Photodegradation of organic water pollutants under visible light using anatase F, N co-doped TiO2/SiO2 nanocomposite: Semi-pilot plant experiment and density functional theory calculations.

Visible-light driven photocatalysts are of great importance in wastewater treatment. In this work, fluorine and nitrogen co-doped titanium dioxide/silica nanocomposite (F-N-TiO2/SiO2) was synthetized using a sol-gel approach. The as-developed nanocomposite was well characterized using different techniques. In particular, an anatase structure with high surface area (345.69 m2/g) and a band gap of 2.97 eV were observed for the as-synthesized nanocomposite, which makes it a potential candidate for photocatalytic applications under visible light. A systematic density functional theory calculation was performed to get more insight into the effect of dopant atoms on the band gap of TiO2 nanoparticles. To enhance the reusability of the photocatalyst in semi-pilot scale, the as-developed nanocomposite was immobilized onto the glass beads by coupling dip-coating and heat attachment methods. A semi-pilot scale custom-designed fixed-bed photoreactor was used to evaluate the photocatalytic performance of the as-developed nanocomposite under both visible and solar irradiations. A mixture of three azo dyes (i.e., basic red 29, basic blue 41 and basic yellow 51) was used as the model industrial wastewater. The analysis of the wastewater showed that the complete removal of the pollutants under visible light and sunlight can occurred at pH of 3 and flow rate of 280 mL/min. The durability results demonstrated the successful degradation of the pollutants for five cycles. The results of this study show how careful controlling the operational parameters as well as using a highly photocatalytic nanomaterial can lead to successful decontamination of organic water pollutants. This approach might open up new windows to the future applications of photocatalytic nanomaterials for wastewater treatment.

Multi-stage screening to predict the specific anticancer activity of Ni(II) mixed-ligand complex on gastric cancer cells; biological activity, FTIR spectrum, DNA binding behavior and simulation studies.

The anticancer activity of a transition metal complex with [Ni(L1)2L2]H2O (where L1 and L2 were acetylacetonato (acac) and 2-aminopyridine (2-ampy), respectively) was evaluated in MKN45 cell line. Methyl thiazolyl tetrazolium (MTT) assay was performed to assess the antitumor capacity of the Ni(II) complex against gastric cancer cell line MKN45. The complexexhibited high in vitro antitumor activity against MKN45 cells with IC50values of 1.99 µM in 48 hrs. The alterations in the structure of cellular biomolecules (proteins, lipids, carbohydrates, and especially DNA) by the Ni(II) complex were confirmed by bio spectroscopic studies. Fourier Transformed Infrared (FTIR) spectroscopy analysis revealed significant differences between untreated and treated MKN45 cell line in the region of glycogen, nucleic acid, amide I and amide II bands (1000, 1100, ~1650, and ~1577 cm-1). The absorption bands 1150 cm-1 and 1020-1025 cm-1 can be assigned to the CO bond of glycogen and other carbohydrates and are significantly overlapped by DNA. The interaction of calf thymus (CT) DNA with Ni(II) complex was explored using absorption spectral method. The UV-visible studies demonstrated that this complex was able to bind with DNA via groove, non-covalent, and electrostatic interactions, and binding constant (Kb) was found to be 3 * 104. Docking simulation and Non Covalent Interaction (NCI) topological analysis were conducted to provide insights into the nature of DNA/complex interactions. The binding affinity and binding stability of complex was validated by 400-ns MD simulations.

Identification of new potential cyclooxygenase-2 inhibitors: insight from high throughput virtual screening of 18 million compounds combined with molecular dynamic simulation and quantum mechanics.

