Xenobiotic Receptor-Mediated Toxicity

Perdew, Gary H.; Murray, Iain A.; Peters, Jeffrey M.

doi:10.1016/b978-0-08-046884-6.00117-2

Cited by 3 publications

(1 citation statement)

References 126 publications

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“…There is a nearly straight line from the exact density functional theory to its first-principles approximations (e.g., LSDA, PBE, or SCAN), which proceeds from exact (if impractical) expressions for E xc [ n ↑ , n ↓ ] to the derivation of mathematical properties of the exact functional that can be satisfied by an approximation on a given rung, and finally to imposing those constraints on the approximate functional. Appropriate norms, or systems in which a given rung can be accurate for the exchange energy alone and the correlation energy alone, can be safely fitted.…”

Section: Introductionmentioning

confidence: 99%

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer

Perdew¹,

Chowdhury

Shahi³

et al. 2022

J. Phys. Chem. A

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The SCAN (strongly constrained and appropriately normed) metageneralized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, accurately describes equilibrium bonds that are normally correlated. With symmetry breaking, it also accurately describes some sd equilibrium bonds that are strongly correlated. While sp equilibrium bonds are nearly always normally correlated, the C 2 singlet ground state is known from correlated wave function theory to be a rare case of strong correlation in an sp equilibrium bond. Earlier work that calculated atomization energies of the molecular sequence B 2 , C 2 , O 2 , and F 2 in the local spin density approximation (LSDA), the Perdew−Burke−Ernzerhof (PBE) GGA, and the SCAN meta-GGA, without symmetry breaking in the molecule, found that only SCAN was accurate enough to reveal an anomalous under-binding for C 2 . This work shows that spin symmetry breaking in singlet C 2 , which involves the appearance of net up-and down-spin densities on opposite sides (not ends) of the bond, corrects that underbinding, with a small SCAN atomization-energy error more like that of the other three molecules, suggesting that symmetry breaking with an advanced density functional might reliably describe strong correlation. This article also discusses some general aspects of symmetry breaking and the insights into strong correlation that symmetry breaking can bring. The normally correlated low-lying triplet excited state has the right vertical excitation energy in SCAN but not in LSDA or PBE, where the triplet is a false ground state. Fractional occupation numbers are found only for the symmetry-unbroken singlet and only in LSDA and PBE GGA.

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Section: Introductionmentioning

confidence: 99%

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer

Perdew¹,

Chowdhury

Shahi³

et al. 2022

J. Phys. Chem. A

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Coffee consumption and its interaction with the genetic variant AhR rs2066853 in colorectal cancer risk: a case–control study in Korea

Gunathilake

Lee

et al. 2022

Carcinogenesis

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The bioactive compounds in coffee have several antioxidant properties that may beneficially impact colorectal cancer development (CRC). The aryl-hydrocarbon receptor (AhR) is an important transcription factor that regulates an enzyme related to the caffeine metabolism pathway. We investigated the modification effect on coffee of AhR gene polymorphism in the risk of CRC. A case-control study was conducted with 699 cases and 1393 controls to investigate the interaction between coffee intake and the AhR rs2066853 variant in CRC risk. The odds ratios [ORs] and 95% confidence intervals [CIs] were assessed using multiple logistic regression analyses. We observed a significant protective effect of coffee against CRC in the overall and male populations. Consuming ≥3cups of coffee per day may significantly lower CRC risk in all subjects by 77% and in men by 83% (OR=0.23, 95%CI 0.14-0.39 and OR=0.17, 95%CI 0.09-0.34, respectively, p-trends<0.001). No association between AhR rs2066853 and CRC risk was found. In the dominant model, the G/G genotype had a strongest synergistic effect with coffee on protection against CRC (OR=0.12, 95%CI 0.06-0.26, p-interaction=0.014). The interaction remained significant in men and the distal colon cancer subgroup. In the additive model, the interaction was clearly shown strongest in G/G carriers (OR=0.12, 95%CI 0.06-0.27, p-interactions=0.039), followed by A/A and G/A carriers. The interaction remained significant in men and the rectal cancer subgroup. In conclusion, the protective effect of coffee on CRC risk might interact with the genetic variant AhR rs2066853, and this joint effect was determined by sex and site-specific cancer.

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Molecular Mechanisms of Action of Selected Substances Involved in the Reduction of Benzo[a]pyrene-Induced Oxidative Stress

Bukowska

Duchnowicz

2022

Molecules

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Benzo[a]pyrene (BaP) is a polycyclic aromatic hydrocarbon (PAH) primarily formed by burning of fossil fuels, wood and other organic materials. BaP as group I carcinogen shows mutagenic and carcinogenic effects. One of the important mechanisms of action of (BaP) is its free radical activity, the effect of which is the induction of oxidative stress in cells. BaP induces oxidative stress through the production of reactive oxygen species (ROS), disturbances of the activity of antioxidant enzymes, and the reduction of the level of non-enzymatic antioxidants as well as of cytokine production. Chemical compounds, such as vitamin E, curcumin, quercetin, catechin, cyanidin, kuromanin, berberine, resveratrol, baicalein, myricetin, catechin hydrate, hesperetin, rhaponticin, as well as taurine, atorvastatin, diallyl sulfide, and those contained in green and white tea, lower the oxidative stress induced by BaP. They regulate the expression of genes involved in oxidative stress and inflammation, and therefore can reduce the level of ROS. These substances remove ROS and reduce the level of lipid and protein peroxidation, reduce formation of adducts with DNA, increase the level of enzymatic and non-enzymatic antioxidants and reduce the level of pro-inflammatory cytokines. BaP can undergo chemical modification in the living cells, which results in more reactive metabolites formation. Some of protective substances have the ability to reduce BaP metabolism, and in particular reduce the induction of cytochrome (CYP P450), which reduces the formation of oxidative metabolites, and therefore decreases ROS production. The aim of this review is to discuss the oxidative properties of BaP, and describe protective activities of selected chemicals against BaP activity based on of the latest publications.

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Xenobiotic Receptor-Mediated Toxicity

Cited by 3 publications

References 126 publications

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer

Coffee consumption and its interaction with the genetic variant AhR rs2066853 in colorectal cancer risk: a case–control study in Korea

Molecular Mechanisms of Action of Selected Substances Involved in the Reduction of Benzo[a]pyrene-Induced Oxidative Stress

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