Chitosan/starch-doped MnO2 nanocomposite served as dye degradation, bacterial activity, and insilico molecular docking study

Ikram, Muhammad; Chaudhary, Kainat; Shahzadi, Anum; Haider, Ali; Shahzadi, Iram; Ul‐Hamid, Anwar; Abid, Namra; Haider, Junaid; Nabgan, Walid; Butt, Arif Nazir

doi:10.1016/j.mtnano.2022.100271

Cited by 22 publications

(15 citation statements)

References 73 publications

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“…Similar to our earlier study, SYBYL-X 2.0 was employed to create 3D structures of the compounds and analyze nanoparticle binding affinities using active site residues of the chosen proteins. 45,46 3…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Molybdenum-doped iron oxide nanostructures synthesized via a chemical co-precipitation route for efficient dye degradation and antimicrobial performance: in silico molecular docking studies

et al. 2022

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Section: Molecular Docking Studiesmentioning

confidence: 99%

Molybdenum-doped iron oxide nanostructures synthesized via a chemical co-precipitation route for efficient dye degradation and antimicrobial performance: in silico molecular docking studies

et al. 2022

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“…The potential involvement of nanostructures as bactericidal agents has widely been documented; yet, the reason for their efficacy remains a mystery. The disruption of many cellular processes by antagonizing enzyme targets is regarded as a viable technique for discovering novel antibacterial drugs. , In the case of FabI E. coli , both CS-doped La 2 O 3 and CS- and CDs-doped La 2 O 3 exhibited excellent binding scores of 4.76 and 5.50, respectively. Nine H-bonds, namely, Gly13, Ser19, Ile20, Ser91, Ile92, Gly93, Tyr156, Pro191, and Ile192, were the primary contributors to the formation of the docked complex in CS-doped La 2 O 3 nanocomposites (Figure a,b).…”

Section: Resultsmentioning

confidence: 99%

Efficient Dye Degradation and Antibacterial Activity of Carbon Dots/Chitosan-Doped La₂O₃ Nanorods: In Silico Molecular Docking Analysis

et al. 2023

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This work demonstrates the degradation of toxic RhB (rhodamine B) dye from polluted water in various pH environments. It assesses the antibacterial action of CDs (carbon dots)/CS (chitosan)-doped La 2 O 3 (lanthanum oxide) NRs (nanorods). CS and CDs have been introduced as dopants to modify the characteristics of La 2 O 3 to achieve efficient outcomes. The influence of doping on the structural, morphological, optical, and elemental properties of synthesized La 2 O 3 NRs was investigated through a number of analytical techniques. The structural analysis of XRD revealed a hexagonal phase. The rod-like structure of pure La 2 O 3 and reduction in the size of NRs upon doping were exhibited by TEM micrographs. From UV−vis spectroscopy, increased absorption upon doping and introduction of redshift that led to reduced bandgap energy were observed. The FTIR spectra indicate the presence of functional groups of pure and integrated samples. The catalytic activity of specimens in basic medium toward dye showed excellent results (94.57%). The inhibition zone of diameter 4.15 mm was evaluated by 6 mL of CDs/ CS-doped La 2 O 3 NRs against Escherichia coli once the surface area increased by dopants. In silico experiments were performed for enoyl-[acyl-carrier-protein] reductase (FabI) and DNA gyrase enzymes to assess the potency of CS-doped La 2 O 3 and CDs/CSdoped La 2 O 3 as their inhibitors and to justify their possible mechanism of action.

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“…The docking investigation was carried out utilizing SYBYL-X 2.0 software. Comparable to our previous research, SYBYL-X 2.0 was exploited to generate three-dimensional compound structures and assess nanoparticle binding affinities with active site residues of selected proteins. , …”

Section: Experimental Methodsmentioning

confidence: 99%

La-Doped CeO₂ Quantum Dots: Novel Dye Degrader, Antibacterial Activity, and In Silico Molecular Docking Analysis

et al. 2023

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The current work demonstrates a novel synthesis of different concentrations of La-doped (2, 4, and 6 wt %) CeO 2 quantum dots (QDs) using a hydrothermal approach. This research aimed to examine the dye degradation efficiency, antibacterial activity, and in silico molecular docking analysis of La-doped CeO 2 QDs. The structure, elemental composition, optical properties, d-spacing, and morphological features of QDs were examined using various methods. XRD spectra exhibited the cubic structure of CeO 2 , and the crystallinity was suppressed upon La doping. TEM revealed the formation of cubic-shaped QDs of CeO 2 , and the incorporation of La decreased agglomeration. UV−vis absorption spectra showed a red shift upon La doping, assigned to a decrease in band gap energy. 6% La-doped CeO 2 showed significant antibacterial activity against Escherichia coli at higher concentrations in comparison to ciprofloxacin. La-CeO 2 was proposed as a putative inhibitor of β-lactamase E. coli and DNA gyrase E. coli relying on the outcomes of a molecular docking analysis that was in improved accord with in vitro bactericidal activity. Moreover, the prepared QDs exhibited a remarkable photocatalytic degradation of methylene blue in a basic medium.

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Chitosan/starch-doped MnO2 nanocomposite served as dye degradation, bacterial activity, and insilico molecular docking study

Cited by 22 publications

References 73 publications

Molybdenum-doped iron oxide nanostructures synthesized via a chemical co-precipitation route for efficient dye degradation and antimicrobial performance: in silico molecular docking studies

Molybdenum-doped iron oxide nanostructures synthesized via a chemical co-precipitation route for efficient dye degradation and antimicrobial performance: in silico molecular docking studies

Efficient Dye Degradation and Antibacterial Activity of Carbon Dots/Chitosan-Doped La₂O₃ Nanorods: In Silico Molecular Docking Analysis

La-Doped CeO₂ Quantum Dots: Novel Dye Degrader, Antibacterial Activity, and In Silico Molecular Docking Analysis

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Chitosan/starch-doped MnO2 nanocomposite served as dye degradation, bacterial activity, and insilico molecular docking study

Cited by 22 publications

References 73 publications

Molybdenum-doped iron oxide nanostructures synthesized via a chemical co-precipitation route for efficient dye degradation and antimicrobial performance: in silico molecular docking studies

Molybdenum-doped iron oxide nanostructures synthesized via a chemical co-precipitation route for efficient dye degradation and antimicrobial performance: in silico molecular docking studies

Efficient Dye Degradation and Antibacterial Activity of Carbon Dots/Chitosan-Doped La2O3 Nanorods: In Silico Molecular Docking Analysis

La-Doped CeO2 Quantum Dots: Novel Dye Degrader, Antibacterial Activity, and In Silico Molecular Docking Analysis

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Efficient Dye Degradation and Antibacterial Activity of Carbon Dots/Chitosan-Doped La₂O₃ Nanorods: In Silico Molecular Docking Analysis

La-Doped CeO₂ Quantum Dots: Novel Dye Degrader, Antibacterial Activity, and In Silico Molecular Docking Analysis