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Molecular Docking and Green Synthesis of Bioinorganic TiO₂ Nanoparticles against E.coli and S.aureus.

ABSTRACT: This study used a simple solution evaporation approach to make a bioinorganic titanium dioxide (Bi-TiO₂) photocatalyst for dye contaminant degradation. A variety of techniques, including X-ray diffraction (XRD), Fourier-transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM) coupled with energy dispersive X-ray analysis (EDAX), and differential reflectance spectroscopy, had been employed to classify the structural and optical properties of the prepared bioinorganic photocatalyst (UV-DRS). Using simulated solar irradiation, the photocatalytic activity of the produced Bi-TiO₂ nanoparticles was examined by detecting the degradation of a solution of methylene blue (MB) as a model dye molecule. The developed Bi-TiO₂ photocatalyst demonstrates superior photocatalytic action than commercially available powder TiO₂, according to photo-degradation experiments. E.coli and S.aureus bacterial strains were employed to assess the antibacterial activity of Bi-TiO₂ nanoparticles. The most active molecules that gain antibacterial activity were examined in isolated or extracted components from the tulsi plant. The chosen compounds were docked with thymidylate kinase (TMPK), a potential therapeutic goal for the preparation of novel antibacterial drugs with the PDB ID of 4QGG. Five compounds, namely rosmarinic acid, vicenin-2, orientin, vitexin, and isoorientin, out of the 27 chosen compounds, showed a higher docking score and may aid in boosting antibacterial activity. The synthesized Bi-TiO₂ nanoparticles produced antibacterial activity that was effective against Gram-positive bacteria. The nanomaterials that have been synthesized have a lot of potential in wastewater treatment and biomedical management technologies.

SUBMITTER: Al-Serwi RH

PROVIDER: S-EPMC9588338 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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Molecular Docking and Green Synthesis of Bioinorganic TiO2 Nanoparticles against E.coli and S.aureus.

Al-Serwi Rasha Hamed RH El-Sherbiny Mohamed M Kumar T V Ajay TVA Qasim Abdulmalik Abdulghani AA Khattar Thekra T Alghazwani Yahia Y Alqahtani Ali A Krishnaraju Venkatesan V Muthu Mohamed Jamal Moideen JM Sundramurthy Venkatesa Prabhu VP

Bioinorganic chemistry and applications 20221015

This study used a simple solution evaporation approach to make a bioinorganic titanium dioxide (Bi-TiO2) photocatalyst for dye contaminant degradation. A variety of techniques, including X-ray diffraction (XRD), Fourier-transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM) coupled with energy dispersive X-ray analysis (EDAX), and differential reflectance spectroscopy, had been employed to classify the structural and optical properties of the prepare ...[more]

PMID: 36285040

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Project description:Titanium dioxide (TiO2) nanoparticles were synthesized via a novel eco-friendly green chemistry approach using marine natural extracts of two red algae (Bostrychia tenella and Laurencia obtusa), a green alga (Halimeda tuna), and a brown alga (Sargassum filipendula) along with a marine sponge sample identified as Carteriospongia foliascens. X-ray diffraction (XRD), scanning electron microscope (SEM), UV-Vis, X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and Fourier-transform infrared spectroscopy (FTIR) were employed to characterize the crystal structure, surface morphology, and optical properties of the synthesized nanoparticles. Each of the as-synthesized marine extract based TiO2 nanoparticles was individually incorporated as an antifouling agent to form a newly fabricated marine paint formulation. The newly prepared formulations were applied on unprimed steel panels. A comparative study with a commercial antifouling paint (Sipes Transocean Coatings Optima) was carried out. After 108 days of the coated steel panels' immersion in the Eastern Harbour seawater of Alexandria-Egypt, the prepared paints using B. tenella and C. foliascens extracts demonstrated an excellent antifouling performance toward fouling organisms by inhibiting their settlement and controlling their adhesion onto the immersed panels. In contrast, heavy fouling with barnacles was observed on the surface of the coated panel with the commercial paint. The physicochemical parameters of the seawater surrounding the immersed coated panels were estimated to investigate the influence of the fabricated paint formulations. Interestingly, no effects of the immersed coated panels on the physicochemical characteristics of the surrounding seawater were observed. Based on the obtained results and a comparison with commercially available antifouling products, the marine extract based TiO2 nanoparticle preparations of B. tenella and C. foliascens are promising candidates for eco-friendly antifouling agents. Based on the obtained results and a comparison with commercially available antifouling products, the marine extract based TiO2 nanoparticle preparations of B. tenella and C. foliascens are promising candidates for eco-friendly antifouling agents, which could be attributed to the small crystallite sizes of 22.86 and 8.3 nm, respectively, in addition to the incorporation of carbon in the crystal structure of the nanoparticles.

Project description:Copper-doped TiO2 was prepared with a sol-gel chemical method. Various concentrations (3, 6, and 9 wt%) of Cu dopant were employed. Several techniques were implemented to assess the structural, optical, morphological and chemical properties of the synthesized samples. Evaluation of elemental composition using SEM-EDS and XRF techniques showed the presence of dopant element in the prepared samples. XRD analysis confirmed the presence of anatase (TiO2) phase with interstitial doping. Incorporation of dopant was observed to enhance the crystallinity and increase the crystallite size of the synthesized products. SAED profiles revealed a high degree of crystallinity in the prepared specimens, which was also evident in the XRD spectra. Optical properties studied using UV-vis spectroscopy depicted a shift of the maximum absorption to the visible region (redshift) that signified a reduction in the band gap energy of Cu-doped TiO2 samples. Examination of morphological features with scanning and high-resolution transmission electron microscopes revealed the formation of spherical nanoparticles with a tendency to agglomerate with increasing dopant concentration. Molecular vibrations and the formation of Ti-O-Ti bonds were revealed through FTIR spectra. PL spectroscopy recorded the trapping efficiency and migration of charge carriers, which exhibited electron-hole recombination behavior. Doped nanostructures showed enhanced bactericidal performance and synergism against S. aureus and E. coli. In summary, Cu-doped TiO2 nanostructures were observed to impede bacteria effectively, which is deemed beneficial in overcoming ailments caused by pathogens such as microbial etiologies. Furthermore, molecular docking analysis was conducted to study the interaction of Cu-doped TiO2 nanoparticles with multiple proteins namely β-lactamase (binding score: -4.91 kcal mol-1), ddlB (binding score: -5.67 kcal mol-1) and FabI (binding score: -6.13 kcal mol-1) as possible targets with active site residues. Dye degradation/reduction of control and Cu-doped samples were studied through absorption spectroscopy. The obtained outcomes of the performed experiment indicated that the photocatalytic activity of Cu-TiO2 enhanced with increasing dopant concentration, which is thought to be due to a decreased rate of electron-hole pair recombination. Consequently, it is suggested that Cu-TiO2 can be exploited as an effective candidate for antibacterial and dye degradation applications.

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Dataset Information

Molecular Docking and Green Synthesis of Bioinorganic TiO₂ Nanoparticles against E.coli and S.aureus.

Publications

Molecular Docking and Green Synthesis of Bioinorganic TiO<sub>2</sub> Nanoparticles against <i>E.coli</i> and <i>S.aureus</i>.

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