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掺杂铈和纤维素纳米晶体的可持续氧化钙纳米棒增强光催化降解：计算机辅助分子对接研究

Enhanced Photocatalytic Degradation with Sustainable CaO Nanorods Doped with Ce and Cellulose Nanocrystals: In Silico Molecular Docking Studies.

作者信息

Ikram Muhammad, Khalid Ayesha, Shahzadi Anum, Haider Ali, Naz Sadia, Naz Misbah, Shahzadi Iram, Ul-Hamid Anwar, Haider Junaid, Nabgan Walid, Butt Alvina Rafiq

机构信息

Solar Cell Applications Research Lab, Department of Physics, Government College University Lahore, Lahore, Punjab 54000, Pakistan.

Physics Department, Lahore Garrison University Lahore, Lahore, Punjab 54000, Pakistan.

出版信息

ACS Omega. 2022 Jul 26;7(31):27503-27515. doi: 10.1021/acsomega.2c02732. eCollection 2022 Aug 9.

DOI:10.1021/acsomega.2c02732
PMID:35967076
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9366988/
Abstract

This research work intends to evaluate the photoactivity of calcium oxide (CaO) nanorods (NRs) doped with cellulose nanocrystals (CNCs) and cerium (Ce). CNC-doped CaO and Ce/CNC codoped CaO were synthesized via the sol-gel technique. Structural, optical, morphological, physiochemical, phase constitution, and functional group evaluations were performed. The photodegradation of the prepared nanostructures was analyzed by observing photodegradation of a mixture of methylene blue and ciprofloxacin dye under light irradiation. The photocatalytic activity of the dye was drastically enhanced upon codoping in CaO. For both and , statistically significant inhibitory zones ( < 0.05) were achieved in the case of CNCs and pristine and codoped CaO. Furthermore, in silico molecular docking studies (MDS) were accomplished against DNA gyrase from nucleic acid biosynthesis and enoyl-[acyl-carrier-protein] reductase (FabI) from the fatty acid biosynthetic pathway to rationalize the possible mechanism behind these antibacterial activities.

摘要

本研究旨在评估掺杂纤维素纳米晶体（CNCs）和铈（Ce）的氧化钙（CaO）纳米棒（NRs）的光活性。通过溶胶 - 凝胶技术合成了CNC掺杂的CaO和Ce/CNC共掺杂的CaO。进行了结构、光学、形态、物理化学、相组成和官能团评估。通过观察亚甲基蓝和环丙沙星染料混合物在光照下的光降解来分析所制备纳米结构的光降解情况。在CaO中共掺杂时，染料的光催化活性显著增强。对于CNCs以及原始的和共掺杂的CaO，在统计学上均实现了显著的抑菌圈（P < 0.05）。此外，针对核酸生物合成中的DNA促旋酶和脂肪酸生物合成途径中的烯酰 - [酰基载体蛋白]还原酶（FabI）完成了计算机模拟分子对接研究（MDS），以阐明这些抗菌活性背后的可能机制。

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