Interactions of Co(II)- and Zn(II)porphyrin of 5,10,15,20-tetrakis(1-methyl-4-pyridinio)porphyrin with DNA in Aqueous Solution and Their Antimicrobial Activities.

Antibiotics are frequently used to treat, prevent, or control bacterial infections, but in recent years, infections resistant to all known classes of conventional antibiotics have significantly grown. The development of novel, nontoxic, and nonincursive antimicrobial methods that work more quickly and efficiently than the present antibiotics is required to combat this growing public health issue. Here, Co(II) and Zn(II) derivatives of tetrakis(1-methylpyridinium-4yl)porphyrin [H2TMPyP]4+ as a tetra(ρ-toluenesulfonate) were synthesized and purified to investigate their interactions with DNA (pH 7.40, 25 °C) using UV-vis, fluorescence techniques, and antimicrobial activity. UV-vis results showed that [H2TMPyP]4+ had a high hypochromicity (∼64%) and a substantial bathochromic shift (Δλ, 14 nm), while [Co(II)TMPyP]4+ and [Zn(II)TMPyP]4+ showed little hypochromicity (∼37%) and a small bathochromic shift (Δλ, 3-6 nm). Results reveal that [H2TMPyP]4+ interacts with DNA via intercalation, while Co(II)- and [Zn(II)TMPyP]4+ interact with DNA via outside self-stacking. Fluorescence results also confirmed the interaction of [H2TMPyP]4+ and the metalloporphyrins with DNA. Results of the antimicrobial activity assay revealed that the metalloporphyrins showed inhibitory effects on Gram-positive and Gram-negative bacteria and fungi, but that neither the counterions nor [H2TMPyP]4+ exhibited any inhibitory effects. Mechanism of antimicrobial activities of metalloporphyrins are discussed.

Molecular modulation of interfaces in a Z-scheme van der Waals heterojunction for highly efficient photocatalytic CO2 reduction.

The construction of van der Waals (vdW) heterojunctions is a key approach for efficient and stable photocatalysts, attracting marvellous attention due to their capacity to enhance interfacial charge separation/transfer and offer reactive sites. However, when a vdW heterojunction is made through an ex-situ assembly, electron transmission faces notable obstacles at the components interface due to the substantial spacing and potential barrier. Herein, we present a novel strategy to address this challenge via wet chemistry by synthesizing a functionalized graphene-modulated Z-scheme vdW heterojunction of zinc phthalocyanine/tungsten trioxide (xZnPc/yG-WO3). The functionalized G-modulation forms an electron "bridge" across the ZnPc/WO3 interface to improve electron transfer, get rid of barriers, and ultimately facilitating the optimal transfer of excited photoelectrons from WO3 to ZnPc. The Zn2+ in ZnPc picks up these excited photoelectrons, turning CO2 into CO/CH4 (42/22 µmol.g-1.h-1) to deliver 17-times better efficiency than pure WO3. Therefore, the introduction of a molecular "bridge" as a means to establish an electron transfer conduit represents an innovative approach to fabricate efficient photocatalysts designed for the conversion of CO2 into valued yields.

Exploring the effectiveness of flavone derivatives for treating liver diseases: Utilizing DFT, molecular docking, and molecular dynamics techniques.

In exploring nature's potential in addressing liver-related conditions, this study investigates the therapeutic capabilities of flavonoids. Utilizing in silico methodologies, we focus on flavone and its analogs (1-14) to assess their therapeutic potential in treating liver diseases. Molecular change calculations using density functional theory (DFT) were conducted on these compounds, accompanied by an evaluation of each analog's physiochemical and biochemical properties. The study further assesses these flavonoids' binding effectiveness and locations through molecular docking studies against six target proteins associated with human cancer. Tropoflavin and taxifolin served as reference drugs. The structurally modified flavone analogs (1-14) displayed a broad range of binding affinities, ranging from -7.0 to -9.4 kcal mol⁻¹, surpassing the reference drugs. Notably, flavonoid (7) exhibited significantly higher binding affinities with proteins Nrf2 (PDB:1 × 2 J) and DCK (PDB:1 × 2 J) (-9.4 and -8.1 kcal mol⁻¹) compared to tropoflavin (-9.3 and -8.0 kcal mol⁻¹) and taxifolin (-9.4 and -7.1 kcal mol⁻¹), respectively. Molecular dynamics (MD) simulations revealed that the docked complexes had a root mean square deviation (RMSD) value ranging from 0.05 to 0.2 nm and a root mean square fluctuation (RMSF) value between 0.35 and 1.3 nm during perturbation. The study concludes that 5,7-dihydroxyflavone (7) shows substantial promise as a potential therapeutic agent for liver-related conditions. However, further validation through in vitro and in vivo studies is necessary. Key insights from this study include:•Screening of flavanols and their derivatives to determine pharmacological and bioactive properties using ADMET, molinspiration, and pass prediction analysis.•Docking of shortlisted flavone derivatives with proteins having essential functions.•Analysis of the best protein-flavonoid docked complexes using molecular dynamics simulation to determine the flavonoid's efficiency and stability within a system.

