Accumulation and translocation of lead in vegetables through intensive use of organic manure and mineral fertilizers with wastewater.

In many countries with wastewater irrigation and intensive use of fertilizers (minerals and organics), heavy metal deposition by crops is regarded as a major environmental concern. A study was conducted to determine the impact of mineral fertilizers, cow manure, poultry manure, leaf litter, and sugarcane bagasse on soil's trace Pb content and edible parts of vegetables. It also evaluated the risk of lead (Pb) contamination in water, soil, and food crops. Six vegetables (Daucus carota, Brassica oleracea, Pisum sativum, Solanum tuberosum, Raphanus sativus, and Spinacia oleracea) were grown in the field under twelve treatments with different nutrient and water inputs. The lead concentrations in soil, vegetables for all treatments and water samples ranged from 1.038-10.478, 0.09346-9.0639 mg/kg and 0.036-0.26448 mg/L, The concentration of lead in soil treated with wastewater in treatment (T6) and vegetable samples was significantly higher, exceeding the WHO's permitted limit. Mineral and organic fertilizers combined with wastewater treatment reduced lead (Pb) concentrations in vegetables compared to wastewater application without organic fertilizers. Health risk indexes for all treatments except wastewater treatment (T6) were less than one. Pb concentrations in mineral fertilizers, cow manure, poultry manure, leaf litter, and sugarcane bagasse treated were determined to pose no possible risk to consumers.

Unveiling the mysteries: Functional insights into hypothetical proteins from Bacteroides fragilis 638R.

Humans benefit from a vast community of microorganisms in their gastrointestinal tract, known as the gut microbiota, numbering in the tens of trillions. An imbalance in the gut microbiota known as dysbiosis, can lead to changes in the metabolite profile, elevating the levels of toxins like Bacteroides fragilis toxin (BFT), colibactin, and cytolethal distending toxin. These toxins are implicated in the process of oncogenesis. However, a significant portion of the Bacteroides fragilis genome consists of functionally uncharacterized and hypothetical proteins. This study delves into the functional characterization of hypothetical proteins (HPs) encoded by the Bacteroides fragilis genome, employing a systematic in silico approach. A total of 379 HPs were subjected to a BlastP homology search against the NCBI non-redundant protein sequence database, resulting in 162 HPs devoid of identity to known proteins. CDD-Blast identified 106 HPs with functional domains, which were then annotated using Pfam, InterPro, SUPERFAMILY, SCANPROSITE, SMART, and CATH. Physicochemical properties, such as molecular weight, isoelectric point, and stability indices, were assessed for 60 HPs whose functional domains were identified by at least three of the aforementioned bioinformatic tools. Subsequently, subcellular localization analysis was examined and the gene ontology analysis revealed diverse biological processes, cellular components, and molecular functions. Remarkably, E1WPR3 was identified as a virulent and essential gene among the HPs. This study presents a comprehensive exploration of B. fragilis HPs, shedding light on their potential roles and contributing to a deeper understanding of this organism's functional landscape.

Study of medicinal plants used in ethnoveterinary medical system in riverine areas of Punjab, Pakistan.

