Toxicant Deposition and Transport in Alveolus: A Classical Density Functional Prediction.


:The deposition and transport of toxicants on pulmonary surfactant are important processes in human health and medical care. We have introduced classical density functional theory (CDFT) to provide insight into this process. Nine typical toxicants in PM2.5 were considered, and their free energy and structural information have been examined. The free energy profile indicates that PbO, As2O3, and CdO are the three toxicants most easily deposited in the pulmonary alveolus, which is consistent with survey data. CuO appears to be the easiest toxicant to transport through the surfactant. Structural analysis indicates that the toxicants tend to pass through the surfactant with rotation. The configuration of the pulmonary surfactant was examined by extending our previous work to polymer systems, and it appears that both the configurational entropy and the direct interaction between the surfactant and the toxicant dominate the configuration of the pulmonary surfactant.


Chem Res Toxicol


Liu H,Liu Y,Shang Y,Liu H




Has Abstract


2018-12-17 00:00:00












  • Protein binding and metabolism influence the relative skin sensitization potential of cinnamic compounds.

    abstract::Skin protein modification (haptenation) is thought to be a key step in the manifestation of sensitization to low molecular mass chemicals (<500 g/mol). For sensitizing chemicals that are not protein reactive, it is hypothesised that metabolic activation can convert such chemicals into protein reactive toxins within th...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Elahi EN,Wright Z,Hinselwood D,Hotchkiss SA,Basketter DA,Pease CK

    更新日期:2004-03-01 00:00:00

  • Arsenic-induced carcinogenesis--oxidative stress as a possible mode of action and future research needs for more biologically based risk assessment.

    abstract::Exposure to inorganic arsenic (iAs) induces cancer in human lungs, urinary bladder, skin, kidney, and liver, with the majority of deaths from lung and bladder cancer. To date, cancer risk assessments for iAs have not relied on mechanistic data, as we have lacked sufficient understanding of arsenic's pharmacokinetics a...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章,评审


    authors: Kitchin KT,Conolly R

    更新日期:2010-02-15 00:00:00

  • In vitro metabolism of 2-acetylbenzothiophene: relevance to zileuton hepatotoxicity.

    abstract::Zileuton, an inhibitor of 5-lipooxygenase, the initial enzyme in the leukotriene pathway, was marketed as a new treatment for asthma. This drug has been associated with liver toxicity, which has limited its clinical usefulness. We provide evidence here that the liver toxicity likely involves a sequence of biotransform...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Joshi EM,Heasley BH,Chordia MD,Macdonald TL

    更新日期:2004-02-01 00:00:00

  • Chemical Biology of N5-Substituted Formamidopyrimidine DNA Adducts.

    abstract::DNA nucleobases are the prime targets for chemical modifications by endogenous and exogenous electrophiles. Alkylation of the N7 position of guanine and adenine in DNA triggers base-catalyzed imidazole ring opening and the formation of N5-substituted formamidopyrimidine (N5-R-FAPy) lesions. Me-FAPy-dG adducts induced ...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Pujari SS,Tretyakova N

    更新日期:2017-01-17 00:00:00

  • Magnesium Modulates Doxorubicin Activity through Drug Lysosomal Sequestration and Trafficking.

    abstract::Magnesium is directly involved in the control of cell growth and survival, but its role in cancer biology and therapy is multifaceted; in particular, it is highly controversial whether magnesium levels can affect therapy outcomes. Here we investigated whether magnesium availability can modulate cellular responses to t...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Trapani V,Luongo F,Arduini D,Wolf FI

    更新日期:2016-03-21 00:00:00

  • The inhaled glucocorticoid fluticasone propionate efficiently inactivates cytochrome P450 3A5, a predominant lung P450 enzyme.

    abstract::Inhaled glucocorticoid (GC) therapy is a vital part of the management of chronic asthma. GCs are metabolized by members of the cytochrome P450 3A family in both liver and lung, but the enzymes are differentially expressed. Selective inhibition of one or more P450 3A enzymes could substantially modify target and system...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Murai T,Reilly CA,Ward RM,Yost GS

