scholarly journals Iron-Zinc Co-Doped Titania Nanocomposite: Photocatalytic and Photobiocidal Potential in Combination with Molecular Docking Studies

Catalysts ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1112
Author(s):  
Nadia Riaz ◽  
Debra Adelina Chia Siew Fen ◽  
Muhammad Saqib Khan ◽  
Sadia Naz ◽  
Rizwana Sarwar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Reaction Time ◽  
Visible Light ◽  
Oxygen Demand ◽  
Docking Simulation ◽  
Docking Studies ◽  
E Coli ◽  
Doped Titania ◽  
Inhibition Studies ◽  
Co Doped

In the current research study, iron-zinc co-doped TiO2 was reported as an energy efficient material for the degradation of DIPA and inactivation of E. coli and S. aureus under visible light irradiation. In addition, molecular docking simulation was performed to provide further insight into possible targets for inhibiting bacterial development. The synthesized nanocomposites were screened and optimized for different synthesis and reaction parameters. The physicochemical properties of the synthesized nanocomposites were evaluated through different characterization techniques. The wet impregnation (WI) approach was among the most successful methods for the synthesis of Fe-Zn-TiO2 nanocomposite (NC) utilizing anatase titanium. Moreover, 66.5% (60 min reaction time) and 100% (190 min reaction time) chemical oxygen demand (COD) removal was obtained through optimized NC, i.e., 0.1Fe-0.4Zn metal composition and 300 °C calcination temperature. The energy consumption for the best NC was 457.40 KW h m−3. Moreover, 0.1Fe-0.4Zn-TiO2-300 was more efficient against S. aureus compared to E. coli with 100% reduction in 90 min of visible light irradiations. Furthermore, 0.1Fe-0.4Zn-TiO2-300 NC showed that the binding score for best docked conformation was −5.72 kcal mol−1 against β-lactamase from E. coli and −3.46 kcal mol−1 from S. aureus. The studies suggested the Fe-Zn in combination with TiO2 to be a possible inhibitor of β-lactamase that can be further tested in enzyme inhibition studies.

scholarly journals Synthesis and Human Carbonic Anhydrase I, II, IX, and XII Inhibition Studies of Sulphonamides Incorporating Mono-, Bi- and Tricyclic Imide Moieties

2021 ◽  
Vol 14 (7) ◽  
pp. 693
Author(s):  
Kalyan K. Sethi ◽  
KM Abha Mishra ◽  
Saurabh M. Verma ◽  
Daniela Vullo ◽  
Fabrizio Carta ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Carbonic Anhydrase ◽  
Docking Studies ◽  
Carbonic Anhydrases ◽  
Molecular Docking Studies ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Carbonic Anhydrase I ◽  
Human Carbonic Anhydrase ◽  
Inhibition Studies

New derivatives were synthesised by reaction of amino-containing aromatic sulphonamides with mono-, bi-, and tricyclic anhydrides. These sulphonamides were investigated as human carbonic anhydrases (hCAs, EC 4.2.1.1) I, II, IX, and XII inhibitors. hCA I was inhibited with inhibition constants (Kis) ranging from 49 to >10,000 nM. The physiologically dominant hCA II was significantly inhibited by most of the sulphonamide with the Kis ranging between 2.4 and 4515 nM. hCA IX and hCA XII were inhibited by these sulphonamides in the range of 9.7 to 7766 nM and 14 to 316 nM, respectively. The structure–activity relationships (SAR) are rationalised with the help of molecular docking studies.

Design, Molecular docking, Synthesis and Biological evaluation of 5, 7 dimethyl pyrido(2, 3-d)pyrimidin-4-one and 4,5 dihydro pyrazolo (3, 4-d) pyrimidines for cytotoxic activity

2021 ◽  
pp. 3029-3038
Author(s):  
M. Sathish Kumar ◽  
M. Vijey Aanandhi
Keyword(s):  
Molecular Docking ◽  
Docking Simulation ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Hep G2 ◽  
Molecular Docking Simulation ◽  
Hela Cell Lines ◽  
Benzene Diazonium ◽  
Synthesis And Biological Evaluation ◽  
Mcf 7

