Synergistic inhibition effect of diolefinic dye and silver nanoparticles for carbon steel corrosion in hydrochloric acid solution.

The current work looks at the inhibitory effects of a diolefinic dye, namely 1,4-bis((E)-2-(3-methyl-2,3-dihydrobenzo[d]thiazol-2-yl) vinyl) benzene iodide salt, in relation to CS corrosion mitigation in hydrochloric acid (HCl) environment. This study uses a variety of experimental methodologies, including weight loss (WL) analysis, electrochemical tests, and theoretical considerations. The synergistic effect of diolefinic dye and AgNPs on the corrosion inhibition of CS in 1 M HCl was investigated. The inhibition efficiency (IE) displays a notable enhancement as the concentration of the dye is elevated and as the temperature raises the IE increases. The diolefinic dye exhibited % IE of 83% even at low concentration (1 × 10-4 M) whereas 90% in the presence of (2.26 × 10-10) AgNPs. Tafel graphs demonstrate that the dye follows a mixed type inhibitor. The adsorption of the dye on CS surface follows Langmuir model. Moreover, the influence of temperature and the activation parameters disclose that diolefinic dye is chemisorbed on the CS surface. The synergistic coefficient of the diolefinic dye and AgNPs under various concentration conditions was greater than unity. The surface morphology of CS sheets was confirmed by scanning electron microscopy (SEM) and energy dispersive X-ray analysis (EDX). Density Functional Theory (DFT) calculations provide theoretical support for the inhibitory effects of the examined dye. Notably, there is a high agreement between the findings of practical studies and theoretical expectations.

A new class of anticancer activity with computational studies for a novel bioactive aminophosphonates based on pyrazole moiety.

The present study involves synthesis a new series of α-aminophosphonates 2a-f and 4a-d derivatives in good yield with a simple workup via Kabachnik-Fields reaction in the presence of lithium perchlorate as Lewis acid catalyst. All the newly synthesized compounds were confirmed using various physical, spectroscopic, and analytical data. The in vitro anticancer activities of each compound were evaluated against colorectal carcinoma Colon cancer (HCT-116) and Epdermoid carcinoma (HEP2) and also Human lung fibroblast normal cell line (WI38) compared with Doxorubicin. The results showed that Compounds 2a, 4b and 4d exhibited more potent inhibitory activity for Epdermoid Carcinoma (HEP2) compared with doxorubicin. For colon carcinoma cells (HCT-116) Compounds 2a, 2d and 4b gave the strongest activity among all compounds compared with doxorubicin. Moreover, all designed structures were docked into the active site of VEGFR2 and FGFR1 proteins. The result reveals that compound 2b and have the strongest inhibitory activity of the VEGFR2 and FGFR1 proteins indicating that these substances might conceivably operate as VEGFR2 and FGFR1 inhibitors and hence might take role in anticancer activities with various binding interactions. The 3D-QSAR models produced strong statistical results since they were defined by PLS factors 4 and confirmed by parameters as R2, R2 CV, Stability, F-value, P-value, RMSE, Q2, and Pearson-r.

Tunable Anticorrosive Effects of Newly Synthesized Benzothiazole Azo Dyes by Potassium Iodide Synergism for Carbon Steel in 1 M HCl: Combined Experimental and Theoretical Studies.

Herein, we synthesized three novel benzothiazole azo dyes, including 4-chloro-2-(4-methyl-benzothiazol-2-ylazo)-phenol (CMBTAP), 1-(6-chloro-benzothiazol-2-ylazo)-naphthalen-2-ol (CBAN), and 2-(6-chloro-benzothiazol-2-ylazo)-4-methyl-phenol (CBAMP), and investigated their corrosion inhibition effect on carbon steel. The dyes were characterized by Fourier transform infrared spectroscopy, 1H nuclear magnetic resonance (NMR), 13C NMR, and mass spectroscopy. Weight loss, electrochemical impedance spectroscopy, and potentiodynamic polarization measurements were performed to investigate the corrosion inhibition effect of the dyes on carbon steel in a 1.0 M HCl solution. The synergistic effects of the dyes with potassium iodide (KI) were also investigated. The inhibition efficiency (IE%) was enhanced by increasing the dose of the dyes (1 × 10-5 to 2 × 10-4 M) and decreased as the temperature increased from 25 to 45 °C. The addition of KI to a 1.0 M HCl solution containing the dyes improved the performance and efficiency as iodide ions promoted the formation of inhibition films on the surface of carbon steel. The dyes are mixed-type inhibitors, according to Tafel polarization. Scanning electron microscopy and energy dispersive X-ray analysis were used to evaluate the surface morphology of carbon steel sheets. Quantum theory calculations were utilized to evaluate the relationship between the dyes' chemical structures and their inhibitory efficiency, which confirmed the experimental results. The calculations revealed that the dyes have low energy gap and Milliken and Fukui indices. Among all of the dyes, CMBTAP showed the highest adsorption energy. The corrosion IE was in the order CMBTAP > CBAMP > CBAN.