    更新日期:2010-08-16 00:00:00

  • DNA Product Formation in Female Sprague-Dawley Rats Following Polyhalogenated Aromatic Hydrocarbon (PHAH) Exposure.

    abstract::DNA oxidation damage has been regarded as one of the possible mechanisms for the hepatic carcinogenesis of dioxin-like compounds (DLCs). In this study, we evaluated the toxic equivalency factor (TEF) from the standpoint of induced DNA oxidation products and their relationship to toxicity and carcinogenicity. Nine DNA ...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Gao L,Mutlu E,Collins LB,Walker NJ,Hartwell HJ,Olson JR,Sun W,Gold A,Ball LM,Swenberg JA

    更新日期:2017-03-20 00:00:00

  • Cytochrome P450 3A4-mediated bioactivation of raloxifene: irreversible enzyme inhibition and thiol adduct formation.

    abstract::Raloxifene is a selective estrogen receptor modulator which is effective in the treatment of osteoporosis in postmenopausal women. We report herein that cytochrome P450 (P450)3A4 is inhibited by raloxifene in human liver microsomal incubations. The nature of the inhibition was irreversible and was NADPH- and preincuba...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Chen Q,Ngui JS,Doss GA,Wang RW,Cai X,DiNinno FP,Blizzard TA,Hammond ML,Stearns RA,Evans DC,Baillie TA,Tang W

    更新日期:2002-07-01 00:00:00

  • Effect of human glutathione S-transferases on glutathione-dependent inactivation of cytochrome P450-dependent reactive intermediates of diclofenac.

    abstract::Idiosyncratic adverse drug reactions due to the anti-inflammatory drug diclofenac have been proposed to be caused by the generation of reactive acyl glucuronides and oxidative metabolites. For the oxidative metabolism of diclofenac by cytochromes P450 at least five different reactive intermediates have been proposed p...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Dragovic S,Boerma JS,Vermeulen NP,Commandeur JN

    更新日期:2013-11-18 00:00:00

  • Cyclooxygenase-2 expression is up-regulated by 2-aminobiphenyl in a ROS and MAPK-dependent signaling pathway in a bladder cancer cell line.

    abstract::Overexposure to biphenyl amine compounds, which are found in smoke and azo-dyes, is linked to the occurrence of bladder cancer. However, the molecular mechanisms of biphenyl amine compound-induced bladder cancer are still unclear. Many studies have demonstrated that overexpression of cyclooxygenase-2 (COX-2) in neopla...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Chen CC,Cheng YY,Chen SC,Tuan YF,Chen YJ,Chen CY,Chen LC

    更新日期:2012-03-19 00:00:00

  • Microsomal biotransformation of benzo[ghi]perylene, a mutagenic polycyclic aromatic hydrocarbon without a "classic" bay region.

    abstract::Carcinogenic polycyclic aromatic hydrocarbons (PAH), e.g., benzo[a]pyrene (BaP), possess a bay region comprising an ortho-fused benzene ring. Benzo[ghi]perylene (BghiP) represents the group of PAHs lacking such a "classic" bay region and hence cannot be metabolically converted like BaP to bay region dihydrodiol epoxid...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Platt KL,Grupe S

    更新日期:2005-04-01 00:00:00

  • Biotransformation Mechanism of Pesticides by Cytochrome P450: A DFT Study on Dieldrin.

    abstract::Pesticide biotransformation, especially by cytochrome P450 enzymes (CYPs), may produce metabolites with substantially altered toxicological and physicochemical profiles, which has drawn great attention as a basis for environmental risk assessment. CYPs are active in the metabolism of various reactions of pesticides, a...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Chai L,Ji S,Zhang S,Yu H,Zhao M,Ji L

    更新日期:2020-06-15 00:00:00

  • Human serum albumin-benzo[a]pyrene anti-diol epoxide adduct structure elucidation by fluorescence line narrowing spectroscopy.

    abstract::Cryogenic (4-10 K) laser-induced vibrationless ground state and vibronic excited state fluorescence emission spectra of the adducts resulting from reaction in vitro of human serum albumin and the carcinogen (+-)-r-7,t-8-dihydroxy-c-9,c-10-epoxy-7,8,9,10- tetrahydrobenzo[a]-pyrene were recorded in order to determine th...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Day BW,Doxtader MM,Rich RH,Skipper PL,Singh K,Dasari RR,Tannenbaum SR

