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.

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.

The Impact of COVID-19 Viral Infection on the Hypothalamic-Pituitary-Adrenal Axis.

OBJECTIVE: To study the adrenocortical response to an acute coronavirus disease-2019 (COVID-19) infection. METHODS: Morning plasma cortisol, adrenocorticotropic hormone (ACTH), and dehydroepiandrosterone sulfate levels were measured in 28 consecutive patients with COVID-19 (16 men, 12 women, median age 45.5 years, range 25-69 years) on day 1 to 2 of hospital admission. These tests were repeated twice in 20 patients and thrice in 15 patients on different days. The hormone levels were correlated with severity of the disease. RESULTS: The median morning cortisol level was 196 (31-587) nmol/L. It was <100 nmol/L in 8 patients (28.6%), <200 nmol/L in 14 patients (50%), and <300 nmol/L in 18 patients (64.3%). The corresponding ACTH values had a median of 18.5 ng/L (range 4-38 ng/L), and the ACTH level was <10 ng/L in 7 patients (26.9%), <20 ng/L in 17 patients (60.7%), and <30 ng/L in 23 patients (82.1%). The repeated testing on different days showed a similar pattern. Overall, if a cutoff level of <300 nmol/L is considered abnormal in the setting of acute disease, 9 patients (32%) had cortisol levels below this limit, regardless of whether the test was done only once (3 patients) or 3 times (6 patients). When the disease was more severe, the patients had lower cortisol and ACTH levels, suggesting a direct link between the COVID-19 infection and impaired glucocorticoid response. CONCLUSION: Unexpectedly, the adrenocortical response in patients with COVID-19 infection was impaired, and a significant percentage of the patients had plasma cortisol and ACTH levels consistent with central adrenal insufficiency.

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.

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.

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.

3ß-Acet-oxy-5α-cholestan-6-one 2-cyano-acetyl-hydrazone.

The asymmetric unit of the title compound, C(32)H(51)N(3)O(3), consists of two crystallographically independent mol-ecules, A and B; the 2-methyl-pentane group of mol-ecule A and the propane group of mol-ecule B are each disordered over two sets of sites, with refined site-occupancies of 0.825 (5):0.175 (5) and 0.630 (18):0.370 (18), respectively. In both mol-ecules, the three cyclo-hexane rings in the steroid fused ring systems adopt chair conformations while the cyclo-pentane rings adopt envelope and twist conformations in mol-ecules A and B, respectively. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link the two independent mol-ecules together, generating R(2) (1)(7) and R(2) (2)(8) ring motifs.

Characterization and Ofloxacin Adsorption Studies of Chemically Modified Activated Carbon from Cassava Stem.

Cassava is a type of crop popular in Asian countries. It can be easily cultivated and grows to a mature plant in 9 months. Considering its availability, this work studied activated carbon based on cassava stem. Ofloxacin was chosen as the adsorbate, simulating the wastewater from the pharmaceutical industry. Cassava stem was ground into particles and heated to the activated state, 787 °C. The cassava-stem-activated carbon was further treated with the surface modifier, namely sodium hydroxide and zinc chloride, to study the improvement in ofloxacin adsorption. Prepared adsorbents were characterised using the SEM, FT-IR, XRD, DSC and TGA methods before being evaluated through batch adsorption, thermodynamic, and kinetic studies. The surface area analysis indicates that treatment of the activated carbon with NaOH and ZnCl2 increases the surface area due to the removal of organic content by the chemicals. Better ofloxacin adsorption of all activated carbon samples can be obtained with solutions at pH 8. An endothermic reaction was predicted, shown by higher ofloxacin adsorption at a higher temperature, supported by a positive value of ΔH° in the thermodynamic studies. The negative values of ΔG° revealed that adsorptions were spontaneous. The higher R2 values indicate that the adsorption process follows the pseudo-second-order equation of kinetic study. The maximum adsorption capacities are 42.37, 62.11, 62.89 and 58.82 mg/g for raw cassava stem (RC), cassava-stem-activated carbon (AC), NaOH-modified cassava-stem-activated carbon (NAC), and ZnCl2 modified cassava-stem-activated carbon (ZAC). The adsorption capacity is good compared to previous works by other researchers, making it a possible alternative material for the pharmaceutical industry's wastewater treatment.

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.

Oil palm biomass-based adsorbents for the removal of water pollutants--a review.

This article presents a review on the role of oil palm biomass (trunks, fronds, leaves, empty fruit bunches, shells, etc.) as adsorbents in the removal of water pollutants such as acid and basic dyes, heavy metals, phenolic compounds, various gaseous pollutants, and so on. Numerous studies on adsorption properties of various low-cost adsorbents, such as agricultural wastes and its based activated carbons, have been reported in recent years. Studies have shown that oil palm-based adsorbent, among the low-cost adsorbents mentioned, is the most promising adsorbent for removing water pollutants. Further, these bioadsorbents can be chemically modified for better efficiency and can undergo multiple reuses to enhance their applicability at an industrial scale. It is evident from a literature survey of more than 100 recent papers that low-cost adsorbents have demonstrated outstanding removal capabilities for various pollutants. The conclusion is been drawn from the reviewed literature, and suggestions for future research are proposed.

Cholest-5-ene.

The asymmetric unit of the title compound, C(27)H(46), contains two crytallographically independent cholest-5-ene mol-ecules (A and B). In each mol-ecule, the three six-membered rings are all in chair conformations, while the five-membered ring is in a twist conformation. The terminal isopropyl group of mol-ecule A has a (-)-gauche conformation, whereas that of mol-ecule B has a (+)-gauche conformation. No significant inter-molecular inter-actions are observed in the crystal structure.

