Enhanced Adsorption and Evaluation of Tetracycline Removal in an Aquatic System by Modified Silica Nanotubes.

In the present study, a nanocomposite adsorbent based on mesoporous silica nanotubes (MSNTs) loaded with 3-aminopropyltriethoxysilane (3-APTES@MSNTs) was synthesized. The nanocomposite was employed as an effective adsorbent for the adsorption of tetracycline (TC) antibiotics from aqueous media. It has an 848.80 mg/g maximal TC adsorption capability. The structure and properties of 3-APTES@MSNT nanoadsorbent were detected by TEM, XRD, SEM, FTIR, and N2 adsorption-desorption isotherms. The later analysis suggested that the 3-APTES@MSNT nanoadsorbent has abundant surface functional groups, effective pore size distribution, a larger pore volume, and a relatively higher surface area. Furthermore, the influence of key adsorption parameters, including ambient temperature, ionic strength, initial TC concentration, contact time, initial pH, coexisting ions, and adsorbent dosage, had also been investigated. The 3-APTES@MSNT nanoadsorbent's ability to adsorb the TC molecules was found to be more compatible with Langmuir isothermal and pseudo-second-order kinetic models. Moreover, research on temperature profiles pointed to the process' endothermic character. In combination with the characterization findings, it was logically concluded that the 3-APTES@MSNT nanoadsorbent's primary adsorption processes involved interaction, electrostatic interaction, hydrogen bonding interaction, and the pore-fling effect. The synthesized 3-APTES@MSNT nanoadsorbent has an interestingly high recyclability of >84.6 percent up to the fifth cycle. The 3-APTES@MSNT nanoadsorbent, therefore, showed promise for TC removal and environmental cleanup.

Synthesis and Molecular Docking of New 1,2,3-triazole Carbohydrates with COVID-19 Proteins.

AIMS: We have established this paper to recommend a novel way for the preparation of carbohydrates encompassing a 1,2,3-triazole motif that was prepared using an efficient click chemistry synthesis. BACKGROUND: The SARS-CoV-2 coronavirus epidemic continues to spread at a fast rate worldwide. The main protease (Mpro) is useful target for anti-COVID-19 agents. Triazoles are frequently found in many bioactive products, such as coronavirus inhibitors. OBJECTIVE: Click reactions are facilitated via the activation of copper nanoparticles, different substrates have been tested using this adopted procedure given in all cases, in high yields and purity. Other interesting comparative docking analyses will be the focus of this article. Calculations of quantitative structure-activity relationships will be studied. METHODS: Copper nanoparticles were produced by the reaction of cupric acetate monohydrate with oleylamine and oleic acid. To a solution, 5-(azidomethyl)-2,2,7,7-tetramethyltetrahydro-5Hbis([ 1,3]dioxolo)[4,5-b:4',5'-d]pyran 2 (200 mg, 0.72 mmol, 1 eq.) in toluene (15 mL) was added into a mixture of N-(prop-2-yn-1-yl)benzamide derivatives 1a-d (1.5 eq.) and copper nanoparticles (0.57 mg, 0.036 mmol, 0.05 eq.). RESULTS: A novel series of 1,2,3-triazole carbohydrate skeletons were modeled and efficiently synthesized. Based on the observations, virtual screening using molecular docking was performed to identify novel compounds that can bind with the protein structures of COVID-19 (PDB ID: 6LU7 and 6W41). We believed that the 1,2,3-triazole carbohydrate derivatives could aid in COVID-19 drug discovery. CONCLUSION: The formations of targeted triazoles were confirmed by different spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, and CHN analyses). The docking scores of the newly synthesized triazole are attributed to the presence of hydrogen bonds together with many interactions between the ligands and the active amino acid residue of the receptor. The comparison of the interactions of the drugs, remdesivir and triazole, in the largest pocket of 6W41 and 6LU7 is also presented.

Phenylboronic Acid-Grafted Chitosan Nanocapsules for Effective Delivery and Controllable Release of Natural Antioxidants: Olive Oil and Hydroxytyrosol.

Olives and virgin olive oil (VOO) are a staple of Mediterranean diets and are rich in several beneficial phenolic compounds, including hydroxytyrosol (HT). Therefore, VOO was extracted from Koroneiki olive fruits, and its volatile as well as phenolic components were identified. Meanwhile, in order to upgrade the pharmaceutical capabilities of VOO and HT, a new conjugate phenylboronic acid-chitosan nanoparticles (PBA-CSNPs, NF-1) was fabricated and applied as nanocapsules for implanting high loading and efficient delivery of VOO and HT nanoformulations (NF-2 and NF-3). Due to the H-bonding interactions and boronate ester formation between the hydroxyl groups of the phenolic content of VOO or HT and the PBA groups in the nanocapsules (NF-1), VOO and HT were successfully loaded into the PBA-CSNPs nanocapsules with high loading contents and encapsulation efficacies. The NF-2 and NF-3 nanoformulations demonstrated physicochemical stability, as revealed by their respective zeta potential values, and pH-triggered drug release characteristics. The in vitro studies demonstrated that the nascent nanocapsules were almost completely nontoxic to both healthy and cancer cells, whereas VOO-loaded (NF-2) and HT-loaded nanocapsules (NF-3) showed efficient anti-breast cancer efficiencies. In addition, the antimicrobial and antioxidant potentials of VOO and HT were significantly improved after nanoencapsulation.

Broad-band luminescence involving fluconazole antifungal drug in a lead-free bismuth iodide perovskite: Combined experimental and computational insights.

The synthesis and characterization of a lead-free perovskite-type material, (C13H14N6F2O)2 Bi2I10 is reported. It exhibits a zero-dimensional (0D) Bi2I104- octahedral unit, surrounded by a flexible tripodal antifungal ligand (H2Fluconazole)2+. The several intermolecular interactions of the independent cation and the bismuth iodide octahedra were tested via the Hirshfeld surface analysis. The detailed interpretation of the vibrational modes was carried out. The band gap (Eg) of 2.10 eV agrees with the theoretical values. Upon photoexcitation, the crystals exhibit a broadband green emission peaked at 534 nm, which originates from electronic transitions within the inorganic cluster [Bi2I10]4-. The theoretical calculations were carried out using DFT and TD-DFT methods to appraise the molecular geometry, vibrational spectra, electronic absorption spectra, frontier molecular orbitals (FOMs) and global reactivity descriptors. Calculations reveal that the energy gap (Eg) and other chemical reactivity descriptors are primarily linked to the inorganic anion and the triazolium rings (A and B) of the organic cation reflecting their importance in the activity and the antioxidant ability of the molecule.