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Simulative aurintricarboxylic acid molecular docking with antitumor activity for its VO(II), Cr(III), Mn(II) and Fe(III) complexes, HF/DFT modeling and elaborated EPR studies

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Abstract

A synthesized aurintricarboxylic acid (ATA) complex was deliberately investigated. Spectral, thermal, theoretical and antitumor studies are accomplished in this study. Elaborated electronic and EPR considerations are introducing parameters support the structural discussion of complexes. Octahedral geometry is proposed for all complexes except VO(II) is a square-pyramidal configuration. Molecular modeling utilizing Gaussian 09 program (HF/DFT) was used to verify the mode of bonding through the optimized geometries as well as essential quantum parameters were calculated using frontier energies (E HOMO & E LUMO). The soft character of the complexes may expect their excellent biological feature. The molecular docking computational achievement displays distinguished bounds of ATA drug with human colorectal carcinoma and human hepatic carcinoma. However, the interaction with human breast carcinoma receptor is completely absent. This behavior may clarify the antitumor activity of the complexes under investigation. The experimental work was supported with docking for carcinoma receptors used experimentally. VO(II) complex displays distinguished inhibition activity toward human carcinoma used. This is pointed to the other important use for ATA drug complexes exceeding the antibacterial field.

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Authors and Affiliations

  1. Chemistry Department, College of Applied Sciences, Umm Al-Qura University, Makkah, Saudi Arabia

    F. A. Saad, M. G. Elghalban, Jabir H. Al-Fahemi, N. Yarkandy & Nashwa M. El-Metwaly

  2. Chemistry Department, Faculty of Science, Mansoura University, Mansoura, Egypt

    M. G. Elghalban & Nashwa M. El-Metwaly

  3. Chemistry Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    K. S. Abou-Melha & G. A. Al-Hazmi

  4. Chemistry Department, Faculty of Applied Sciences, Taiz University, P.O. Box 82, Taiz, Yemen

    G. A. Al-Hazmi

  5. Biology Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia

    K. A. Saleh

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  1. F. A. Saad
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  2. M. G. Elghalban
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Correspondence to Nashwa M. El-Metwaly.

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Saad, F.A., Elghalban, M.G., Al-Fahemi, J.H. et al. Simulative aurintricarboxylic acid molecular docking with antitumor activity for its VO(II), Cr(III), Mn(II) and Fe(III) complexes, HF/DFT modeling and elaborated EPR studies. J Therm Anal Calorim 128, 1565–1578 (2017). https://doi.org/10.1007/s10973-016-6054-x

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