2-Methyl-5-nitro-1H-benzimidazole monohydrate.

In the title compound, C(8)H(7)N(3)O(2)·H(2)O, the 2-methyl-5-nitro-1H-benzimidazole mol-ecule, excluding the methyl H atoms, is approximately planar, with a maximum deviation of 0.137 (1) Å. The crystal structure is stabilized by water mol-ecules via N-H⋯O(water), O(water)-H⋯O and O(water)-H⋯N hydrogen bonds, forming sheets parallel to the (100) plane. A short inter-molecular contact between the benzene and imidazole rings, with a centroid-centroid distance of 3.6419 (10) Å, indicates a π-π inter-action.

9-(3,4-Dimeth-oxy-phen-yl)-3,3,6,6-tetra-methyl-4,5,6,9-tetra-hydro-3H-xanthene-1,8(2H,7H)-dione.

The asymmetric unit of the title xanthene compound, C(25)H(30)O(5), contains two mol-ecules in which the pyran ring and the dimeth-oxy-phenyl ring are nearly perpendicular to one another [dihedral angles = 86.81 (8) and 84.45 (9)°]. One of the meth-oxy groups in one mol-ecule is twisted away from the phenyl ring [C-O-C-C torsion angle = -103.40 (16)°]. The pyran ring adopts a boat conformation whereas the two fused cyclo-hexane rings adopt envelope conformations in both mol-ecules. In the crystal, mol-ecules are linked into a three-dimensional network by C-H⋯O hydrogen bonds.

N,N'-Bis(3ß-acet-oxy-5α-cholest-6-yl-idene)hydrazine.

The asymmetric unit of the title compound, C(58)H(96)N(2)O(4), contains two crystallographically independent mol-ecules. All cyclohexane rings are in chair conformations, while the furan ring is in an envelope conformation in one mol-ecule and a twist conformation in the other. Two acetaldehyde and one isobutane groups are disordered over two orientations with refined site occupancies of 0.940 (4):0.060 (4) and 0.791 (7):0.209 (7), respectively. In the crystal, mol-ecules are stacked along the a axis through van der Waals inter-actions.

Removal of pesticides from water and wastewater by different adsorbents: a review.

In this review article, the use of various low-cost adsorbents for the removal of pesticides from water and wastewater has been reviewed. Pesticides may appear as pollutants in water sources, having undesirable impacts to human health because of their toxicity, carcinogenicity, and mutagenicity or causing aesthetic problems such as taste and odors. These pesticides pollute the water stream and it can be removed very effectively using different low-cost adsorbents. It is evident from a literature survey of about 191 recently published papers that low-cost adsorbents have demonstrated outstanding removal capabilities for pesticides.

A second monoclinic polymorph of 3ß-chloro-cholest-5-ene.

The title compound, C(27)H(45)Cl, is a second monoclinic polymorph which crystallizes in the space group P2(1) with four crystallographically independent mol-ecules in the asymmetric unit. The structure was previously reported [Bernal et al. (1940 ▶). Philos. Trans. R. Soc. London Ser. B, 239, 135-182; Vani & Vijayan (1979 ▶). Mol. Cryst. Liq. Cryst.51, 253-264], also in the space group P2(1), but with two unique mol-ecules in the asymmetric unit. As in the previously reported structures, rings A and C in the mol-ecule adopt chair conformations with half-chair conformations for rings B and D. The ring junctions B-C and C-D are trans, whereas the junction A-B is quasi-trans. In the crystal structure, mol-ecules are arranged in a head-to-tail fashion along a and are stacked along the b axis.

11H-Indeno-[1,2-b]quinoxalin-11-one.

In the title compound, C(15)H(8)N(2)O, the fused ring system is approximately planar, with a maximum deviation of 0.039 (1) Å. In the crystal, weak inter-molecular C-H⋯O inter-actions help to establish the packing.

3ß-Chloro-cholest-5-en-7-one.

The title compound, C(27)H(43)ClO, is a steroid derivative composed of a saturated carbon fused-ring framework with an alkyl side chain. The A and C rings have chair conformations and the B and D rings assume half-chair conformations. The cholesterol side chain is fully extended with a gauche, trans conformation of the terminal methyl groups. In the crystal structure, the molecules are aligned in an antiparallel fashion, forming alternate layers. These layers are then linked via C-H⋯O hydrogen bonds, forming a three-dimensional network.

Cholest-5-en-7-one.

In the deca-hydro-phenanthrenone ring system of the title compound, C(27)H(44)O, the two cyclo-hexane rings adopt chair conformations, whereas the cyclo-hexene ring adopts an envelope conformation. The cyclo-pentane ring is twisted. In the crystal structure, mol-ecules are stacked along the a axis, but no significant inter-molecular inter-actions are observed.

2,2,4-Trimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-5-ium perchlorate.

In the title mol-ecular salt, C(12)H(16)N(3)O(2) (+)·ClO(4) (-), the nitro group is close to being coplanar with the benzene ring [dihedral angle = 8.1 (3)°]. The seven-membered ring has a maximum deviation of 0.502 (3) Šat the C atom between the dimethyl- and methyl-substituted C atoms. In the crystal, the components are linked into infinite sheets lying parallel to the bc plane by N-H⋯O and C-H⋯O hydrogen bonds. A short O⋯N contact of 2.896 (4) Šoccurs within the sheets and a short O⋯O contact of 2.608 (4) Šoccurs between the sheets.