Theoretical prediction of the p53 gene mutagenic mechanism induced by trans-4-hydroxy-2-nonenal

Article Abstract:

The reaction mechanisms of guanine with trans-4-hydroxyl-2-nonenal (4-HNE) and the mutagenic mechanism induced by adducts are predicted theoretically from the energy point of view at a molecular level. The studies of base pairing properties of trans-4-HNE-dG adducts with A, T, C, A*, and T* together with the relationship between the mutation and structure of trans-4-HNE-dG indicate that syn- and anti-conformations of trans-4-HNE-dG around the glycosidic bond are favorable for pairing with A* and T* respectively in parental generation.

Science & research, Biological Product (except Diagnostic) Manufacturing, Drugs, Guanine, Research, Gene mutations, Gene mutation, Molecular structure, Mechanical properties

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Proton character of the peptide unit in the [Ca.sup.2+]-binding sites of calcium pump

Article Abstract:

The density functional theory (DFT) calculations are used to study the effect of forming calcium pump structures in biological systems on the proton character of the peptide unit. The results have shown that ionization states of the acidic residues forming the [Ca.sup.2+]-binding sites influence the activity of the amide H of the modeling peptide unit (MPU) and further affect the transport tendency of the peptide unit proton in the direction opposite to [Ca.sup.2+].

Usage, Binding sites (Biochemistry), Active sites (Biochemistry), Density functionals, Density functional theory, Calcium-binding proteins, Calcium binding proteins

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Effects of donors and acceptors on the energetics and mechanism of proton, hydrogen, and hydride release from imidazole

Article Abstract:

An experiment was carried out to explore the mechanism and energetics of H-unit release from the N-H site of imidazole (IM). H-atom releases in the high gas phase isolated phase are discussed.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Imidazole, Analysis, Crystals, Crystal structure

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