Batch adsorption study in liquid phase under agitation, rotation, and nanobubbles: comparisons in a multi-parametric study.

Concern for environmental protection has increased throughout the years from a global perspective. To date, the predominance of adsorption as treatment technique in environmental chemistry remains unchallenged. Moreover, the scientific attention for investigating nanobubbles due to their unique properties has turned the search for their application in environmental processes with special emphasis on water treatment. This study is aimed at investigating the effect of rotation on batch adsorption process using commercial activated carbon as adsorbent material, compared with the widely used method of agitation. As liquid medium, deionized water and deionized water enhanced with nanobubbles (of air) were used. The wastewater was simulated by dissolving a common dye as model pollutant, methylene blue, at concentration of 300 mg/L in the tested liquid. The results indicated that the utilization of nanobubbles resulted in an improvement on adsorption rate, compared to the corresponding values of deionized water solutions. These results may lead to promising applications in the future, since just 1 h of operation increases the water purification and thus provides a simply applied, cost-effective, and rapid alternative.

Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2-Cyano-3-phenylacrylate: In Silico Anticancer Evaluation.

In this study, microwave-assisted Knoevenagel condensation was used to produce two novel series of derivatives (1-6) from benzylidenemalononitrile and ethyl 2-cyano-3-phenylacrylate. The synthesized compounds were characterized using Fourier transform infrared (FT-IR) and 1H NMR spectroscopies. The pharmacodynamics, toxicity profiles, and biological activities of the compounds were evaluated through an in silico study using prediction of activity spectra for substances (PASS) and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) studies. According to the PASS prediction results, compounds 1-6 showed greater antineoplastic potency for breast cancer than other types of cancer. Molecular docking was employed to investigate the binding mode and interaction sites of the derivatives (1-6) with three human cancer targets (HER2, EGFR, and human FPPS), and the protein-ligand interactions of these derivatives were compared to those reference standards Tyrphostin 1 (AG9) and Tyrphostin 23 (A23). Compound 3 showed a stronger effect on two cell lines (HER2 and FPPS) than the reference drugs. A 20 ns molecular dynamics (MD) simulation was also conducted to examine the ligand's behavior at the active binding site of the modeled protein, utilizing the lowest docking energy obtained from the molecular docking study. Enthalpies (ΔH), Gibbs free energies (ΔG), entropies (ΔS), and frontier molecular orbital parameters (highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap, hardness, and softness) were calculated to confirm the thermodynamic stability of all derivatives. The consistent results obtained from the in silico studies suggest that compound 3 has potential as a new anticancer and antiparasitic drug. Further research is required to validate its efficacy.

Enhanced adsorption of ceftriaxone antibiotics from water by activated carbon derived from agriculture products waste.

The present work determines efficiency of domestic food waste like tea waste in removing pharmaceutical waste such as ceftriaxone (CEF) from synthetic wastewater. Carbonaceous material; Tea waste activated carbon (TAC) has been employed and it showed high removal capacity of 787.5 mg/g. TAC was characterized using; XPS, XRD, SEM, FT-IR, and BET as well as it approved that the adsorbent a has high surface area of .6 m2 /g. Various experimental parameters are evaluated for the removal efficiency of the synthesized adsorbent under the present study. During the adsorption study through batch experiments, it approved that the adsorption isotherm was fitted to Langmuir, while kinetically fitted to pseudo-second-order; the adsorption process was chemisorption process as the adsorption energy was 23.7 kJ mol-1 . From evaluation thermodynamic parameters the adsorption reaction was endothermic and spontaneous reaction. The different real samples spiked with CEF and studies the efficiency of TAC to remove it. On the other hand, investigated the regeneration efficiency of the TAC and exhibit high regeneration efficiency as it will be used after four cycles with good efficiency of about 84.2%.