The cyclooxygenase isoenzymes (COX-1 and COX-2) have a critical role in inflammation, fever, and pain. In contrary to COX-1, COX-2 is specifically expressed in inflamed tissues. Because of the subtle difference between both enzyme active sites, targeting COX-2 represents an efficient strategy for the development of novel inhibitors against inflammation with fewer side effects. In order to identify potential inhibitors of COX-2, more than 18,000,000 small molecules were retrieved from the ZINC database and virtually screened against it with a gradual increase in the precision through combined multistep docking. The results were sorted according to the rank-by-rank, induced-fit docking, and MM-GBSA evaluation. Subsequently from the final hit list, two top hits along with an approved selective inhibitor (celecoxib) were further investigated by the molecular dynamics (MD) simulations. The results were indicated that ZINC16934653 and ZINC40484701 demonstrate the highest affinity for the COX-2 binding pocket. Both ligands were bound to the important active-site residues, which are necessary for the correct orientation of inhibitors inside the binding cavity. Their binding free energies were comparable to celecoxib. 100 ns MD simulation is revealed that ZINC40484701 is more preferred in comparison with ZINC16934653 and celecoxib. In addition, non-covalent interactions between the compounds and key residues located in 6 Å distance from the COX-2 binding site show similar patterns of bonding by the reduced density gradient and the independent gradient model. Therefore, ZINC40484701 can be a potential candidate for further in vitro and in vivo analysis after lead-optimization efforts.Communicated by Ramaswamy H. Sarma.

Carboxymethyl cellulose improved adsorption capacity of polypyrrole/CMC composite nanoparticles for removal of reactive dyes: Experimental optimization and DFT calculation.

In this study, polypyrrole/carboxymethyl cellulose nanocomposite particles (PPy/CMC NPs) were synthesized and applied for removal of reactive red 56 (RR56)and reactive blue 160 (RB160) as highly toxic dyes. The amount of CMC was found significantly effective on the surface adsorption efficiency. Different optimization methods including the genetic programming, response surface methodology, and artificial neural network (ANN) were used to optimize the effect of different parameters including pH, adsorption time, initial dye concentration and adsorbent dose. The maximum adsorption of RR56 and RB160 were found under the following optimum conditions: pH of 4 and 5, adsorption time of 55 min and 52 min for RR56 and RB160, respectively, initial dye concentration of 100 mg/L and adsorbent dose of 0.09 g for both dyes. were obtained for RR56 and RB160, respectively. Also, the results indicated that ANN method could predict the experimental adsorption data with higher accuracy than other methods. The analysis of ANN results indicated that the adsorbent dose is the main factor in RR56 removal, followed by time, pH and initial concentration, respectively. However, initial concentration mostly determines the RB160 removal process. The isotherm data for both dyes followed the Langmuir isotherm model with a maximum adsorption capacity of 104.9 mg/g and 120.7 mg/g for RR56 and RB160, respectively. In addition, thermodynamic studies indicated the endothermic adsorption process for both studied dyes. Moreover, DFT calculations were carried out to obtain more insight into the interactions between the dyes and adsorbent. The results showed that the hydrogen bondings and Van der Waals interactions are dominant forces between the two studied dyes and PPy/CMC composite. Furthermore, the interaction energies calculated by DFT confirmed the experimental adsorption data, where PPy/CMC resulted in higher removal of both dyes compared to PPy. The developed nanocomposite showed considerable reusability up to 3 cylces of the batch adsorption process.

A pH-responsive citric-acid/α-cyclodextrin-functionalized Fe3O4 nanoparticles as a nanocarrier for quercetin: An experimental and DFT study.

