Chemical Methodologies

Abstract The global spread of drug-resistant urinary pathogens—notably ESBL-producing E. coli and K. pneumoniae—has created a therapeutic crisis, as β-lactam antibiotics (the frontline defense) lose efficacy. With conventional treatments dwindling, sustainable nanotechnology steps into the fray. This study pioneers eco-friendly green synthesis of MgZnFe₂O₄ nanoparticles, demonstrating their targeted antibacterial potential against ESBL-producing uropathogens as a sustainable countermeasure to drug-resistant infections. Using plant-based extracts, MgZnFe₂O₄ nanoparticles were synthesized via a green co-precipitation method, avoiding harmful chemicals. Lab results reveal MgZnFe₂O₄ nanoparticles achieve 10-15 mm inhibition zones against ESBL pathogens at 3.25-6.25 mg/mL concentrations, while their potent bactericidal action (MBC/MIC ratio of 2:1) overcomes even carbapenem-resistant strains, positioning them as promising next-gen antimicrobial candidates. The results underscore the importance of green-synthesized MgZnFe₂O₄ nanoparticles as a sustainable solution to mitigate the growing threat of β-lactam-resistant uropathogens, offering a promising avenue for reducing reliance on conventional antibiotics.

Abstract The health hazards posed by heavy metals, such as lead (Pb), cadmium (Cd), and mercury (Hg), render their removal from industrial and agricultural wastewater a matter of extreme environmental concern. Among all the physicochemical processes generally exerted, the method of adsorption is chosen above all for the removal of inorganic contaminants even at trace concentrations due to its low cost, high efficiency, and low waste-generation potential compared to traditional chemical precipitation or membrane filtration methods. In this study, the efficiency of adsorption with the use of sugarcane powder, ginger powder, and ginger-derived activated carbon was compared for the decontamination of water containing magnesium, calcium, and methylene blue with respect to various parameters such as pH, humidity, infrared (IR) spectra, initial concentration, adsorbent mass, and particle size. The analysis of the adsorption data using atomic absorption spectroscopy shows that calcium ions are adsorbed better than magnesium ions with both ginger and sugarcane powders. Given the ginger-based adsorbents' capacity to remove ions more effectively compared to sugarcane, ginger materials indicate potential use as a more effective and sustainable option for water treatment. In general, adsorbents produced from ginger were capable of more efficient ion removal than those obtained from sugarcane, thus suggesting their further development as a green alternative for water treatment.

Abstract The present work study focusing on the incorporation of PVP-GO (polyvinylpyrrolidone- graphene oxide) nano-fillers into thin-film nanocomposite (TFN) membranes to enhance their performance in oily wastewater treatment. This study demonstrates advancements in membrane technology by integrating nanofillers and optimizing operational parameters through statistical modeling. The study utilized Central Composite Design (CCD) and Response Surface Methodology (RSM) to optimize the separation process parameters and assess the performance of the membrane. This kind of study is indicative of efforts to push the boundaries of membrane technology by optimizing both the material properties (through nano-filler incorporation) and the operational conditions (through statistical methods like CCD and RSM) to achieve superior separation performance in complex wastewater treatment scenarios. Three models correlating the independent parameters including, feed solution concentration (1000-2000 ppm), draw solution concentration (1-3 M) and flowrate (200-400 mL/min) with the responses including, permeate flux (Jw), reverse salt flux (Js) and Js/Jw selectivity were developed based on the experimental data. The optimum parameters for achieving the highest separation performances were obtained at feed solution concentration of 1999.994 ppm, draw solution concentration of 2.893 M and flowrate of 390.997 ml/min, which resulted in water permeability of 59.658 LMH, 1.630 gMH and Js/Jw selectivity of 0.023 g/L. The deviation of the corresponding experimental data was found to be in an acceptable range, confirming the suitability of RSM for predicting the membrane performance and consequently optimizing the separation process variables.

Abstract Leishmaniasis is a rare tropical disease that causes severe loss of life and this causes a significant burden to all developing countries, including Indian subcontinents. A regulatory system occurs inside the parasitic organism that contains Iron-containing enzymes (LdIscU and LdIscS) for survival activities. Here we generated the homology model of these two proteins and the generated model and selection of the best model structure validated by the Ramachandran plot is found to be 98.0% residues are in the energetically most favoured region and LdIscS has 94.4% residues in the favoured area, (4.2%) residues in the allowed region, and 1.4 % (6) residues in the disallowed region. The result suggested that the interacting amino acids involved in the interaction between two proteins are (LdIscS protein) are Gln429, Leu421, Ser422, Val346, Glu385, Cys345, Ser34, Arg313, Arg321, Asn386, Leu424 and Trp425 with Arg32, Lys142, Lys147, Ser148, Lys149, Ser151, Glu53, Gly55, Thr46 and Ala134 amino acids of LdIscU protein. Salt bridge interaction analysis also revealed the interacting amino acids of LdIscS are Glu409 with Arg49 of LdIscU (4.31 Å) and LdIscS of GLU347 with LYS149 of LdIscU (4.80 Å) have strong interaction between assembly essential proteins for the successful transfer of ions. The MD simulations studies suggested that these two interacting proteins forms the stable complex. The PCA analysis result suggests that the PC1, PC2 and PC3 for LdIscS accounted for 38.07%, 7.89% and 8.57% of the variance, respectively, whereas the other PCs each contributed less than 8%.

