Phytic acid-modified graphene/cobalt oxide nanocomposites: synthesis, characterization, theoretical studies, antiproliferative properties, and catalytic activities

Abstract

Graphene oxide (GO) nanocomposites have attracted much attention in biomedical and catalytic fields due to their outstanding water dispersibility, cell permeability, high mobility of charge carriers, etc. This article reports the successful synthesis of GO–Co₃O₄ and phytic acid (PA)-modified GO–Co₃O₄ (GO–Co₃O₄–PA) nanocomposites by a facile hydrothermal method and studies of their antiproliferative properties. Various analyses were performed to characterize the synthesized nanocomposites. XRD revealed the characteristic crystallinity of GO–Co₃O₄ and GO–Co₃O₄–PA. FT-IR spectroscopy identified the different functional groups of nanocomposites. FE-SEM, AFM, EDX, and DLS analyses of GO–Co₃O₄–PA demonstrated multigonal particles with an average size of 837 nm on the basal planes of GO with signatures of Co and P. The zeta potential was −49.9 mV for GO–Co₃O₄–PA, which showed the moderate stability of nanocomposites. The Raman spectra of GO–Co₃O₄ and GO–Co₃O₄–PA nanocomposites indicated an increase in the surface defect density of GO due to the adsorption of Co₃O₄ and PA on the surface of GO. The use of nanocomposites for targeted breast cancer therapy was evaluated via an MTT assay. GO–Co₃O₄–PA showed considerable cytotoxicity with an IC₅₀ value of 12.94 μg mL⁻¹ towards the breast cancer cell line (MCF-7), which was five times lower than that of GO–Co₃O₄ (64.36 μg mL⁻¹). As an anticancer agent, PA enhances the interaction of MCF-7 cell lines with nanocomposites and leads to higher cytotoxicity. MTT cytotoxicity, Annexin V/PI double staining, and intracellular reactive oxygen species (ROS) assays were performed. The GO–Co₃O₄–PA nanocomposite is a promising candidate for breast cancer therapy. Quantum mechanical calculations based on the DFT-D correction and PA adsorption on GO and GO–Co₃O₄ (1 0 0) in the presence of water were done in the adsorption locator module. Free energy calculations showed that adsorption is a spontaneous and more favorable process. Molecular docking studies were conducted to investigate the interaction of compounds on human topoisomerase IIα bound to DNA (4fm9) and Bcl-2 protein. The results indicated that GO–Co₃O₄–PA could properly dock into more amino acids with high negative energy scores and confirmed the MTT data. Moreover, GO–Co₃O₄–PA nanocomposites exhibited excellent catalytic ability towards the Biginelli reaction and showed significant advantages including excellent yields, mild reaction conditions, and short reaction times.