Synthesis, Structural Characterization, Cytotoxicity, and Protein/DNA Binding Properties of Pyridoxylidene-Aminoguanidine-Metal (Fe, Co, Zn, Cu) Complexes.

Pyridoxylidene-aminoguanidine (PLAG) and its transition metal complexes are biologically active compounds with interesting properties. In this contribution, three new metal-PLAG complexes, Zn(PLAG)(SO4)(H2O)].∙H2O (Zn-PLAG), [Co(PLAG)2]SO4∙2H2O (Co-PLAG), and [Fe(PLAG)2]SO4∙2H2O) (Fe-PLAG), were synthetized and characterized by the X-ray crystallography. The intermolecular interactions governing the stability of crystal structure were compared to those of Cu(PLAG)(NCS)2 (Cu-PLAG) within Hirshfeld surface analysis. The structures were optimized at B3LYP/6-31+G(d,p)(H,C,N,O,S)/LanL2DZ (Fe,Co,Zn,Cu), and stability was assessed through Natural Bond Orbital Theory and Quantum Theory of Atoms in Molecules. Special emphasis was put on investigating the ligand's stability and reactivity. The binding of these compounds to Bovine and Human serum albumin was investigated by spectrofluorometric titration. The importance of complex geometry and various ligands for protein binding was shown. These results were complemented by the molecular docking study to elucidate the most important interactions. The thermodynamic parameters of the binding process were determined. The binding to DNA, as one of the main pathways in the cell death cycle, was analyzed by molecular docking. The cytotoxicity was determined towards HCT116, A375, MCF-7, and A2780 cell lines. The most active compound was Cu-PLAG due to the presence of PLAG and two thiocyanate ligands.

Magnetic sporopollenin supported magnesium nanoparticles for removal of tetracycline as an emerging contaminant from water.

Since the release of antibiotics as emerging contaminants into the environmental water can cause severe difficulties for human health, their removal from the water is necessary. In this regard, a novel environmentally friendly adsorbent was developed based on green sporopollenin, which was magnetized and modified with magnesium oxide nanoparticles to produce MSP@MgO nanocomposite. The newly developed adsorbent was applied to remove tetracycline antibiotic (TC) from aqueous media. The surface morphology of the MSP@MgO nanocomposite was characterized using FTIR, XRD, EDX, and SEM techniques. The effective parameters of the removal process were studied, and it was confirmed that the chemical structure of TC was highly affected by changes in pH solution due to different pKa; therefore, the results showed that pH 5 was the optimum. Also, the maximum sorption capacity of MSP@MgO for TC for adsorption was obtained at 109.89 mg.g-1. In addition, the adsorption models were investigated, and the process was fitted with the Langmuir model. Thermodynamic parameters showed that the process was spontaneous (ΔG < 0), endothermic (ΔH > 0) and the adsorption mechanism was following the physisorption mechanism at room temperature.

An Eco-Benign Biomimetic Approach for the Synthesis of Ni/ZnO Nanocomposite: Photocatalytic and Antioxidant Activities.

With the increasing demand for wastewater treatment and multidrug resistance among pathogens, it was necessary to develop an efficient catalyst with enhanced photocatalytic and antibacterial applications. The present study proposes a facile and green strategy for synthesizing zinc oxide (ZnO) decorated nickel (Ni) nanomaterials. The synthesized Ni/ZnO nanocomposite displays a high crystallinity and spherical morphology, which was systematically characterized by XRD, SEM, FT-IR, UV-visible spectroscopy, EDX, HRTEM, and XPS techniques. In addition, the bacteriological tests indicated that Ni/ZnO nanocomposite exhibits potent antibacterial activity against human pathogens, i.e., Pseudomonas aeruginosa (P. aeruginosa), Staphylococcus aureus (S. aureus), and Escherichia coli (E. coli). The inhibition zone observed in light and dark conditions for E. coli was 16 (±0.3) mm and 8 (±0.4) mm, respectively, which confirms the high efficacy of the nanocomposite in the presence of light compared to dark conditions. The detailed inhibition mechanism of said bacterium and damage were also studied through fluorescence spectroscopy and SEM analysis, respectively. Evaluation of antioxidant activity based on free radical scavenging activity revealed that the Ni/ZnO nanocomposite effectively scavenges DPPH. In the photocatalytic performance, the Ni/ZnO nanocomposite exhibited a remarkable degradation ability under the optimized condition, which was attributed to their controllable size, high surface area, and exceptional morphology. Good selectivity, high photodegradation, and antibacterial activities and satisfactory hemolytic behavior of the as-prepared nanocomposite make them able to become a potential candidate for superior biological performance and environmental remediation.

Synthesis, Characterization, and Application of Dichloride (5,10,15,20-Tetraphenylporphyrinato) Antimony Functionalized Pectin Biopolymer to Methylene Blue Adsorption.

