Experimental and density functional theory studies on some metal oxides and the derived nanoclusters: a comparative effects on human ferritin.

0 MATERIALS SCIENCE, MULTIDISCIPLINARY
Zahraa S Al-Garawi, Ahmad H Ismail, Duaa H Hillo, Füreya Elif Öztürkkan, Hacali Necefoğlu, Gehad G Mohamed, Abanoub Mosaad Abdallah
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Abstract

A comprehensive investigation into the green synthesis of metal oxide nanoparticles (NPs) has garnered significant attention due to its commendable reliability, sustainability, and environmentally friendly attributes. Green synthesis methods play a crucial role in mitigating the adverse effects associated with conventional approaches employed for nanostructure preparation. This research endeavors to examine the impact of ginger plant extract-assisted green synthesis of metal oxides NPs on the serum ferritin levels of anemic diabetic patients in vitro, focusing specifically on α-Fe2O3 and ZnO NPs. Sixty diabetic volunteers with anemia (35-50 years) and thirty healthy volunteers were enrolled as controls. The assessment was conducted using the VIDAS Ferritin (FER) assay. Photoluminescence (PL) spectroscopy measurements were performed to elucidate the intrinsic and extrinsic transitions of these NPs, affirming the successful formation of α-structured iron oxide. Density functional theory (DFT) calculations were carried out at the B3LYP/6-311++G(d,2p) level of theory to investigate the geometry optimization and molecular electrostatic potential maps of the NPs. Furthermore, TD-DFT calculations were employed to explore their frontier molecular orbitals and various quantum chemical parameters. The binding affinity and interaction types of ZnO and α-Fe2O3 NPs to the active site of the human H-Chain Ferritin (PDB ID: 2FHA) target were determined with the help of molecular docking. Results unveiled the crystalline structure of ZnO and the α-structure of α-Fe2O3. Analysis of the frontier molecular orbitals and dipole moment values demonstrated that ZnO (total dipole moment (D) = 5.80 µ) exhibited superior chemical reactivity, biological activity, and stronger molecular interactions with diverse force fields compared to α-Fe2O3 (D = 2.65 µ). Molecular docking of the metal oxides NPs with human H-chain ferritin provided evidence of robust hydrogen bond interactions and metal-acceptor bonds between the metal oxides and the target protein. This finding could have a great impact on using metal oxides NPs-ferritin as a therapeutic protein, however, further studies on their toxicity are required.

Abstract Image

一些金属氧化物及其衍生纳米团簇的实验和密度泛函理论研究:对人类铁蛋白的比较效应。
对金属氧化物纳米粒子(NPs)绿色合成的全面研究因其值得称道的可靠性、可持续性和环境友好特性而备受关注。绿色合成方法在减轻传统纳米结构制备方法的不利影响方面发挥着至关重要的作用。本研究试图考察生姜植物提取物辅助绿色合成金属氧化物 NPs 对体外贫血糖尿病患者血清铁蛋白水平的影响,特别关注 α-Fe2O3 和 ZnO NPs。60 名患有贫血症的糖尿病志愿者(35-50 岁)和 30 名健康志愿者作为对照。评估采用 VIDAS 铁蛋白(FER)测定法进行。光致发光(PL)光谱测量阐明了这些 NPs 的内在和外在转变,证实了 α 结构氧化铁的成功形成。在 B3LYP/6-311++G(d,2p) 理论水平上进行了密度泛函理论(DFT)计算,以研究 NPs 的几何优化和分子静电位图。此外,还采用 TD-DFT 计算来探索其前沿分子轨道和各种量子化学参数。在分子对接的帮助下,确定了 ZnO 和 α-Fe2O3 NPs 与人类 H 链铁蛋白(PDB ID:2FHA)靶标活性位点的结合亲和力和相互作用类型。结果揭示了 ZnO 的晶体结构和 α-Fe2O3 的 α 结构。对前沿分子轨道和偶极矩值的分析表明,与α-Fe2O3(D = 2.65 µ)相比,ZnO(总偶极矩 (D) = 5.80 µ)表现出更高的化学反应活性和生物活性,以及与各种力场更强的分子相互作用。金属氧化物 NPs 与人类 H 链铁蛋白的分子对接证明,金属氧化物与目标蛋白质之间存在强大的氢键相互作用和金属受体键。这一发现可能会对使用金属氧化物 NPs 铁蛋白作为治疗蛋白质产生重大影响,但还需要对其毒性进行进一步研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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