The fused pyrimidine derivatives are potent tyrosine kinase and thymidylate synthase inhibitors. The compound 3-(4-sulphonyl amino)-2-methyl thio-6-phenyl azo-5, 7-dimethyl pyrido(2,3-d)pyrimidin-4-one was synthesized from Ethyl 2-amino-4,6-dimethylpyridine-3-carboxylate, benzene diazonium chloride, benzene sulphonyl amino isothiocyanate in subsequent reactions. 1-(1, 3-benzothiazol-2-yl)-3-methyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidines were synthesized from 1, 3-benzothiazole, 2-thiol, Hydrazine Hydrate, 2-hydrazinyl-1, 3-benzothiazole and aldehydes in subsequent reactions. Twenty-five derivatives pyrimidine scaffolds were designed and performed molecular docking studies for the ability to inhibit the target protein using molecular docking simulation, selective compounds were synthesized and characterized by spectral methods. All the synthesized compounds evaluated for their antioxidant activity and MTT assay exhibited compounds 13c, 13e and 14d can be potential anticancer candidates against MCF-7, Hep G2 and Hela cell lines respectively. Based on all the studies conclude that good agreement was observed between the top-ranked docking scores and top experimental inhibitors when compared with standards ascorbic acid and imatinib. Hence, the compounds could be considered as new anticancer hits for further lead optimization.

Photo-catalytic destruction of acetaldehyde using cobalt, copper co-doped titania dioxide nanoparticles beneath Visible light

2019 ◽  
Vol 10 (3) ◽  
pp. 931-939 ◽  
Author(s):  
Reda M. Mohamed ◽  
Delft. W. Bahnemann ◽  
Amal S. Basaleh ◽  
Razan H. Qadah
Keyword(s):  
Visible Light ◽  
Catalytic Destruction ◽  
Doped Titania ◽  
Co Doped ◽  
Cobalt Copper

The Photocatalytic Properties of Fe3+ and N Co-Doped TiO2 Micro/Nanofiber Film for Dye Waste Water Decomposition

2011 ◽  
Vol 356-360 ◽  
pp. 853-856 ◽  
Author(s):  
Qiao Zhen Yu ◽  
Xiang Jun Jin ◽  
Shao Yang Li ◽  
Lei Wang ◽  
Kun Long Liang
Keyword(s):  
Waste Water ◽  
Visible Light ◽  
Light Absorption ◽  
Oxygen Demand ◽  
Photocatalytic Efficiency ◽  
Energy Dispersion Spectroscopy ◽  
Visible Light Absorption ◽  
X Ray ◽  
Nano Fiber ◽  
Co Doped

To obtain a TiO2photocatalyst with high photocatalytic efficiency under visible irradiation and good reusability, the Fe3+and N co-doped TiO2micro/nano fiber films were fabricated by electrospinning and calcinations. The morphologies and structures of the resulting samples were analyzed by scanning electron microscopy (SEM), x-ray diffraction and x-ray energy dispersion spectroscopy (EDS). The absorbance and chemical oxygen demand (COD) were characterized respectively by UV–visible spectrophotometer and COD Rapid Tester. The results show that the Fe3+and N co-doped TiO2micro/nano fiber had a multi-porous structure with an average diameter of about 45 to 506 nm. The crystalinity degrees, visible light absorption of these films were affected by the dosage of Fe3+and N co-doping (DFN). Moreover, these films exhibited high photocatalytic activity for the degradation of dye waste water under sunlight and it was related to DFN. As DFN was 0.5 %, it has highest crystalinity degree, largest visible light absorption and highest photocatalytic efficiency on dye waste water. The decolor rate of the dye waste water was as high as 67.6 % and its COD decreased from 2800±200 to 236.40 ± 15.61, when the photocatalytic time was only 3 h.

A visible light mediated synergistic catalyst for effective inactivation of E. coli and degradation of azo dye Direct Red-22 with mechanism investigation

RSC Advances ◽  
2016 ◽  
Vol 6 (79) ◽  
pp. 75724-75735 ◽  
Author(s):  
Saraschandra Naraginti ◽  
Yi Li ◽  
Yunbo Wu
Keyword(s):  
Visible Light ◽  
Azo Dye ◽  
E Coli ◽  
First Time ◽  
Inactivation Of Bacteria ◽  
Co Doped ◽  
Degradation Of Azo Dye

Novel zirconium and silver co-doped TiO2 nanoparticles were fabricated and utilized as effective multifunctional visible light photocatalysts for inactivation of bacteria (E. coli) as well as degradation of azo dye (Direct Red-22) for the first time.

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