Abstract Squamous cell carcinoma (SCC) of the skin is a common non-melanoma skin cancer with significant malignant potential. This study investigates the chemo-preventive potential of thymoquinone (TQ) and pomegranate fruit extract (PFE) using the DMBA-TPA two-stage skin carcinogenesis model. It explores their antioxidant and anti-inflammatory properties in mitigating tumor promotion and progression. Short-term evaluations revealed that TQ and PFE effectively restored antioxidant enzyme activities, including superoxide dismutase (SOD), catalase (CAT), and glutathione peroxidase-1 (GPx-1), while significantly reducing lipid peroxidation, as indicated by decreased malondialdehyde (MDA) levels. Long-term assessments demonstrated a delayed tumor onset, a reduction in tumor incidence to 40%, and a substantial decrease in tumor volume compared to the untreated group. Histopathological analysis confirmed preserved skin architecture with reduced hyperplasia and inflammation, aligning with the protective effects of TQ and PFE. Flow cytometry findings revealed increased reactive oxygen species (ROS) levels and enhanced apoptosis, with apoptotic cell death reaching 16.8% in DMBA/TPA-exposed cells treated with TQ and PFE. These findings suggest that TQ and PFE exert a chemo-preventive effect by modulating oxidative stress, suppressing tumor progression, and promoting apoptosis. As a non-toxic, phytochemical-based intervention, this combination holds promise for skin cancer prevention, warranting further exploration of its molecular mechanisms and translational potential in clinical settings.

Abstract Combining iron oxide nanoparticles (Fe₃O₄ NPs) and gold nanoparticles (Au NPs) in one nanostructure is a promising technique for various applications. Fe₃O₄ NPs possess unique superparamagnetic attributes that enable their use across various areas, and Au NPs are distinctive in biomaterials due to their oxidation resistance and chemical stability. In this work, magnetic Fe₃O₄@Au nanocatalyst has been synthesized using a facile method. Subsequently, the evidence for the successful preparation of the Fe₃O₄@Au was carried out using different methods including FT-IR, EDS, TEM, XRD, and ICP-AES. The gold loading percentage (3.41 wt.%) was determined by ICP-AES. The prepared catalyst was found to be an efficient environmentally friendly catalyst for preparing coumarins in excellent yields by the one-pot Pechmann condensation at 130 ^oC under solvent-free conditions. This procedure for preparation of coumarin derivatives was very simple and inexpensive. The advantages of the prepared catalyst include simplicity of separation by an external magnet and recyclability of up to six times without any reduction in the catalytic activity.

Abstract Cholangiocarcinoma (CCA) is a fatal malignancy with limited therapeutic options, underscoring the urgent need for novel treatment strategies. Flemingin chalcone compounds derived from Flemingia grahamiana have emerged as promising candidates with potential anticancer properties. This study aimed to explore the therapeutic potential of Flemingins A, B, and C against CCA through an integrated approach combining network pharmacology and molecular docking. Network pharmacology was utilized to identify key molecular targets and signaling pathways associated with the anticancer activity of flemingins. Molecular docking studies were conducted to evaluate the binding interactions between the identified targets. Compound-target network analysis revealed complex interactions with an average node degree of 2.1, indicating substantial connectivity between the compounds and their predicted targets. Protein–protein interaction (PPI) analysis highlighted critical targets, including MAPK3, PIK3CD, SRC, and STAT3. Functional enrichment analysis further revealed that flemingins modulate several oncogenic pathways, notably EGFR, PI3K-AKT, and JAK-STAT signaling. Molecular docking studies validated the binding affinities of Flemingins to the predicted targets, with Flemingin A demonstrating strong interactions, including binding energies of -10.3 kcal/mol for MAPK3, -9.6 kcal/mol for SRC, -9.3 kcal/mol for PIK3CD, and -7.9 kcal/mol for STAT3. These results suggest a multi-target, multi-pathway mechanism underlying the potential anticancer effects of Flemingins in CCA. This computational investigation provides a comprehensive insight into the molecular basis of the therapeutic potential of flemingins against CCA. Although the results are promising, further experimental validation via preclinical and clinical studies is essential to verify their efficacy and pave the way for future flemingin-based therapeutic strategies in CCA management.