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Structural, Theoretical Investigations, Hirshfeld Surface Analysis, and Cytotoxicity Profile of a Neocuproine-Co(II)-Based Discrete Homodinuclear Complex

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Abstract

In this work, we aimed to synthesize a new cobalt(II) complex, namely [Co2(μ-HIPA)(NC)2(H2O)3(NO3)]·(NO3)(C2H5OH)(1) (where H3IPA = 5-hydroxy isophthalic acid and NC = 2,9-dimethyl-1,10-phenanthroline or neocuproine), as a promising chemotherapeutic agent. The diffraction (single crystal-XRD and powder-XRD), spectroscopic (FTIR and UV–visible), molar conductance, and thermal techniques were used to characterize complex 1. Single-crystal X-ray diffraction analysis reveals that Co(II) exists in an octahedral geometry, with the ligation of four oxygen atoms, and two nitrogen atoms. Topological analysis of complex 1 reveals 2,6C6 topological type as an underlying net. The plausible intermolecular interactions within complex 1 that control the crystal packing were analyzed by Hirshfeld surface analysis. In vitro cytotoxicity of complex 1 was evaluated against acute myeloid leukemia (THP-1), colorectal (SW480), and prostate (PC-3) cancer cell lines by utilizing an MTT assay. The result shows that complex 1 can inhibit the growth of cancer cells (THP-1, SW480, and PC-3) at lower inhibitory concentration (IC50) values of > 100, 43.6, and 95.1 µM respectively. The morphological changes induced by complex 1 on THP-1 and SW480 cancer cell lines were carried out with acridine orange/ethidium bromide staining methods. Additionally, comprehensive molecular docking studies were performed to understand the potential binding interactions of complex 1 with different bio-macromolecules.

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Acknowledgements

The Department of Applied Chemistry, Faculty of Engineering and Technology, Aligarh Muslim University, UP, India, and Researchers Supporting Project number (RSP-2021/288), King Saud University, Riyadh, Saudi Arabia, are gratefully acknowledged for financial support and laboratory facilities. UGC Start-Up grant and TEQIP-III, ZHCET, Aligarh Muslim University, is thanked for the extensive help in procuring chemicals.

Funding

A Start-Up Grant from the UGC, India, and Researchers Supporting Project number (RSP-2021/288), King Saud University, Riyadh, Saudi Arabia, is gratefully acknowledged for financial support.

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Authors and Affiliations

  1. Department of Applied Chemistry, ZHCET, Aligarh Muslim University, Aligarh, Uttar Pradesh, India, 202002

    Mohd Muslim & Musheer Ahmad

  2. Division of Infectious Diseases and International Health, Department of Medicine, University of Virginia, Charlottesville, VA, USA

    Farha Naz

  3. Department of Chemistry, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia

    Abdullah Alarifi & Mohd. Afzal

  4. Department of Chemistry, Lady Brabourne College, Kolkata, 700017, India

    Nayim Sepay

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All authors authorize that they have contributed reasonably, and take full liability for the work. Mohd Muslim (M. Muslim): writing—original draft; formal analysis; validation; writing—review and editing; project administration. Farha Naz (F. Naz): data curation, formal analysis. Abdullah Alarifi (A. Alarifi): formal analysis. Mohd. Afzal (M. Afzal): formal analysis. Nayim Sepay (N. Sepay): formal analysis, software. Musheer Ahmad (M. Ahmad): supervision, data curation, project administration. All authors read and approved the final manuscript.

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Muslim, M., Naz, F., Alarifi, A. et al. Structural, Theoretical Investigations, Hirshfeld Surface Analysis, and Cytotoxicity Profile of a Neocuproine-Co(II)-Based Discrete Homodinuclear Complex. Appl Biochem Biotechnol 195, 871–888 (2023). https://doi.org/10.1007/s12010-022-04180-4

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