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Graphene has attracted great concern in recent years as one of the potential 2D materials in various applications. This work is devoted for assessing the feasibility of functionalizing 2D graphene sheets with ferromagnetic and antiferromagnetic metal oxides namely magnetite (Fe 3 O 4 ) and nickel oxide (NiO). Molecular models of the proposed candidates are exposed to energy calculations at DFT level, in addition to geometry optimization processes at PM6 method. HOMO/LUMO orbitals, MESP maps and QSAR descriptors are calculated. Results ensure that graphene doped with NiO has the highest reactivity since it possesses the largest TDM and the smallest HOMO/LUMO band gap. MESP maps illustrate that the benzene rings of graphene are most probable to undergo nucleophilic interactions. Addition of Fe 3 O 4 creates new negatively charged active sites that are ready for nucleophilic interactions. The calculated QSAR parameters demonstrate a hydrophobic nature for pure and modified graphene suggesting that they need further modification with further groups for usage in biological applications.

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Background: Drawbacks and side effects of currently available therapies to colorectal cancer (CRC) devoted the researchers to search for new therapeutic strategies. Objective: This study was designed to investigate the effects of zinc nanoparticles biosynthesized with berberine (ZnNPs-BER) on Caco-2 cells compared to 5-Fluorouracil (5-FU) and explore the possible underlying pathways. Methods: Caco-2 and Vero cells were treated with 5-FU, BER, or ZnNPs-BER for 24 h. Cell viability was measured by MTT assay. Oxidative stress and apoptotic markers and cell cycle were determined. Additionally, Cox-2 and NF-kB levels were also measured. Results: The IC50 of 5-FU, BER, and ZnNPs-BER on Caco-2 cells were 34.65 µM, 19.86 µg/ml and 10.49 µg/ml, respectively by MTT assay. The IC50 value for 5-FU in Vero cells was 21.7 μg/ml, however, BER and BER-ZnNPs treatment showed non-toxic effects to the Vero cells. Further, ZnNPs-BER exerted significant induction of ROS besides exhaustion of the antioxidant capacity of tumor cells indicated by declined GSH and elevated NO and MDA contents. Marked increments in levels of Bax and caspase-3 were detected together with declines in Bcl-2 levels in Caco-2 cells submitted to BER-ZnNPs therapy. On the molecular basis, upregulation in mRNA levels of pro-apoptotic genes (Bax, caspase-3, and tumor suppressor gene p53) with downregulation in the antiapoptotic gene (Bcl-2) were observed in ZnNPs-BER treated Caco-2 cells. Furthermore, ZnNPs-BER showed more pronounced effects on apoptosis increased cell percentage in the S and subG1 phases. In addition, green synthesis of ZnNPs with BER showed notable induction of Cox2 and NF-kB in Caco-2 cells. Conclusion: Therefore, the antitumor potential of ZnNPs-BER in colon cancer cells may be endorsed for induction of oxidative stress, inflammation, and apoptotic changes in tumor cells. Our study documents the new therapeutic potential of Zn nanoparticles conjugated with BER, as a new option for combined chemotherapy.