BACKGROUND: The use of medicinal plants to treat various veterinary illnesses has been practiced for millennia in many civilizations. Punjab is home to a diverse ethnic community, the majority of whom work in dairy farming, agriculture, and allied professions and have indigenous practices of treating animal illnesses using native flora. This study was designed to (1) document and preserve information about the applications of medicinal plant species in ethnoveterinary remedies among inhabitants of Punjab, Pakistan, and (2) identify popular plants for disease treatment by quantitative analysis of the obtained data and to assess the pharmacological relevance of these species. METHODS: To collect data from informants (N = 279), questionnaires and semi-structured interviews were used. The ethnoveterinary data were analyzed using principal component analysis, relative frequency citation, fidelity level, relative popularity level, and rank order priority. RESULTS: A total of 114 plant species utilized in the ethnoveterinary medicinal system were found, which were divided into 56 families and used to treat 16 different illnesses. The Poaceae family, with 16 species, was the most common in the region. The most commonly employed growth form in herbal preparation was herb (49%). The most used part in ethnoveterinary remedies was leaves (35%), while powder was the most commonly used way for preparing ethnoveterinary remedies (51 applications). According to principal component analysis, the most typically used species in the research region were grasses. Five grasses (Arundo donax, Desmostachya bipinnata, Eleusine indica, Hordeum vulgare, and Pennisetum glaucum) showed a 100% FL value when used to treat diuretics, helminthiasis, digestive problems, fever, cough, worm infestation, indigestion, galactagogue, oral infections, and genital prolapse. The maximum value of disease cured level (DCL%) was recorded at 87.6% for endo- and ecto-parasitic ailments in the study area. CONCLUSION: This study demonstrates that medicinal plants play an important part in satisfying farmers' animal healthcare demands, making it a feasible practice. The study also provides a wealth of knowledge regarding ethnoveterinary methods for further planning and application, providing an option for farmers who cannot afford allopathic therapy.

A reaction based carbazole-indolium conjugate probe for the selective detection of environmentally toxic ions.

A nucleophilic addition based chemodosimeter was designed and synthesized with a carbazole donor and an indole acceptor. The addition of a cyanide ion to an electron-deficient indole moiety disrupts the acceptor-donor relationship, resulting in noticeable color shifts and spectrum differences in both the absorption and emission profiles. The design has a D-π-A molecular arrangement. Selectivity was investigated in 90% aqueous DMSO solution of probe CI with various anions such as SCN-, PF6-, NO3-, N3-, I-, HSO4-, CN-, H2PO4-, F-, HS-, ClO4-, Cl-, Br-, and AcO-. An intermolecular charge transfer (ICT) band at 506 nm in the UV-visible spectra vanished and the intensity of emission was quenched at 624 nm upon the addition of CN- ions. These outcomes demonstrate the effective nucleophilic addition of cyanide ions to the electron-deficient indole moiety of the probe, resulting in the formation of a new adduct in which the ICT transition is interrupted when π conjugation is blocked. The Job plot, 1H NMR spectroscopy, and HRMS analysis confirmed the formation of a new product. An outstanding response was shown by paper test strips made using probe molecules for the easy detection of cyanide ions in aqueous solutions. Besides, the probe selectively senses cyanide ions in different water samples.

Unveiling the ocular battlefield: Insights into Pseudomonas aeruginosa virulence factors and their implications for multidrug resistance.

The research investigates the virulence factors of Pseudomonas aeruginosa (P. aeruginosa), a pathogen known for its ability to cause human infections by releasing various exoenzymes and virulence factors. Particularly relevant in ocular infections, where tissue degeneration can occur, even after bacterial growth has ceased due to the potential role of secreted proteins/enzymes. Clinical isolates of P. aeruginosa, both ocular (146) and non-ocular (54), were examined to determine the frequency and mechanism of virulence factors. Phenotypic characterization revealed the production of alginate, biofilm, phospholipase C, and alkaline protease, while genotypic testing using internal uniplex PCR identified the presence of Exo U, S, T, Y, and LasB genes. Results showed a significant prevalence of Exo U and Y genes in ocular isolates, a finding unique to Indian studies. Additionally, the study noted that ocular isolates often contained all four secretomes, suggesting a potential link between these factors and ocular infections. These findings contribute to understanding the pathogenesis of P. aeruginosa infections, particularly in ocular contexts, and highlights the importance of comprehensive virulence factor analysis in clinical settings.

Identification, prioritization, and evaluation of RlpA protein as a target against multidrug-resistant Pseudomonas aeruginosa.