In this work, pectin biopolymers were functionalized with dichloride (5,10,15,20-tetraphenylporphyrinato) antimony [Sb(TPP)Cl2] at various compositions (0.5%, 1%, and 2%). The prepared compounds were characterized with several analytical methods, including X-ray fluorescence (XRF) spectrometry, Fourier-transform infrared spectroscopy (FT-IR), electrospray ionization mass spectrometry (EIS), scanning electron microscope (SEM), X-ray diffraction (XRD), and thermogravimetric-differential thermal (TGA/DTG) analysis. The XRF technique evidenced the presence of Sb metal in the composite beads. FT-IR suggested that the interaction between pectin and the [Sb(TPP)Cl2] complex was assured by inter- and intramolecular C-H⋯O, C-H⋯Cl hydrogen bonds and weak C-H⋯Cg π interactions (Cg is the centroid of the pyrrole and phenyl rings). The morphological features of the prepared polymeric beads were affected by the addition of [Sb(TPP)Cl2] particles, and the surface became rough. The thermal residual mass for the composite beads (29%) was more important than that of plain beads (23%), which confirmed the presence of inorganic matter in the modified polymeric beads. At 20 °C, the highest adsorption amounts of methylene blue were 39 mg/g and 68 mg/g for unmodified pectin and pectin-[Sb(TPP)Cl2] beads, respectively. The adsorption mechanism correlated well with the kinetic equation of the second order and the isotherm of Freundlich. The prepared polymeric beads were characterized as moderate-to-good adsorbents. The calculated thermodynamic parameters demonstrated an exothermic and thermodynamically nonspontaneous mechanism.

Application of analytical hierarchical process, multi-influencing factor, and geospatial techniques for groundwater potential zonation in a semi-arid region of western India.

Groundwater resources are alarmingly depleting due to over-exploitation and significant climate changes over time. Therefore, demarcation of groundwater potential zones is essential for addressing the needs of various industries in semi-arid area. Depleting groundwater resources, topography, aquifer features and climatic factors make it necessary to demarcate ground water potential zones in semiarid region of Rajasthan. The Analytical Hierarchy Process (AHP), Geographic Information System (GIS), and Multi Influence Factor (MIF) were used to determine the groundwater potential zones (GWPZs) in the semi-arid region of Jaipur, located in western Rajasthan. In present study, ten influential factors were employed i.e., geomorphology, land use/land cover (LULC), drainage density, rainfall, topographic wetness index (TWI), soil texture, slope, roughness, topographic position index (TPI) and curvature. In AHP technique, the pairwise comparison matrix was generated, and weightages were given to each thematic layer while for MIF, a proposed score for each layer was computed from the aggregate weight of major and minor effects. The GWPZ map generated by AHP technique was categorised into three parts: high, moderate and poor potential zones, covering 13%, 50.7% and 36.3% of the district. While, the GWPZ map produced with the MIF technique was also divided into the same poor, moderate, and high categories, encompassing 35.3, 44.1, and 20.6% of the district, respectively. The results of AHP and MIF techniques were then cross-validated with well depth data obtained from CGWB report, 2019-20. The receiver operating characteristics (ROC) were plotted and the findings shows that the Area under the Curve (AUC) was 79% and 76% for AHP and MIF, respectively which is considered as moderate to high in predictive precision. The study would be helpful in locating drilling sites for groundwater exploration and developing sustainable groundwater and land use policies.

Integrated Bioinformatics-Based Subtractive Genomics Approach to Decipher the Therapeutic Drug Target and Its Possible Intervention against Brucellosis.

Brucella suis, one of the causative agents of brucellosis, is Gram-negative intracellular bacteria that may be found all over the globe and it is a significant facultative zoonotic pathogen found in livestock. It may adapt to a phagocytic environment, reproduce, and develop resistance to harmful environments inside host cells, which is a crucial part of the Brucella life cycle making it a worldwide menace. The molecular underpinnings of Brucella pathogenicity have been substantially elucidated due to comprehensive methods such as proteomics. Therefore, we aim to explore the complete Brucella suis proteome to prioritize the novel proteins as drug targets via subtractive proteo-genomics analysis, an effort to conjecture the existence of distinct pathways in the development of brucellosis. Consequently, 38 unique metabolic pathways having 503 proteins were observed while among these 503 proteins, the non-homologs (n = 421), essential (n = 350), drug-like (n = 114), virulence (n = 45), resistance (n = 42), and unique to pathogen proteins were retrieved from Brucella suis. The applied subsequent hierarchical shortlisting resulted in a protein, i.e., isocitrate lyase, that may act as potential drug target, which was finalized after the extensive literature survey. The interacting partners for these shortlisted drug targets were identified through the STRING database. Moreover, structure-based studies were also performed on isocitrate lyase to further analyze its function. For that purpose, ~18,000 ZINC compounds were screened to identify new potent drug candidates against isocitrate lyase for brucellosis. It resulted in the shortlisting of six compounds, i.e., ZINC95543764, ZINC02688148, ZINC20115475, ZINC04232055, ZINC04231816, and ZINC04259566 that potentially inhibit isocitrate lyase. However, the ADMET profiling showed that all compounds fulfill ADMET properties except for ZINC20115475 showing positive Ames activity; whereas, ZINC02688148, ZINC04259566, ZINC04232055, and ZINC04231816 showed hepatoxicity while all compounds were observed to have no skin sensitization. In light of these parameters, we recommend ZINC95543764 compound for further experimental studies. According to the present research, which uses subtractive genomics, proteins that might serve as therapeutic targets and potential lead options for eradicating brucellosis have been narrowed down.