Developing new nanocarriers and understanding the interactions between the drug and host molecules in the nanocarrier at the molecular level is of importance for future of nanomedicine. In this work, we synthesized and characterized a series of iron oxide nanoparticles (IONPs) functionalized with different organic molecules (citric acid, α-cyclodextrin, and citric acid/α-cyclodextrin composite). It was found that incorporation of citric acid into the α-cyclodextrin had negligible effect on the adsorption efficiency (<5%) of citric acid/α-cyclodextrin functionalized IONPs, while the isotherm adsorption data were well described by the Langmuir isotherm model (qmax = 2.92 mg/g at T = 25 °C and pH = 7). In addition, the developed nanocarrier showed pH-responsive behavior for releasing the quercetin molecules as drug model, where the Korsmeyer-Peppas model could describe the release profile with Fickian diffusion (n < 0.45 for at all pH and temperatures). Then, Density functional theory was applied to calculate the absolute binding energies (ΔEb) of the complexation of quercetin with different host molecules in the developed nanocarriers. The calculated energies are as follow: 1) quercetin and citric acid: ΔEb = -16.58 kcal/mol, 2) quercetin and α-cyclodextrin: ΔEb = -46.98 kcal/mol, and 3) quercetin and citric acid/α-cyclodextrin composite: ΔEb = -40.15 kcal/mol. It was found that quercetin tends to interact with all hosts via formation of hydrogen bonds and van der Waals interactions. Finally, the cytotoxicity of the as-developed nanocarriers was evaluated using MTT assay and both normal NIH-3T3 and cancereous HeLa cells. The cell viability results showed that the quercetin could be delivered effectively to the HeLa cells due to the acidic environment inside the cells with minimum effect on the viability of NIH-3T3 cells. These results might open a new window to design of stimuli-responsive nanocarriers for drug delivery applications.

Preparation, physicochemical properties, in vitro evaluation and release behavior of cephalexin-loaded niosomes.

In this study, optimized cephalexin-loaded niosomal formulations based on span 60 and tween 60 were prepared as a promising drug carrier system. The niosomal formulations were characterized using a series of techniques such as scanning electron microscopy, Fourier transformed infrared spectroscopy, dynamic light scattering, and zeta potential measurement. The size and drug encapsulation efficiency are determined by the type and composition of surfactant. The developed niosomal formulations showed great storage stability up to 30 days with low change in size and drug entrapment during the storage, making them potential candidates for real applications. Moreover, the prepared niosomes showed negligible cytotoxicity for HepG2 cells, measured by MTT assay. The antibacterial properties of cephalexin-loaded niosome were investigated using S. aureus and E. coli as gram-positive and gram-negative bacteria, respectively. The results showed that the encapsulation of antibiotic drug in niosomal formulation could enhance the antibacterial efficiency of the drug, where the minimum inhibitory concentration was droped from 8 µg/mL (cephalexin) to 4 µg/mL (cephalexin-loaded niosome) and from 4 µg/mL (cephalexin) to 1 µg/mL (cephalexin-loaded niosome) against E. coli and S. aureus, respectively. The findings of our study show that the improvement of cephalexin bioavailability and prolonged drug release profile could be obtained by niosomal formulation as a favorable antibiotic drug delivery system.

Spectroscopic studies of the interaction between alprazolam and apo-human serum transferrin as a drug carrier protein.

The interaction between apo-human serum transferrin (Apo-hTf) and alprazolam was investigated using various spectroscopic techniques. The drug quenched the fluorescence intensity of Apo-hTf and the mechanism behind the quenching was static. The thermodynamic parameters (ΔG, ΔH, and ΔS) that obtained from tryptophan fluorescence study revealed that the interactions between alprazolam and Apo-hTf were spontaneous. Collectively, hydrophobic interactions and hydrogen bonding most likely played major roles in Apo-hTf/alprazolam interactions. Also, the absorption spectra of Apo-hTf increased in the presence of increasing concentration of alprazolam, reflecting Apo-hTf structural alteration after drug's binding. The CD results demonstrated that the Apo-hTf/alprazolam interaction does not affect the protein secondary and tertiary structure significantly until the molar ratios (alprazolam/Apo-hTf) of 10, but the conformational changes become visible at higher molar ratios. The DSC results suggested that alprazolam stabilized the Apo-hTf at alprazolam/Apo-hTf molar ratio of 20. Based on the achieved results, this potentially therapeutic agent can significantly bind to Apo-hTf which also further confirmed by molecular docking study. This study on the interaction of the drug with Apo-hTf should be helpful for understanding the transportation and distribution of drugs in vivo, as well as the action mechanism and dynamics of a drug at the molecular level.