Adsorption of Ibuprofen as a pharmaceutical pollutant from aqueous phase using zinc oxide nanoparticles: Green synthesis, batch adsorption, and biological activities.

Recent interest has focused on the biosynthesis of metal nanoparticles (NPs), particularly from plants. The production of precipitate served as an early indicator of the presence in the present study's use of ZnO NPs green synthesis of these particles, which was further validated by; Fourier transform infrared spectroscopy, x-ray diffraction. Additionally, the Brunauer-Emmett-Teller was used to calculate the surface area, which came out to be 119.12 m2 /g. Since the true effects of new pollutants, including medicines, on the environment and human health are not well understood, their presence in aquatic systems poses a severe hazard. For this reason, the antibiotic Ibuprofen (IBP) was absorbable to ZnO-NPs in this search. As opposed to fitting to Langmuir isothermally, the adsorption process was discovered to be pseudo-second-order kinetically, and the reaction was determined to be a chemisorption process. The process was endothermic and spontaneous, according to thermodynamic studies. Maximizing IBP removal from aqueous solution required the use of a Box-Behnken surface statistical design with four components, four levels, and response surface modeling. Solution pH, IBP concentration, duration, and dose were the four parameters that were utilized. The regeneration process, which is employed for five cycles with excellent efficiency, is the best benefit of using ZnO-NPs. Examine the elimination of pollutants from actual samples as well. However, the adsorbent is quite effective at reducing biological activity. At high concentrations of ZnO-NPs demonstrated notable antioxidant activity and Red Blood Cell (RBC) hemocompatibility and no discernible hemolysis was seen. ZnO-NPs demonstrated a notable percent suppression of α-amylase up to 53.6% at 400 µg/mL, and so displayed potential as an antidiabetic. Cyclooxygenase was suppressed by ZnO-NPs in an anti-inflammatory test (COX-1 & COX-2) up to 56.32% and 52.04% at a concentration of 400 µg/mL, respectively. Significant anti-Alzheimer potential was demonstrated by ZnO-NPs at 400 µg/mL by inhibiting Acetyl cholinesterase and Butyl cholinesterase up to 68.98 ± 1.62% and 62.36%, respectively. We concluded that guava extract is helpful for ZnO-NP reduction and capping. The bioengineered NPs could prevent Alzheimer's, diabetes, and inflammation and were biocompatible.

Synthesis, spectroscopic, thermal, antimicrobial and electrochemical characterization of some novel Ru(iii), Pt(iv) and Ir(iii) complexes of pipemidic acid.

Three new solid complexes of pipemidic acid (Pip-H) with Ru3+, Pt4+ and Ir3+ were synthesized and characterized. Pipemidic acid acts as a uni-dentate chelator through the nitrogen atom of the -NH piperazyl ring. The spectroscopic data revealed that the general formulas of Pip-H complexes are [M(L) n (Cl) x ]·yH2O ((1) M = Ru3+, L: Pip-H, n = 3, x = 3, y = 6; (2) M = Pt4+, L: Pip-NH4, n = 2, x = 4, y = 0 and (3) M = Ir3+, L: Pip-H, n = 3, x = 3, y = 6). The number of water molecules with their locations inside or outside the coordination sphere were assigned via thermal analyses (TG, DTG). The DTG curves refer to 2-3 thermal decomposition steps where the first decomposition step at a lower temperature corresponds to the loss of uncoordinated water molecules followed by the decomposition of Pip-H molecules at higher temperatures. Thermodynamic parameters (E*, ΔS*, ΔH* and ΔG*) were calculated from the TG curves using Coats-Redfern and Horowitz-Metzeger non-isothermal models. X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) techniques were carefully used to assign properly the particle sizes of the prepared Pip-H complexes. The biological enhancement of Pip-H complexes rather than free chelate were assessed in vitro against four kinds of bacteria G(+) (Staphylococcus epidermidis and Staphylococcus aureus) and G(-) (Klebsiella and Escherichia coli) as well as against the human breast cancer (MCF-7) tumor cell line.