According to the World Health Organization, infectious diseases, particularly those caused by multidrug-resistant bacteria (MDR), are projected to claim the lives of 15 million people by 2050. Septicemia carries a higher morbidity and mortality rate than infections caused by susceptible Pseudomonas aeruginosa, and MDR-mediated ocular infections can lead to impaired vision and blindness. To identify and develop a potential drug against MDR P. aeruginosa, we employed in silico reverse genetics-based target mining, drug prioritization, and evaluation. Rare Lipoprotein A (RlpA) was selected as the target protein, and its crystal structure was geometrically optimized. Molecular docking and virtual screening analyses revealed that RlpA exhibits strong binding affinity with 11 compounds. Among these, 3-chlorophthalic acid was evaluated, and subsequent in vitro assays demonstrated significant anti-Pseudomonas activity with negligible cytotoxicity. The compound was further evaluated against both drug-susceptible and MDR P. aeruginosa strains in vitro, with cytotoxicity assessed using an MTT assay. The study demonstrated that 3-chlorophthalic acid exhibits potent anti-Pseudomonas activity with minimal toxicity to host cells. Consequently, this compound emerges as a promising candidate against MDR P. aeruginosa, warranting further investigation.

Ectomycorrhiza and ethylenediurea reduced the impact of high nitrogen and ozone stresses and increased the growth of Cedrus deodara.

Cedrus deodara is the central conifer plant affected by ozone and nitrogen pollutants among forest species worldwide. The growth of C. deodara depends upon the ectomycorrhizal (ECM) association, which is usually disturbed by these factors. This study aims to understand how these factors affect plants at physiological and biochemical levels. Three fungal strain consortiums were inoculated with two-year-old C. deodara seedlings. The stresses of 100 kg N h-1and 100 ppb O3 were applied for six months to study their impact on chlorophyll and antioxidant enzymes (SOD, CAT, and APX). The results showed that C2 (Consortium of Cedrus deodara) positively impacted the growth of selected plant species. The high photosynthesis rate was determined by enhanced chlorophyll content, and C2-treated plants showed high chlorophyll content. Relatively, chlorophyll a and b contents increased significantly in the seedlings treated with Ethylenediurea (EDU) alone and with ozone stress. In addition, a significant difference was observed between EDU and O3-treated plants (14% EDU400-O3 and 23% EDU600-O3) and the control. Overall, antioxidant activities were higher in the treated samples than in the control. The order of SOD activity was C2 (448 U/gFW) and lowest (354.7 U/gFW) in control. APX also showed higher activity in treated plants in C1 ≥ C2 ≥ C3+O3, whereas CAT activity was the highest in C2 treatments. Ozone and nitrogen-stressed plants showed higher activities than EDU-treated plants compared to non-treated ones. Our findings highlight the importance of understanding the signaling effects of numerous precursors. Moreover, an extended investigation of seedlings developing into trees must be conducted to verify the potential of ectomycorrhizal strains associated with C. deodara and comprehend EDU's role as a direct molecular scavenger of reactive toxicants.

Alleviation potential of green-synthesized selenium nanoparticles for cadmium stress in Solanum lycopersicum L: modulation of secondary metabolites and physiochemical attributes.

KEY MESSAGE: Selenium nanoparticles reduce cadmium absorption in tomato roots, mitigating heavy metal effects. SeNPs can efficiently help to enhance growth, yield, and biomolecule markers in cadmium-stressed tomato plants. In the present study, the effects of selenium nanoparticles (SeNPs) were investigated on the tomato plants grown in cadmium-contaminated soil. Nanoparticles were synthesized using water extract of Nigella sativa and were characterized for their size and shape. Two application methods (foliar spray and soil drench) with nanoparticle concentrations of 0, 100, and 300 mg/L were used to observe their effects on cadmium-stressed plants. Growth, yield, biochemical, and stress parameters were studied. Results showed that SeNPs positively affected plant growth, mitigating the negative effects of cadmium stress. Shoot length (SL), root length (RL), number of branches (NB), number of leaves per plant (NL), and leaf area (LA) were significantly reduced by cadmium stress but enhanced by 45, 51, 506, 208, and 82%, respectively, by soil drench treatment of SeNPs. Similarly, SeNPs increased the fruit yield (> 100%) and fruit weight (> 100%), and decreased the days to fruit initiation in tomato plants. Pigments were also positively affected by the SeNPs, particularly in foliar treatment. Lycopene content was also enhanced by the addition of NPs (75%). Furthermore, the addition of SeNPs improved the ascorbic acid, protein, phenolic, flavonoid, and proline contents of the tomato plants under cadmium stress, whereas stress enzymes also showed enhanced activities under cadmium stress. It is concluded from the present study that the addition of selenium nanoparticles enhanced the growth and yield of Cd-stressed plants by reducing the absorption of cadmium and increasing the stress management of plants.

