氧化石墨烯和掺杂聚丙烯酸的 SnO2 量子点的杀菌作用和工业染料降解：计算机分子对接研究,ACS Omega

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氧化石墨烯和掺杂聚丙烯酸的 SnO2 量子点的杀菌作用和工业染料降解：计算机分子对接研究
ACS Omega ( IF 3.7 ) Pub Date : 2023-02-06 , DOI: 10.1021/acsomega.2c07460
Saira Riaz ₁ , Muhammad Ikram ₁ , Sadia Naz ₂ , Anum Shahzadi ₃ , Walid Nabgan ₄ , Anwar Ul-Hamid ₅ , Ali Haider ₆ , Junaid Haider ₂ , Ali Al-Shanini ₇

Affiliation

目前的工作展示了通过共沉淀方法将不同浓度的氧化石墨烯 (GO) 系统地掺入固定量的聚丙烯酸 (PAA) 掺杂的 SnO _{2量子点 (QD) 中。}该研究旨在评估 GO/PAA-SnO ₂ QD 的催化和抗菌作用。此外，检查了制备的 QD 的光学特性、表面形态、晶体结构、元素组成和 d 间距。X 射线衍射图揭示了 SnO _{2的四方结构}, 并且 QDs 的结晶度被 SAED 模式验证的掺杂剂抑制了。电子光谱通过结合 GO 和 PAA 导致带隙能量降低来识别蓝移。傅里叶变换红外光谱显示在合成过程中存在与官能团相关的旋转和振动模式。通过包含掺杂剂，在中性介质中观察到 QD 催化功效的急剧增加，表明 GO/PAA-SnO ₂是一种很有前途的催化剂。GO/PAA-SnO ₂在较高的 GO 浓度下对大肠杆菌( E. coli ) 表现出很强的杀菌效果。分子对接研究预测了给定的纳米复合材料，即 SnO ₂、PAA-SnO₂和 GO/PAA-SnO ₂作为 β-内酰胺酶_大肠杆菌和 DNA 促旋酶_大肠杆菌的潜在抑制剂。

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Bactericidal Action and Industrial Dye Degradation of Graphene Oxide and Polyacrylic Acid-Doped SnO2 Quantum Dots: In Silico Molecular Docking Study

The present work demonstrates the systematic incorporation of different concentrations of graphene oxide (GO) into a fixed amount of polyacrylic acid (PAA)-doped SnO₂ quantum dots (QDs) through a co-precipitation approach. The research aimed to evaluate the catalytic and antibacterial actions of GO/PAA-SnO₂ QDs. Moreover, optical properties, surface morphologies, crystal structures, elemental compositions, and d-spacings of prepared QDs were examined. X-ray diffraction patterns revealed the tetragonal configuration of SnO₂, and the crystallinity of QDs was suppressed upon dopants verified by the SAED patterns. Electronic spectra identified the blue shift by incorporating GO and PAA led to a reduction in band gap energy. Fourier transform infrared spectra showed the existence of rotational and vibrational modes associated with the functional groups during the synthesis process. A drastic increase in the catalytic efficacy of QDs was observed in the neutral medium by including dopants, indicating that GO/PAA-SnO₂ is a promising catalyst. GO/PAA-SnO₂ showed strong bactericidal efficacy against Escherichia coli (E. coli) at higher GO concentrations. Molecular docking studies predicted the given nanocomposites, i.e., SnO₂, PAA-SnO₂, and GO/PAA-SnO₂, as potential inhibitors of beta-lactamase_E. coli and DNA gyrase_E. coli.

更新日期：2023-02-06

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