A new 1D Mn(II) coordination polymer: Synthesis, crystal structure, hirshfeld surface analysis and molecular docking studies.

The synthesis of novel metal-organic coordination polymers (MOCP) with the chemical formula [Mn2L (SCN)2(OH)2]3·CH3OH [L = 1,5-bis(pyridine-4-ylmethylene) carbonohydrazide] {1} was accomplished using two different techniques: solvothermal and sonochemical ultrasonic-assisted. An investigation was carried out to examine the impact of various factors such as reaction time, sonication power, temperature, and reactant concentration on the morphology and size of the crystals. Interestingly, it was found that sonication power and temperature did not affect the crystals' morphology and size. To further analyze the prepared microcrystals of MOCPs, SEM was utilized to examine their surface morphology, and XRD, elemental evaluation composition. The identification of the functional groups present in the prepared Mn-MOCPs was accomplished through the utilization of FT-IR spectroscopy. Subsequently, the calcination of 1 in an air atmosphere at 650 °C led to the formation of Mn3O4 nanoparticles. The geometric and electronic structure of the MOCPs was evaluated using density functional theory (DFT). The utilization of molecular docking methodologies demonstrated that the best cavity of the human androgen receptor possessed an interaction energy of -116.3 kJ mol-1. This energy encompassed a combination of both bonding and non-bonding interactions. The Results showed that steric interaction and electrostatic potential are the main interactions in AR polymer and Mn(II). These interactions in the defined cavity indicated that this polymer could be an effective anti-prostate candidate, because AR is involved in the growth of prostate cancer cells, and these interactions indicated the inhibition of prostate cancer cell growth.

The boosted activity of AgI/BiOI nanocatalyst: a RSM study towards Eriochrome Black T photodegradation.

Nowadays, critical environmental pollution needs some novel, simple, effective, and cost-effective catalysts with high efficiency in the visible region of the light. Thus, the AgI/BiOI coupled nanocatalyst sample (CS) was prepared and briefly characterized. The pHpzc values of 6.2, 5.4, and 4.5 were estimated for AgI, BiOI, and AgI/BiOI samples. Based on the PXRD results, average crystallite sizes of 35.2, 34.7, and 34.1 nm were obtained for AgI, BiOI, and AgI/BiOI samples from the Scherrer formula and 38.3, 25.6, and 25.6 nm by the Williamson-Hall formula. SEM image confirmed a sheet-like BiOI morphology covered by AgI nanoparticles. The simultaneous interactions of the influencing variables on the boosted photocatalytic activity of CS sample towards Eriochrome Black T (EBT) were evaluated by response surface methodology (RSM) (under 100-W tungsten lamp irradiation with 230 mW/m2.nm irradiance). The goodness of the model was confirmed by the significance of the model (F value of 65.68 > F0.05, 14, 13 = 2.55) and a non-significant LOF (F value of 0.97 < F0.05, 10, 3 = 8.79) at a 95% confidence interval obtained in ANOVA analysis of the results. The center point runs have the following conditions: catalyst dose: 0.68 g/L; pH: 7.5; CEBT: 7.25 mg/L; and irradiation time: 53.5 min, while the optimal run included the following conditions: catalyst dose: 1.0 g/L; pH: 4; CEBT: 10 mg/L; and irradiation time: 80 min. About 95% of EBT molecules were degraded in the optimal conditions.

The CdS/g-C3N4 nano-photocatalyst: Brief characterization and kinetic study of photodegradation and mineralization of methyl orange.

The CdS/g-C3N4 hybrid was prepared mechanically and characterized by different techniques including XRD, SEM, DRS, FTIR, and cyclic voltammetry (CV). The SEM study showed that CdS nanoparticles (NPs) have been randomly dispersed on the surface of graphitic carbon nitride (g-C3N4). The CV results showed better charge carriers' transfer for the modified carbon paste electrode (CPE) by the CdS/g-C3N4 system concerning the modified CPE by single CdS or g-C3N4 modifier. The band gap (Bg) energies of 1.7, 2.7, and 1.9 eV were obtained from DRS results for CdS, g-C3N4, and CdS/g-C3N4 systems, respectively. The photocatalytic activity of the single and hybrid systems was tested towards methyl orange (MO). The degradation extents of 16%, 22%, and 34% were respectively obtained for CdS NPs, g-C3N4, and CdS/g-C3N4 systems at initial steps. To enhance the degradation efficiency, the mole ratio of the component was changed in the second step. The work was then focused on the kinetic study of both photodegradation and mineralization processes. For this goal, the degradation extents of the photodegraded MO solutions were calculated based on the recorded absorbance of the solutions in the visible-light and the results were then subjected to the Hinshelwood equation. Then the solutions were subjected to COD experiment to follow the mineralization extent of MO. Form the slopes of the Hinshelwood plots, the rate constants of 0.024 and 0.025 min-1 were obtained for the degradation and mineralization of MO molecules, respectively. TOC results confirmed the mineralization of 187.5 µmoles of MO molecules in a 50 ppm MO solution.