The Glycine soja cytochrome P450 gene GsCYP82C4 confers alkaline tolerance by promoting reactive oxygen species scavenging.

Recent studies have demonstrated the crucial role of Cytochrome P450 enzymes (CYPs) in the production of secondary metabolites, phytohormones and antioxidants in plants. However, their functional characterization specifically under alkaline stress remains elusive. CYP82C4 was the key gene screened from a family of wild soybean CYPs in our previous studies. The aim of this present study was to clone the Glycine soja GsCYP82C4 gene and characterize its functions in Arabidopsis and Glycine max. The results showed that the GsCYP82C4 gene displayed a high expression in different plant tissues at mature stages compared to young stages. Further, higher temporal expression of the GsCYP82C4 gene was noted at 6, 12 and 24 h time points after alkali treatment in leaves compared to roots. In addition, overexpression of GsCYP82C4 improved alkaline stress tolerance in Arabidopsis via increased root lengths and fresh biomass and strengthened the antioxidant defense system via a reduction in superoxide radicals in transgenic lines compared to wild type (WT) and atcyp82c4 mutants. Further, the expression levels of stress-related marker genes were up-regulated in GsCYP82C4 OX lines under alkali stress. The functional analysis of GsCYP82C4 overexpression in soybean displayed better hairy root growth, increased fresh weight, higher antioxidant enzyme activities and reduced lipid peroxidation rates in OX lines compared to the soybean WT (K599) line. In total, our study displayed positive roles of GsCYP82C4 overexpression in both Arabidopsis and Glycine max to alleviate alkaline stress via altering expression abundance of stress responsive genes, stronger roots, higher antioxidant enzyme activities as well as reduced rates of lipid peroxidation and superoxide radicals.

Molecular analysis to identify novel potential biomarkers as drug targets in colorectal cancer therapy: an integrated bioinformatics analysis.

Colorectal cancer (CRC) is a heterogeneous disease that requires new diagnostic and prognostic markers. Integrated bioinformatics approach to identify novel therapeutic targets associated with CRC. Using GEO2R identified DEGs in CRC, and Funrich software facilitated the visualization of DEGs through Venn diagrams. From a total of 114 enhanced DEGs, potential hub genes were further filtered based on their nodal strength and edges using STRING database. To gain insights into the functional roles of these hub genes, gene ontology and pathway enrichment were conducted thorough g: profiler web server. Subsequently, overall survival plots from GEPIA and oncogenic predictive functions like mRNA expressions for stages and nodal metastasis were employed to identify hub genes in CRC patient samples. Additionally, the cBioPortal and HPA databases also revealed genetic alterations and expression levels in these hub genes in CRC patients, further supporting their involvement in colorectal cancer. Gene expression by RT-PCR shows upregulation of hub genes in HT-29 cells. Finally, our integrated bioinformatic analysis revealed that ABCE1, AURKA, HSPD1, PHKA1, CDK4, and YWHAE as hub genes with potential oncogenic roles in CRC. These genes hold promise as diagnostic and prognostic markers for colorectal tumorigenesis, providing insights into targeted therapies for improved patient outcomes.

Synthesis of a New Series of Anthraquinone-Linked Cyclopentanone Derivatives: Investigating the Antioxidant, Antibacterial, Cytotoxic and Tyrosinase Inhibitory Activities of the Mushroom Tyrosinase Enzyme Using Molecular Docking.