    更新日期:1992-01-01 00:00:00

  • Biotransformation pathways of biocides and pharmaceuticals in freshwater crustaceans based on structure elucidation of metabolites using high resolution mass spectrometry.

    abstract::So far, there is limited information on biotransformation mechanisms and products of polar contaminants in freshwater crustaceans. In the present study, metabolites of biocides and pharmaceuticals formed in Gammarus pulex and Daphnia magna were identified using liquid chromatography-high resolution mass spectrometry. ...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Jeon J,Kurth D,Hollender J

    更新日期:2013-03-18 00:00:00

  • Synthesis and characterization of enantiomeric anti-2-fluorobenzo[a]pyrene-7,8-dihydrodiol-9,10-epoxides and their 2'-deoxyguanosine and oligodeoxynucleotide adducts.

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    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Yang T,Huang Y,Cho BP

    更新日期:2006-02-01 00:00:00

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    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Yoshida E,Abiko Y,Kumagai Y

    更新日期:2014-10-20 00:00:00

  • Coumarin metabolism by rat esophageal microsomes and cytochrome P450 2A3.

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    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: von Weymarn LB,Murphy SE

    更新日期:2001-10-01 00:00:00

  • Effect of cyanide on the reaction of nitroprusside with hemoglobin: relevance to cyanide interference with the biological activity of nitroprusside.

    abstract::The reaction of sodium nitroprusside (SNP) with deoxyhemoglobin (Hb) results in two distinct EPR-detectable species, the one-electron-reduced nitroprusside ion [(CN)5FeNO]3- and nitrosylhemoglobin (HbNO). In the presence of excess cyanide (CN-) only the signal for [(CN)5FeNO]3- is observed. Thus, while free CN- does n...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Wilcox DE,Kruszyna H,Kruszyna R,Smith RP

    更新日期:1990-01-01 00:00:00

  • Identification of antrocin from Antrodia camphorata as a selective and novel class of small molecule inhibitor of Akt/mTOR signaling in metastatic breast cancer MDA-MB-231 cells.

    abstract::The PI3K/Akt/mTOR pathway is considered to be an attractive target for the development of novel anticancer molecules. This paper reports for the first time that a small molecule, antrocin (MW = 234), from Antrodia camphorata was a potent antagonist in various cancer types, being highest in metastatic breast cancer MDA...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Rao YK,Wu AT,Geethangili M,Huang MT,Chao WJ,Wu CH,Deng WP,Yeh CT,Tzeng YM

    更新日期:2011-02-18 00:00:00

  • Profiling the reactive metabolites of xenobiotics using metabolomic technologies.

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    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Li F,Lu J,Ma X

    更新日期:2011-05-16 00:00:00

  • Identification of 4-S-Cysteinyltetrodotoxin from the liver of the puffer fish, Fugu pardalis, and formation of thiol adducts of tetrodotoxin from 4,9-anhydrotetrodotoxin.

    abstract::The metabolic pathway of tetrodotoxin (TTX), a powerful and specific voltage-gated sodium channel blocker, has not been well-clarified either in TTX-poisoned patients or in puffer fish. 4-S-CysteinylTTX (4-CysTTX) was isolated from the liver of the puffer fish, Fugu pardalis, as the first adduct of TTX with thiol. The...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Yotsu-Yamashita M,Goto A,Nakagawa T

    更新日期:2005-05-01 00:00:00

  • 12-OH-nevirapine sulfate, formed in the skin, is responsible for nevirapine-induced skin rash.

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    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Sharma AM,Novalen M,Tanino T,Uetrecht JP

    更新日期:2013-05-20 00:00:00

  • The design of agents to control DNA methylation adducts. Enhanced major groove methylation of DNA by an N-methyl-N-nitrosourea functionalized phenyl neutral red intercalator.

