Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation
Carboxymethyl cellulose (CMC) was prepared from sugarcane bagasse (SB) in minutes using a novel microwave method. Additionally, nitrogen-doped carbon dots (N–CDs) were synthesized from SB using the same microwave technique. These materials were crosslinked with CaCl<sub>2</sub> to prepar...
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MDPI AG
2024-10-01
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| author | Hebat-Allah S. Tohamy |
| author_facet | Hebat-Allah S. Tohamy |
| author_sort | Hebat-Allah S. Tohamy |
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| description | Carboxymethyl cellulose (CMC) was prepared from sugarcane bagasse (SB) in minutes using a novel microwave method. Additionally, nitrogen-doped carbon dots (N–CDs) were synthesized from SB using the same microwave technique. These materials were crosslinked with CaCl<sub>2</sub> to prepare antibacterial/antifungal hydrogel sensors. In this regard, both CMC@Ca and CMC@Ca-N–CDs exhibited antibacterial activity against <i>Escherichia coli</i> (Gram negative), while only CMC@Ca-N–CDs demonstrated antibacterial activity against <i>Staphylococcus aureus</i> (Gram positive). Moreover, both materials showed antifungal activity against <i>Candida albicans</i>. The molecular docking study demonstrated that CMC@Ca-N–CDs showed good binding with proteins with short bond length 2.59, 2.80, and 1.97 A° for <i>Escherichia coli</i>, <i>Staphylococcus aureus</i>, and <i>Candida albicans</i>, respectively. These binding affinities were corroborated by the observed inhibition zone diameters. Furthermore, fluorescence microscope revealed distinct imaging patterns between Gram-positive and Gram-negative bacteria, as well as pathogenic yeast (fungi). CMC@Ca-N–CDs emitted blue light when exposed to <i>Escherichia coli</i> and <i>Candida albicans</i> (i.e., CMC@Ca-N–CDs/<i>Escherichia coli</i> and <i>Candida albicans</i>), whereas it emitted bright-red light when exposed to <i>Staphylococcus aureus</i> (i.e., CMC@Ca-N–CDs/<i>Staphylococcus aureus</i>). This disparity in the fluorescence-emitted colors is due to the difference in the cell wall of these microorganisms. Additionally, DFT calculations were conducted to substantiate the robust chemical interactions between CMC, Ca<sup>2+</sup>, and N–CDs. |
| format | Article |
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| language | English |
| publishDate | 2024-10-01 |
| publisher | MDPI AG |
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| series | Gels |
| spelling | doaj-art-b2686dfbad8e4e4f96b74686cf97740b2025-08-20T01:53:53ZengMDPI AGGels2310-28612024-10-01101168610.3390/gels10110686Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental ValidationHebat-Allah S. Tohamy0Cellulose & Paper Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza P.O. Box 12622, EgyptCarboxymethyl cellulose (CMC) was prepared from sugarcane bagasse (SB) in minutes using a novel microwave method. Additionally, nitrogen-doped carbon dots (N–CDs) were synthesized from SB using the same microwave technique. These materials were crosslinked with CaCl<sub>2</sub> to prepare antibacterial/antifungal hydrogel sensors. In this regard, both CMC@Ca and CMC@Ca-N–CDs exhibited antibacterial activity against <i>Escherichia coli</i> (Gram negative), while only CMC@Ca-N–CDs demonstrated antibacterial activity against <i>Staphylococcus aureus</i> (Gram positive). Moreover, both materials showed antifungal activity against <i>Candida albicans</i>. The molecular docking study demonstrated that CMC@Ca-N–CDs showed good binding with proteins with short bond length 2.59, 2.80, and 1.97 A° for <i>Escherichia coli</i>, <i>Staphylococcus aureus</i>, and <i>Candida albicans</i>, respectively. These binding affinities were corroborated by the observed inhibition zone diameters. Furthermore, fluorescence microscope revealed distinct imaging patterns between Gram-positive and Gram-negative bacteria, as well as pathogenic yeast (fungi). CMC@Ca-N–CDs emitted blue light when exposed to <i>Escherichia coli</i> and <i>Candida albicans</i> (i.e., CMC@Ca-N–CDs/<i>Escherichia coli</i> and <i>Candida albicans</i>), whereas it emitted bright-red light when exposed to <i>Staphylococcus aureus</i> (i.e., CMC@Ca-N–CDs/<i>Staphylococcus aureus</i>). This disparity in the fluorescence-emitted colors is due to the difference in the cell wall of these microorganisms. Additionally, DFT calculations were conducted to substantiate the robust chemical interactions between CMC, Ca<sup>2+</sup>, and N–CDs.https://www.mdpi.com/2310-2861/10/11/686microwave carboxymethyl cellulosebiosensor fluorescencebacterial detectionfungal detectionantibacterial/antifungal activitynitrogen doped carbon dots |
| spellingShingle | Hebat-Allah S. Tohamy Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation Gels microwave carboxymethyl cellulose biosensor fluorescence bacterial detection fungal detection antibacterial/antifungal activity nitrogen doped carbon dots |
| title | Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation |
| title_full | Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation |
| title_fullStr | Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation |
| title_full_unstemmed | Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation |
| title_short | Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation |
| title_sort | novel speedy and eco friendly carboxymethyl cellulose nitrogen doped carbon dots biosensors with dft calculations molecular docking and experimental validation |
| topic | microwave carboxymethyl cellulose biosensor fluorescence bacterial detection fungal detection antibacterial/antifungal activity nitrogen doped carbon dots |
| url | https://www.mdpi.com/2310-2861/10/11/686 |
| work_keys_str_mv | AT hebatallahstohamy novelspeedyandecofriendlycarboxymethylcellulosenitrogendopedcarbondotsbiosensorswithdftcalculationsmoleculardockingandexperimentalvalidation |