Molecular Aspects of Methylcadmium Toxicity: Effects on the H2O2

Overview

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Key numbers

The worker extracted the full PDF text with layout preservation twice and compared extraction hashes before commit. The following lines are copied from numeric/table-bearing regions of the PDF and retain the source units and wording where legible:

• TZ2P, has been benchmarked against higher-rung methods and has Implicit solvation effects in H2O have been evaluated by means of
• Figure 1. Stationary points for the oxidation of Cys, Sec, CH3CdCys, CH3CdSec, Cys−, and Sec− by H2O2 (yellow = S, orange = Se, light gold =
• electronic, Gibbs, and COSMO energies (Tables S1−S4 in the applied: rigid protein and flexible ligand (rigid−flexible) and
• to the ligands observed in the rigid−flexible docking simulation. The Table 1. Electronic Energies (kcal·mol−1) Relative to Free
• phase PES. All reactions are largely exergonic (Table 1), of the chalcogenoxide product (Scheme 2E). Attempts to
• = S, orange = Se, light gold = Cd). All interatomic distances are in Å. Level of theory: ZORA-BLYP-D3(BJ)/TZ2P.
• All reactions are largely exergonic (Table 2). The inclusion
• Table 2. Electronic Energies (in kcal·mol−1) Relative to Free CH3CdCys and CH3CdSec, respectively) are only slightly
• tically different from that of mercury. CH3CdCys and Sec systems resemble those of Cys systems, meaning that the
• CH3Cd+, unlike CH3Hg+, would therefore be able to inactivate bond (see Table S5 in the Supporting Information), follows
• experiments on Cd(II)-bound MTs indicate that such metal− negligible for the purpose of this analysis (see Table S6 in
• allow for comparisons among all four reactions (Table 3). In fragment to the LUMO of the H2O2 fragment, due to orbital
• Table 3. ETS-NOCV Analysis and HOMO−LUMO atom, while the σ*O−O antibonding orbital behaves as the
• TS energy from Table 1. bOrbital interaction from ASA. cLargest in turn, ΔEOI is increased in value by ∼6 kcal·mol−1.
• reaction coordinate (dCh‑O ∼2.15 Å). Occupied MOs are colored in blue and red; virtual MOs in cyan and orange (ρ > 0.05). Relative energies (in
• Table 4. Ligand Binding Energies (ΔG, kcal·mol−1) and Size-Independent Ligand Efficiencies (SILE)a
• into the Cd interaction with selenoenzymes, the CH3Cd+, thermodynamics (Table 4), interacting with the Sec residue.

Methods (brief)

• samples.1 A sibling to zinc (Zn) and mercury (Hg), the Once in the organism, Cd binds to nucleophilic sites of
• and in solvent via implicit solvation proton transfer and SAPE Marco Bortoli − Department of Chemistry and Hylleraas

Implications

This page makes the source discoverable for category-level evidence routing. Values remain source-native and should be used only with the stated matrix, species, basis, geography, and censoring context from the paper. The page does not convert total mercury to methylmercury or use total arsenic as inorganic arsenic.

Wiki pages this source may touch

• Fish — marine, non-predatory (sardines, anchovies, salmon, cod)
• Shellfish (shrimp, crab, lobster, clams, oysters, mussels)
• Baby Sunscreen, Mineral (ZnO + TiO2)
• Mercury
• Mercury
• Cadmium
• Nickel

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