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Photocatalytic, Bactericidal and Molecular Docking Analysis of Annealed Tin Oxide Nanostructures
Nanoscale Research Letters ( IF 5.5 ) Pub Date : 2021-02-10 , DOI: 10.1186/s11671-021-03495-1
Muhammad Shahid Sharif , Muhammad Aqeel , Ali Haider , Sadia Naz , Muhammad Ikram , Anwar Ul-Hamid , Junaid Haider , Irfan Aslam , Asma Nazir , Alvina Rafiq Butt

Nanosized tin oxide was fabricated with a simple and cost-effective precipitation technique and was analyzed by performing x-ray powder diffraction (XRD), Fourier-transform infrared (FT-IR) spectroscopy, high-resolution transmission electron (HR-TEM) microscopy, energy-dispersive x-ray (EDX) and UV–Vis spectroscopy. The XRD results revealed that tin oxide particles possessed typical orthorhombic structure and exhibited improved crystallinity with annealing. Calcination at 250 °C produced predominantly orthorhombic SnO which transformed to SnO2 at higher temperatures of 500 and 750 °C. HRTEM and FESEM images showed existence of agglomeration within the particles of tin oxide. The absorption was found to increase up to a certain annealing temperature followed by a decrease, which was recorded via UV–Vis spectroscopy. The effect of annealing temperature on dye decomposition behavior of synthesized photocatalysts was studied. It was noted that annealing temperature affects the size of synthesized particles, band gap width and photoactivity of tin oxide. The sample prepared at 500 °C followed first-order kinetics and exhibited maximum photocatalytic reactivity toward methylene blue. The experimental results obtained from the present study indicate that SnO2 is a promising and beneficial catalyst to remove contaminants from wastewater and environment. The antimicrobial evaluation of SnO annealed at 500 °C against selected targets such as E. coli and S. aureus depicted significant inhibition zones in comparison with 250 and 750 °C samples. Furthermore, molecular docking predictions of SnO2 nanoparticles (NPs) were performed against active pocket of β-lactamase and DNA gyrase enzyme belonging to cell wall and nucleic acid biosynthetic pathway, respectively. The fabricated NPs showed good binding score against β-lactamase of both E. coli (− 5.71 kcal/mol) and S. aureus (− 11.83 kcal/mol) alongside DNA gyrase (− 9.57 kcal/mol; E. coli and − 8.61 kcal/mol; S. aureus). These in silico predictions suggested SnO2 NPs as potential inhibitors for selected protein targets and will facilitate to have a clear understanding of their mechanism of action that may contribute toward new antibiotics discovery.



中文翻译:

退火氧化锡纳米结构的光催化,杀菌和分子对接分析

使用简单且经济高效的沉淀技术制备了纳米氧化锡,并通过执行X射线粉末衍射(XRD),傅立叶变换红外(FT-IR)光谱,高分辨率透射电子(HR-TEM)显微镜进行了分析,能量色散X射线(EDX)和紫外可见光谱。XRD结果表明,氧化锡颗粒具有典型的正交晶结构,并且随着退火而显示出改善的结晶度。在250°C的温度下煅烧主要产生正交晶体的SnO,其转变为SnO 2在500和750°C的较高温度下。HRTEM和FESEM图像显示氧化锡颗粒内存在团聚。发现吸收增加到一定的退火温度,然后降低,这是通过紫外可见光谱法记录的。研究了退火温度对合成光催化剂染料分解行为的影响。注意到退火温度影响合成颗粒的尺寸,带隙宽度和氧化锡的光活性。在500°C下制备的样品遵循一级动力学,对亚甲基蓝表现出最大的光催化反应性。从本研究获得的实验结果表明,SnO 2是一种从废水和环境中去除污染物的有前途且有益的催化剂。与250和750°C的样品相比,在500°C退火的SnO对选定的目标(如大肠杆菌金黄色葡萄球菌)的抗菌评估显示出明显的抑制区。此外,对分别属于细胞壁和核酸生物合成途径的β-内酰胺酶和DNA促旋酶的活性口袋进行了SnO 2纳米颗粒(NPs)的分子对接预测。制成的NP对大肠杆菌(-5.71 kcal / mol)和金黄色葡萄球菌的β-内酰胺酶均显示出良好的结合得分(-11.83 kcal / mol)和DNA促旋酶(-9.57 kcal / mol;大肠杆菌和-8.61 kcal / mol;金黄色葡萄球菌)。这些计算机模拟的预测表明,SnO 2 NPs可以作为选定蛋白质靶标的潜在抑制剂,并将有助于对它们的作用机理有清晰的了解,这可能有助于发现新的抗生素。

更新日期:2021-02-11
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