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    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Mehta P,Church K,Williams J,Chen FX,Encell L,Shuker DE,Gold B

    更新日期:1996-09-01 00:00:00

  • Enzyme-induction dependent bioactivation of troglitazone and troglitazone quinone in vivo.

    abstract::Troglitazone (TGZ), a 2,4-thiazolidinedione antidiabetic, causes hepatotoxicity in 1.9% of patients. TGZ is an inducer of, and substrate for, hepatic P450 3A. Microsomal metabolism yields a benzoquinone (TGZQ) and reactive intermediates. Kassahun et al. [Kassahun et al. (2001) Chem. Res. Toxicol. 14, 62-70] have trapp...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Tettey JN,Maggs JL,Rapeport WG,Pirmohamed M,Park BK

    更新日期:2001-08-01 00:00:00

  • Identification of individual benzo[c]phenanthrene dihydrodiol epoxide-DNA adducts by the 32P-postlabeling assay.

    abstract::Purine deoxyribonucleoside 3'-phosphates were reacted separately with the four configurational isomers of benzo[c]phenanthrene 3,4-dihydrodiol 1,2-epoxide. Products resulting from the cis and trans opening of the epoxide ring by the exocyclic amino groups of deoxyadenosine and deoxyguanosine 3'-phosphates were separat...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Canella KA,Peltonen K,Yagi H,Jerina DM,Dipple A

    更新日期:1992-09-01 00:00:00

  • The major metabolite of equilin, 4-hydroxyequilin, autoxidizes to an o-quinone which isomerizes to the potent cytotoxin 4-hydroxyequilenin-o-quinone.

    abstract::The risk factors for women developing breast and endometrial cancers are all associated with a lifetime of estrogen exposure. Estrogen replacement therapy in particular has been correlated with a slight increased cancer risk. Previously, we showed that equilenin, a minor component of Premarin (Wyeth-Ayerst), was metab...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Zhang F,Chen Y,Pisha E,Shen L,Xiong Y,van Breemen RB,Bolton JL

    更新日期:1999-02-01 00:00:00

  • Human liver microsomal cytochrome P450 3A enzymes involved in thalidomide 5-hydroxylation and formation of a glutathione conjugate.

    abstract::(R)-Thalidomide was oxidized to 5-hydroxythalidomide and 5'-hydroxythalidomide by NADPH-fortified liver microsomes from humans and monkeys. (R)-Thalidomide was hydroxylated more efficiently than (S)-thalidomide. Recombinant human P450s 3A4, 3A5, and 3A7 and monkey P450s 3A8 and 3A5 (coexpressed with NADPH-P450 reducta...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Chowdhury G,Murayama N,Okada Y,Uno Y,Shimizu M,Shibata N,Guengerich FP,Yamazaki H

    更新日期:2010-06-21 00:00:00

  • Oncometabolites d- and l-2-Hydroxyglutarate Inhibit the AlkB Family DNA Repair Enzymes under Physiological Conditions.

    abstract::Cancer-associated mutations often lead to perturbed cellular energy metabolism and accumulation of potentially harmful oncometabolites. One example is the chiral molecule 2-hydroxyglutarate (2HG); its two stereoisomers (d- and l-2HG) have been found at abnormally high concentrations in tumors featuring anomalous metab...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Chen F,Bian K,Tang Q,Fedeles BI,Singh V,Humulock ZT,Essigmann JM,Li D

    更新日期:2017-04-17 00:00:00

  • Double-strand breaks from a radical commonly produced by DNA-damaging agents.

    abstract::Double-strand breaks are widely accepted to be the most toxic form of DNA damage. Molecules that produce double-strand breaks via a single chemical event are typically very cytotoxic and far less common than those that form single-strand breaks. It was recently reported that a commonly formed C4'-radical produces doub...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Taverna Porro ML,Greenberg MM

    更新日期:2015-04-20 00:00:00

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    abstract::The mechanism of formation of etheno (epsilon) adducts of nucleic acid bases from 2-haloacetaldehydes is generally assumed to occur via initial Schiff base formation resulting from reaction of the aldehyde with an exocyclic amine. We recently revised the 1H NMR assignments of the epsilon protons of 1,N2-epsilon-Guo (G...

    journal_title:Chemical research in toxicology

    pub_type: 杂志文章


    authors: Guengerich FP,Persmark M

    更新日期:1994-03-01 00:00:00