegildo García, Markus Antonietti
DOI: 10.1039/D3TA05701A
Inducing local charge polarization by constructing isomeric covalent organic frameworks with different orientations of imine bonds for enhancing photocatalytic hydrogen evolution
Huan He, Rongchen Shen, Peng Zhang, Guijie Liang, Xin Li
DOI: 10.1039/D3TA05173K
Advanced engineering strategies for Li2S cathodes in lithium–sulfur batteries
Guowei Gao, Xiaochen Yang, Jingxuan Bi, Wanqing Guan, Zhuzhu Du
DOI: 10.1039/D3TA06057H
Engineering 3D-printed carbon structures with atomic layer deposition coatings as photoelectrocatalysts for water splitting
Siowwoon Ng, Michela Sanna, Edurne Redondo
DOI: 10.1039/D3TA04460B
Fluorinated carbon nitride with a hierarchical porous structure ameliorating PEO for high-voltage, high-rate solid lithium metal batteries
Shuohan Liu, Jieqing Shen, Zhikai Wang, Wensheng Tian, Xiujun Han, Zhixin Chen, Hui Pan, Lei Wang, Dongyu Bian, Shenmin Zhu
DOI: 10.1039/D3TA05495K
Microwave-assisted synthesis of ZIF-9@xGO composites as cooperative electrocatalysts for electro-oxidation of benzyl alcohols coupled with H2 production
Sayantan Chongdar, Anirban Ghosh, Asim Bhaumik
DOI: 10.1039/D3TA04894B
Utilizing the synergistic effect between the Schottky barrier and field redistribution to achieve high-density, low-consumption, cellulose-based flexible dielectric films for next-generation green energy storage capacitors
Hansong Wei, Shibo Zhao, Qing Guo, Yuhan Bai, Siting Wang, Peiyao Sun, Kang Du, Yating Ning, Ye Tian, Xiaohua Zhang, Hongmei Jing, Yongping Pu, Sufeng Zhang
DOI: 10.1039/D3TA05975H
Expression of concern: Interfacial adsorption study of nitrogen based inhibitors in silane nanocontainers as anticorrosive and self-healing material for steel in strong acid solution
DOI: 10.1039/D3TA90267F
您可能还喜欢
如何处理含有顺-二(2,2'-联吡啶)二氯化钌(II)二水合物(CAS号:67776-38-9)的废料?
处理含有该化合物的废料时,应先收集并分类,然后根据其危险特性选择合适的处理方法。推荐采用焚烧或由专业机构进行安全处理,以确保符合环保法规的要求。处理过程中应佩戴...
4-amino-2-bromo-3-iodopyridine(CAS号:1300750-77-9)的市场或研究趋势如何?
4-氨基-2-溴-3-碘吡啶主要应用于药物合成和研究领域,尤其是在抗病毒和抗癌药物的研发中。随着新型药物的需求增加,该化合物的研究趋势较好。市场方面,由于其特殊...
4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)的市场或研究趋势如何?
当前,4-乙酰基氨基-2-氨基-苯甲酸(CAS号:43134-76-5)在医药和化工领域有一定的应用。随着药物研发的进展,该化合物在新型药物设计中的应用可能增加...
庚a氟-1-(1-碘-1,2,2,2-四氟乙氧基)丙烷(CAS号:107432-46-2)的市场或研究趋势如何?
该化合物目前主要用于特定的工业应用,如氟聚合物的合成。市场趋势显示,由于其独特的结构和性能,未来可能在新型氟材料和特种化学品领域有更多的应用。研究趋势方面,主要...
在合成中是否有Propargyl-PEG13-bromide(CAS号:2055105-25-2)的替代品?
可以考虑使用1,3-丁二烯-1-炔-3-基-聚乙二醇-13-溴化物作为Propargyl-PEG13-bromide的替代品,因为两者在结构上相似,均可用于合成...
2-氨基-6-甲氧基嘌呤(CAS号:20535-83-5)安全吗?
2-氨基-6-甲氧基嘌呤在正常使用条件下相对安全,但在操作时仍需注意防护措施,如佩戴手套和护目镜,避免吸入或接触皮肤和眼睛。
2-甲基-3-溴苯乙酸乙酯(CAS号:1261862-72-9)适用哪些法规指南?
该化合物根据其化学性质和潜在危害,可能适用于GHS(全球化学品统一分类和标签制度)的分类标准。具体分类需依据其毒性和燃烧危险性进行评估。此外,欧洲化学品管理局(...
4,4-二甲基吡咯烷-3-羧酸盐酸盐(CAS号:1351343-41-3)应用于哪些行业?
4,4-二甲基吡咯烷-3-羧酸盐酸盐在医药、聚合物和传感器领域有应用。在医药领域,它可以作为某些药物的中间体;在聚合物领域,它可用作某些聚合物的稳定剂;在传感器...
处理5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside(CAS号:149998-39-0)时应注意哪些实验室安全事项?
处理该化合物时应注意使用个人防护装备(如手套、护目镜和实验服),在通风橱中操作。避免直接接触皮肤和吸入,泄漏时应立即清理并使用适当的吸收材料。参考安全数据表(S...
7-甲基-1,2,3,4-四氢-吖啶-9-甲酸(CAS号:345621-27-4)的市场或研究趋势如何?
该化合物在医药研究中具有潜在应用价值,特别是在抗癌药物研发方面。随着研究的深入,对其合成方法的优化和生物活性的进一步探索将成为研究热点。
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![[3-Chloro-5-(diethylcarbamoyl)phenyl]boronic acid structure [3-Chloro-5-(diethylcarbamoyl)phenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/957/957120-59-1-febc.webp)



![4-(4-{4-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine 4-methylbenzenesulfonate (1:1) structure 4-(4-{4-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-methyl-1H-imidazol-2-yl}-1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidine 4-methylbenzenesulfonate (1:1) structure](https://cnstatic.chemtradehub.com/structs/108/1082949-68-5-00b6.webp)