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• W3038859306 abstract "Abstract In this work we have studied copper ion Cu(I) interaction with separated or adjacent nucleotides: Adenosine A-Cu(I), Thymidine T-Cu(I) and [Adenosine-Thymidine Cu(I)2]. The structures and thermodynamic stabilities of these molecules were studied in the gas phase by using the DFT method was used at the B3LYP/6–311 + G(d,p) level. In this manner, both the metal ion affinity (MIA = −ΔH) and the molecular electrostatic potential (MEP) were estimated and compared for all complexes. The molecular energies, which were monitored on performing angular torsions such as the [C4-N9-C12-O12] one for Adenosine and the [O10-C11-N1-C2] one for Thymidine, proved that copper Cu(I) interaction with Adenosine is larger. Then, the NBO charges were calculated for the adjacent nucleotides [A-T] and for their copper adduct [A–TCu(I)2]. The results show that hyper-conjugative interaction between a donor group (i.e., the non-bonding n lone pair of the nitrogen atom N33) and the acceptor orbital (i.e., anti-bonding σ* level of the N3–H13 linkage) is best stabilizing. In other words, the −18.51 kcal mol−1 energy associated to the D-A couple LP(N33))/σ*(N3-H13)) is found to be lower that the corresponding LP(O7)/σ*(N41-H42)) one −11.70 kcal mol−1. Accordingly, the hyper-conjugative component involving the adjacent nucleotides (LP(N33)/σ*(N3-H13)) favors the interaction of the nucleotide with the copper ion by about −6 kcal mol−1. The NBO charges prove that the hydrogen bond formed by [N33 (δ = −0.627)⋯H13 (δ = 0.457)] has stronger electrostatic character than that formed by [O7(δ = −0.679)⋯H42(δ = 0.432)]." @default.
• W3038859306 created "2020-07-10" @default.
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• W3038859306 date "2020-09-01" @default.
• W3038859306 modified "2023-10-02" @default.
• W3038859306 title "Copper ion Cu(I) interaction effect on DNA nucleotides: DFT study" @default.
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• W3038859306 doi "https://doi.org/10.1016/j.inoche.2020.108078" @default.
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