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Simulation for the behavior of new Fe(III) and Cr(III)-thiophenyl complexes towards DNA polymerase: synthesis, characterization, eukaryotic DNA and Hartree–Fock computation

Nada M. Alatawi, Hatun H. Alsharief, Arwa Alharbi, Mona Alhasani, Roba M. S. Attar, Mohamed E. Khalifa, Ahmed M. Abu-Dief, and Nashwa M. El-Metwaly

Department of Chemistry, College of Science, University of Tabuk, Tabuk, Saudi Arabia



Received: 15 December 2021  Accepted: 13 February 2022


New binuclear complexes were prepared from thiophenyl derivative with both of Cr(III) and Fe(III) ions. The prepared compounds were elucidated analytically to estimate the molar ratios of the complexes which then confirmed by IR, UV–Vis, Mass, TGA, TEM, XRD and EDX tools. The ligand behaved as a neutral tetradentate mode via NNOO donors towards binuclear centers. The d-d transitions within the Cr(III) and Fe(III) complexes were appeared at 19,719; 13,093 and 18,349; 25,907 cm−1, respectively for octahedral geometry. The particles sizes of the two complexes were fall in nanometer range, excellently. The geometry of the complexes were supported by Hartree–Fock method under LanL2DZ basis set. The distribution of C(17) = O(18), C(14) = O(15), N(22)–C(1) and C(2)–N(4) groups, points to their capability for coordination with two centers. The estimated charges, bond lengths, and bond angles supported the coordination mode inside distorted octahedral forms. Interestingly, we simulated the behavior of the new compounds towards DNA polymerase enzyme to investigate their effect as inhibitor for cell-production modulator. The co-crystal forms of the proteins in this enzyme (1zqa, 3bdp & 9ict) were selected for this in-silico investigation. The Cr(III) complex [Cr(III)–EMTO] exhibited the promising behavior towards such proteins, especially 3bdp protein. Then, intensive biological screening was performed in vitro towards different bacteria, fungal strains, breast cancer cell line and eukaryotic DNA degradation. Confirming the in-silico results, the Cr(III)-EMTO complex showed promising antimicrobial, anticancer and DNA-degradation behavior through in vitro screening, also.

Keywords: Thiophenyl complexes; Spectral; Molecular docking; Pharmit; Hartree–Fock; Biological activity

Full paper is available at

DOI: 10.1007/s11696-022-02136-w


Chemical Papers 76 (6) 3919–3935 (2022)

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