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Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19
Journal of Polymers and the Environment ( IF 5.3 ) Pub Date : 2021-01-17 , DOI: 10.1007/s10924-020-02039-5
Sawsan Dacrory 1
Affiliation  

Development of the oxidation process of cellulose has occurred to decrease the reaction time. Dialdehyd cellulose (DAC) has synthesized via periodate oxidation under microwave irradiation and Graphen oxide (GO) was synthesized by modified Hummer method. A new composite of DAC/GO has prepared from GO and DAC. The structure and morphology of DAC, GO and DAC/GO composite were evaluated via Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction. Mechanical properties of DAC and DAC/GO were investigated. Additionally, the computational calculations of cellulose, DAC and GO by DFT/B3LYP/6-31G (d) basis sets were investigated. DAC/GO composite demonstrated specific antimicrobial activity against Gram-positive and Gram-negative bacteria. The molecular docking of DAC shows binding energy interaction (− 4.1, − 4.0, and − 4.0) Kcal/mol against microbial protein of Pseudomonas aeruginosa as Gram-negative bacteria PDB (2W7Q), and Staphylococcus aureus as Gram-positive bacteria PDB (1BQB) as well as Covid-19 PDB (7BZ5) respectively. DAC shows drug-like behavior when it is compared with binding energy interaction of Hydroxychloroquine against Covid-19, as a standard drug.



中文翻译:

二醛纤维素/氧化石墨烯薄膜对 Covid-19 的抗菌活性、DFT 计算和分子对接

纤维素的氧化过程的发展已经发生以减少反应时间。微波辐照下高碘酸氧化合成二醛纤维素(DAC),改进Hummer法合成氧化石墨烯(GO)。由 GO 和 DAC 制备了一种新的 DAC/GO 复合材料。通过傅里叶变换红外光谱、扫描电子显微镜和 X 射线衍射对 DAC、GO 和 DAC/GO 复合材料的结构和形态进行了评估。研究了 DAC 和 DAC/GO 的机械性能。此外,研究了通过 DFT/B3LYP/6-31G (d) 基组对纤维素、DAC 和 GO 的计算计算。DAC/GO 复合物对革兰氏阳性菌和革兰氏阴性菌表现出特定的抗菌活性。DAC 的分子对接显示结合能相互作用 (- 4.1, - 4.0, - 4.0) Kcal/mol 对绿脓杆菌作为革兰氏阴性细菌 PDB (2W7Q) 和金黄色葡萄球菌作为革兰氏阳性细菌 PDB (1BQB) 和 Covid-19 PDB (7BZ5) 的微生物蛋白。将 DAC 与作为标准药物的羟氯喹与 Covid-19 的结合能相互作用进行比较时,DAC 表现出类似药物的行为。

更新日期:2021-01-18
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