Alkaloid extract of seed Citrullus colocynthis as novel green inhibitor for mild steel corrosion in one molar HCl acid solution: DFT and MC/MD approaches.

The study was designed to explore the corrosion prevention capabilities of Citrullus colocynthis seeds alkaloid-rich extract (CSEA) on MS in a 1 M HCl environment by use of electrochemical and theoretical methods. Notably, Electrochemical Impedance Spectroscopy (EIS) and potentiodynamic polarization were used to probe the impact of immersion time and temperature. Energy-dispersive X-ray spectroscopy (EDX) and spanning electron microscopy (SEM) were used to confirm the presence of a protective layer on the substrate surface. Density functional theory (DFT) method was used to optimize the investigated species by use of B3LYP/6-31 + G(d, p) level of theory. The global and local quantum chemical reactivity descriptors were calculated to explore the inhibition corrosion efficiency and to identify the most favorable sites for electrophilic and nucleophilic attacks. Monte Carlo (MC) and molecular dynamics simulation (MDS) methods were used to study the interactions between corrosion inhibitor and metal surface. Noteworthy, results showed that CSEA exhibited an impressive inhibition efficiency, which reached 94.3% with a concentration of 2 g/L at 298 K. Potentiodynamic polarization revealed that the extract acted as a mixed-type inhibitor. Nyquist graphs showed that charge-transfer resistance and dæouble-layer capacitance both rised with increasing CSEA concentration, suggesting better inhibition efficiency. Notably, the Langmuir adsorption isotherm is well-aligned with the adsorption of inhibitor compounds. Importantly, all aforementioned theoretical methods were in agreement with the experimental findings. The outcome of the present work supported using Citrullus colocynthis seeds alkaloid-rich extract as ecofriendly agents to prevent corrosion.

Optimization of an experimental study of cationic Pb metal adsorption by resin polymer.

To eliminate lead (Pb) ions from metallic solutions, the cationic resin in solid form was utilized. The characterization of the adsorbent was performed using GTA/GTD, SEM spectroscopy, and EDX analysis. The results of these analyses provided insights into the structure and composition of the resin. The removal of Pb (II) ions was found to be highly dependent on various parameters. Firstly, the pH of the metal solution played a crucial role, as the adsorption capacity increased with the pH of the solution, at a maximum equal to (R = 84.78%), at a pH = 8.0. Additionally, the concentration of Pb (II) ions present in the solution influenced the adsorption technique's capacity, with higher concentrations leading to increased adsorption, analysis overhead of high concentration present (100 mg L-1) of the metal lead (II) study, a saturation corresponding a plateau to the resin polymeric saturation is 93.18 mg g-1. To determine the optimal mass of the resin adsorbent, a study was conducted to maximize the removal of Pb (II) ions, at the mass 1.0 g showed that the proportion of inorganic pollutants removed from Pb (II) is entirely qualitative (100%). Furthermore, the effect of temperature on the adsorption process was investigated. It was observed that the rate of the Pb (II) adsorption process decreased as the temperature increased. Kinetic studies were performed to gain further insights into the adsorption process. Pseudo-first-order and pseudo-second-order models, along with the intra-particle diffusion model, were utilized for this purpose. The results indicated that the adsorption process was fast, as evidenced by the findings from the pseudo-second-order study. The saturation technical process was studied, employing several different isothermal models, including Langmuir, Freundlich, and Temkin. Among these models, the Langmuir model was found to best describe the phenomenon of lead metal adsorption by the resin polymeric, is equal to 11.23 mg g-1, with the experimental value precisely (R2 = 0.999). Finally, various thermodynamic techniques were applied to analyze the adsorption process. The thermodynamic parameters such as ΔG° (- 9.78 to - 9.27 kJ mol-1), ΔH° (14.85 kJ mol-1), and ΔS° (0.017 kJ mol-1) were determined. These values indicated that the adsorption process was endothermic and spontaneous, further emphasizing its impetuous nature. The results of the molecular dynamics calculations demonstrated that amino groups are very important in defining the characteristics of cation adsorption. We conclude that this new adsorbent has the potential to significantly improve the process of regularly removing heavy metal ions from wastewater.

Volatile Constituents in Essential Oil from Leaves of Withania adpressa Coss. Ex Exhibit Potent Antioxidant and Antimicrobial Properties against Clinically-Relevant Pathogens.

Withania adpressa Coss. ex is a plant used in traditional medications. Antioxidant, antibacterial, and antifungal properties of the essential oil from leaves of Withania adpressa Coss ex. (EOW) were investigated. EOW was extracted using a Clevenger apparatus, and its volatile compounds were characterized by GC-MS. Antioxidant potency was determined using DPPH, FRAP, and TAC assays. Antibacterial effects were determined vs. Escherichia coli, Klebsiella pneumonia, Staphylococcus aureus, and Streptococcus pneumonia; while its antifungal efficacy was determined vs. Candida albicans, Aspergillus flavus, Aspergillus niger, and Fusarium oxysporum using the disc diffusion and minimum inhibitory concentration bioassays. A chromatographic analysis showed that EOW contained eight phytochemical compounds constituting 99.14% of the total mass of oil. Caryophyllene (24.74%), Longifolene (21.37%), δ-Cadinene (19.08%), and Carene (14.86%) were predominant compounds in EOW. The concentrations required to inhibit 50% of free radical (IC50) values of antioxidant activities of EOW were 0.031 ± 0.006 mg/mL (DPPH), 0.011 ± 0.003 mg/mL (FRAP), and 846.25 ± 1.07 mg AAE/g (TAC). Inhibition zone diameters of EOW vs. bacteria were 18.11 ± 0.5 mm (E. coli), 17.10 ± 0.42 mm (S. aureus), 12.13 ± 0.31 mm (K. pneumoniae), and 11.09 ± 0.47 mm (S. pneumoniae), while MIC values were 51 ± 3, 47 ± 5, 46 ± 3 and 31 ± 1 µg/mL, respectively. Inhibition zone diameters of EOW vs. fungi were 31.32 ± 1.32, 29.00 ± 1.5, 27.63 ± 2.10, and 24.51 ± s1.07 mm for A. flavus, C. albicans, F. oxysporum, and A. niger, respectively. MIC values were 8.41 ± 0.40, 28.04 ± 0.26, 9.05 ± 0.76, and 22.26 ± 0.55 µg/mL, respectively. Importantly, the highest dose of EOW (1 mg/mL) showed negligible (~5%) cytotoxicity against MCF-12, a normal human epithelial cell line derived from the mammary gland, thus underscoring its wide safety and selectivity against tested microbes. To sum it up, EOW has exhibited promising antioxidant and antimicrobial properties, which suggests potential to abrogate antibiotic resistance.