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. 2023 Sep 21;13(40):28008-28020.
doi: 10.1039/d3ra04741e. eCollection 2023 Sep 18.

Catalytic performance and antibacterial behaviour with molecular docking analysis of silver and polyacrylic acid doped graphene quantum dots

Tahreem Aziz  1 , Muhammad Imran  1 , Ali Haider  2 , Anum Shahzadi  3 , Muhammad Zain Ul Abidin  4 , Anwar Ul-Hamid  5 , Walid Nabgan  6 , Mohammed M Algaradah  7 , Ahmed M Fouda  8 , Muhammad Ikram  4
Affiliations

Catalytic performance and antibacterial behaviour with molecular docking analysis of silver and polyacrylic acid doped graphene quantum dots

Tahreem Aziz et al. RSC Adv. .

Abstract

In this research, a fixed concentration (3 wt%) of Ag/PAA and PAA/Ag doped graphene quantum dots (GQDs) were synthesized using the co-precipitation technique. A variety of characterization techniques were employed to synthesize samples to investigate their optical, morphological, structural, and compositional analyses, antimicrobial efficacy, and dye degradation potential with molecular docking analysis. GQDs have high solubility, narrow band gaps, and are suitable for electron acceptors and donors but show less adsorption and catalytic behavior. Incorporating polyacrylic acid (PAA) into GQDs increases the catalytic and antibacterial activities due to the carboxylic group (-COOH). Furthermore, introducing silver (Ag) increased the degradation of dye and microbes as it had a high surface-to-volume ratio. In addition, molecular docking studies were used to decipher the mechanism underlying the bactericidal action of silver and polyacrylic acid-doped graphene quantum dots and revealed inhibition of β-lactamase and DNA gyrase.

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Conflict of interest statement

The authors declare “no conflict of interest”.

Figures

Fig. 1
Fig. 1. Schematic synthesis of GQDs, Ag/PAA-GQDs and PAA/Ag-GQDs.
Fig. 2
Fig. 2. Schematic diagram of the catalysis mechanism of GQDs, Ag/PAA-GQDs, and PAA/Ag-GQDs.
Fig. 3
Fig. 3. (a) XRD patterns, (b) FTIR spectra, (c–e) SAED images of Ag/PAA-GQDs and PAA/Ag-GQDs.
Fig. 4
Fig. 4. (a) UV-visible spectra, (b) band gap energies of GQDs, Ag/PAA-GQDs, and PAA/Ag-GQDs.
Fig. 5
Fig. 5. TEM analysis of (a) GQDs, (b) Ag/PAA-GQDs, and (c) PAA/Ag-GQDs samples.
Fig. 6
Fig. 6. HR-TEM micrographs of synthesized (a) GQDs, (b) Ag/PAA-GQDs, and (c) PAA/Ag-GQDs.
Fig. 7
Fig. 7. EDS analysis of (a) GQDs (b) Ag/PAA-GQDs (c) PAA/Ag-GQDs.
Fig. 8
Fig. 8. EDS mapping of (a) GQDs (b) Ag/PAA-GQDs (c) PAA/Ag-GQDs.
Fig. 9
Fig. 9. Catalytic potential of GQDs, Ag/PAA-GQDs, and PAA/Ag-GQDs in (a) acidic, (b) basic, and (c) neutral media (d) catalysis recyclability studies.
Fig. 10
Fig. 10. Binding interaction pattern with active site residues of β-lactamase (a–c) and DNA gyrase (d–f) enzyme from E. coli where (a and d) represents binding pocket, (b and e) 3D structure and (c and f) 2D structure of NPs in the active site of selected proteins.
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