Lycium schweinfurthii: new secondary metabolites and their cytotoxic activities.

Two new compounds, 11S-methoxy-11,12-dihydro phytuberin (2) and 9S-methoxy-benzocyclononan-7-one (6), together with twenty-six known ones were isolated from Lycium schweinfurthii (Solanaceae). Their planar structure was established by extensive spectroscopic analyses. The absolute configuration of compound 6 was determined by time dependent density functional theory calculations (TDDFT). The cytotoxic potential of the isolates was assessed in cultured skin cancer (G-361) and colon cancer (HCT-116 and CaCo-2) cell lines. Certain flavonoids showed the highest cytotoxic activity, with IC50 values ranging from 7.1 to 63.3 µM; meanwhile 5-flurouracil showed IC50 values ranging from 62.4 to >100 µM. All compounds showed minimal toxicity towards normal cells from skin (NHDF-4) and colon (CCD-841), indicating their potential selectivity and safety as cytotoxic candidates.

Structural, spectral, pH-metric and biological studies on mercury (II), cadmium (II) and binuclear zinc (II) complexes of NS donor thiosemicarbazide ligand.

Hg(II), Cd(II) and binuclear Zn(II) complexes derived from the tetradentate N(1)-ethyl-N(2)-(pyridine-2-yl) hydrazine-1, 2-bis (carbothioamide) ligand (H2PET) have been prepared and characterized by conventional techniques. The isolated complexes acquired the formulas, [Hg(HPET)(H2O)2Cl]⋅H2O, [Cd(HPET)Cl] and [Zn2(HPET)(PET)(OAc)]⋅H2O, respectively. IR data revealed that the ligand behaves as monobasic tridentate through (CN)py, (C-S) and new (NC)azomethine(∗) groups in both Hg(II) and Cd(II) complexes. In the binuclear Zn(II) complex, the behavior of ligand contains two types, where H2PET acts as dibasic tetradentate via (CN)py, both deprotonated (C-SH) and the new (NC)azomethine(∗) towards two Zn atoms and also it acts as monobasic tridentate via (CS), deprotonated (C-SH) and (CN)py towards the same Zn atoms. An octahedral geometry for Hg(II) complex and tetrahedral geometry for both Cd(II) and Zn(II) complexes were proposed. The bond lengths, bond angles, HOMO, LUMO and dipole moment have been calculated by DFT using materials studio program to confirm the geometry of ligand and its metal complexes. The association constant of the ligand and the stability constants of its complexes as well as the thermodynamic parameters were calculated by pH metric measurements at 298, 308 and 318K in 50% dioxane-water mixture, respectively. Also, the kinetic and thermodynamic parameters for the different thermal degradation steps of the complexes were determined by Coats-Redfern and Horowitz-Metzger methods. Moreover, the anti-oxidant (using ABTS and DPPH methods), anti-hemolytic, and cytotoxic activities of the compounds have been tested.

Structural, spectral, DFT, pH-metric and biological studies on Cr(III), Mn(II) and Fe(III) complexes of dithione heterocyclic thiosemicarbazide ligand.

Cr(III), Mn(II) and Fe(III) complexes derived from the quadruple potential dithione heterocyclic thiosemicarbazide ligand (H(2)PET) have been prepared and characterized by conventional techniques. The isolated complexes were assigned the formulae, [Cr(HPET)(H(2)O)(2)Cl(2)]·3H(2)O, [Mn(HPET)(H(2)O)Cl](2) and [Fe(HPET)(H(2)O)(2)Cl(2)]·H(2)O, respectively. IR data revealed that the ligand behaves as monobasic bidentate through (C=N)(py) and (C-S) groups in both Cr(III) and Fe(III) complexes. In the binuclear Mn(II) complex, H(2)PET acts as NSNS monobasic tetradente via (C=N)(py), (C-S), (C=S) and the new azomethine, (N=C)(*) groups. An octahedral geometry for all complexes was proposed. The bond lengths, bond angles, HOMO, LUMO and dipole moment have been calculated by DFT using materials studio program to confirm the geometry of H(2)PET and its metal complexes. The ligand association constant and the stability constants of its complexes in addition to the thermodynamic parameters were calculated from pH metrically at 298, 308 and 318°K in 50% dioxane-water mixture, respectively. Also, the kinetic and thermodynamic parameters for the different thermal degradation steps of the complexes were determined by Coats-Redfern and Horowitz-Metzger methods. Moreover, the anti-oxidant (using ABTS and DPPH methods), anti-hemolytic, and cytotoxic activities of the compounds have been tested.