Purpose: New bioactive anthraquinone derivatives are investigated for antibacterial, tyrosinase inhibitory, antioxidant cytotoxic activity, and molecular docking. Methods: The compounds were produced using the grindstone method, yielding 69 to 89%. These compounds were analyzed using IR, 1H, and 13C NMR and elemental and mass spectral methods. Additionally, the antibacterial, antioxidant, and tyrosinase inhibitory activities of all the synthesised compounds were evaluated. Results: Compound 2 showed remarkable tyrosinase inhibition activity, with an (IC50: 13.45 µg/mL), compared to kojic acid (IC50: 19.40 µg/mL). It also exhibited moderate antioxidant and antibacterial activities with respect to the references BHT and ampicillin, respectively. Kinetic analysis revealed that the tyrosinase inhibitory activity of compound 2 was non-competitive and competitive, whereas that of compound 1 was low. All compounds (1-8) were significantly less active than doxorubicin (LC50: 0.74±0.01µg/mL). However, compound 2 affinity for the 2Y9X protein was lower than kojic acid, with a lower docking score (-8.6 kcal/mol compared to (-4.7 kcal/mol), making it more effective. Conclusion: All synthesized compounds displayed remarkable antibacterial, tyrosinase inhibitory, antioxidant, and cytotoxic activities, with compound 2 showing exceptional potency as a multitarget agent. Anthraquinone substituent groups may offer the potential for the development of treatments. The derivatives were synthesized using the grindstone method, and their antibacterial, antioxidant, tyrosinase inhibitory, and cytotoxic activities were inspected. Molecular docking and molecular dynamics simulations were performed using compound 2 and kojic acid to validate the results and confirm the stability of the compounds.

Synthesis and Characterization of Short α and ß-Mixed Peptides with Excellent Anti-Lipase Activities.

Obesity is a source of significant pathologies and deadly diseases, including heart disease, diabetes, and cancer. One of the most intriguing strategies in the hunt for new anti-obesity medications is the inhibition of pancreatic lipase (PL). This study presents a novel application of short α and ß-mixed peptides as pancreatic lipase inhibitors. These peptides were synthesized in the solution phase and characterized using FTIR and 1H-NMR. L-proline is present in a high percentage of natural anti-lipase peptides and was used as a ß-amino acid in this study to enhance anti-lipase activity and proteolytic stability. Moreover, L-α-proline was converted to ß-amino acid derivatives using the Arndt-Eistert method with the advantage of stereo control at the α-carbon. The synthesized peptides with anti-lipase activity are N-Boc-ß-Pro-Gly-OBz (93%), N-Boc-O-Bz-Tyr-ß-Pro-ß-Pro-Gly-OBz (92%), N-Boc-O-Bz-Tyr-ß-Pro-COOH (91%), N-Boc-Phe-ß-Pro-OCH3 (90%), and N-Boc-O-Bz-Tyr-ß-Pro-OCH3 (89%). These peptides may function as lead molecules for further modification to more significant molecules, which can help control obesity.

Exploring marine Lactobacillus and its protein for probiotic-based oral cancer therapy.

Cancer is a life-threatening malignancy and one of the leading global causes of human mortality. New approaches are required for cancer therapy due to the unique properties of cancer cells and the side effects of chemotherapy. Probiotics have gained significant attention in the prevention and treatment of various diseases, including cancer. Therefore, the current study aimed to investigate the anti-cancer effects of probiotics, such as marine Lactobacillus species and their proteins. Five marine Lactobacillus species were isolated and identified from the Tamil Nadu Mangrove Pichavaram (TLMP) forest and named TLMP1, TLMP2, TLMP3, TLMP4, and TLMP5. The Lactobacillus isolates, and their proteins were administered to male golden Syrian hamsters. Tumor formation was effectively controlled in hamsters treated with crude Lactobacillus, extending their lifespan. Additionally, Lactobacillus proteins demonstrated an inhibitory effect on tumor formation in the treated group compared to the control. Molecular docking analysis revealed that Lactobacillus proteins interacted significantly with the cAMP-dependent protein kinase catalytic subunit alpha. Amino acid residues LYS791, MET793, ARG841, ARG842, and LEU844 were involved in active site binding and played a crucial role in inhibiting cAMP-dependent protein kinase.

Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds.

Nonlinear optical (NLO) switchable materials play a crucial role in the fields of electronics and optoelectronics. The selection of an appropriate switching approach is vital in designing such materials to enhance their NLO response. Among various approaches, thermos-switching materials have shown a 4-fold increase in NLO response compared to other photo-switching materials. In this study, we computationally investigated the geometric, electronic, and nonlinear optical properties of reversible lactone-based thermochromic compounds using the ωB97XD/6-311+G (d,p) level of theory. Molecular orbital studies are employed to analyze the electronic properties of the close and open isomers of these compounds, while time-dependent density functional theory (TD-DFT) analysis is utilized to evaluate their molecular absorption. Our findings reveal that the π-electronic conjugation-induced delocalization significantly influences the ON-OFF switchable nonlinear optical response of the lactone-based thermochromic compounds. Notably, among all compounds, the open isomer of lactone 2 exhibits the highest hyperpolarizability value (6596.69 au). Furthermore, we extended our analysis to investigate the frequency-dependent second and third-order hyperpolarizabilities. The most pronounced frequency-dependent NLO response is observed at 532 nm. Additionally, we calculated the refractive index of these thermochromic compounds to further assess their nonlinear optical response. The open isomer of lactone 1 demonstrates the highest refractive index value (3.99 × 10-14 cm2/W). Overall, our study highlights the excellent potential of reversible thermochromic compounds as NLO molecular thermos-switches for future applications.

Ultrasonic extraction of Moringa oleifera seeds polysaccharides: Optimization, purification, and anti-inflammatory activities.

Natural polysaccharides exhibit numerous beneficial properties, such as antioxidant, antitumor, hypoglycemic, and hypolipidemic activities. Moringa oleifera seeds are of high dietary and therapeutic value which drew a lot of attention. However, the regulation effect on anti-inflammatory activity of polysaccharides remains to be studied. Herein, novel bioactive polysaccharides (MOSP-1) were extracted from Moringa oleifera seeds, and the anti-inflammatory properties of MOSP-1 were uncovered. Ultrasound-assisted extraction (UAE) was used to prepare the polysaccharides with optimized conditions (70 °C, 43 min, and liquid-solid-ratio 15 mL/g). Then, DEAE-Sepharose Fast Flow columns were applied to isolate and purify MOSP-1. Rhamnose, arabinose, galactose, and glucose were identified as the monosaccharide constituents of MOSP-1, with a molecular weight of 5.697 kDa. Their proportion in molarity was 1:0.183:0.108:0.860 and 8 types of glycosidic linkages were discovered. Bioactive assays showed that MOSP-1 possessed scavenging activities against DPPH and ABTS radicals, confirming its potential antioxidation efficacy. In vitro experiments revealed that MOSP-1 could reduce the expression of inflammation-related cytokines, inhibit the activation of ERK, JNK, and p38 (the MAPK signaling pathway), and enhance phagocytic functions. This study indicates that polysaccharides (MOSP-1) from Moringa oleifera seeds with anti-inflammatory properties may be used for functional food and pharmaceutical product development.

Counterion Association of Ionic Drugs with Sodium Tetradecyl Sulfate in the Aqueous Medium.

This work highlighted the counterion association of diphenhydramine hydrochloride (DPC) and chlorpheniramine maleate (CPM) with anionic sodium tetradecyl sulfate (STS) by conductivity, fluorescence, and UV spectrophotometer measurements. The presence of drugs and the formation of premicellar aggregates of STS were highlighted. The modified Corrin-Harkins CH approaches assessed the STS counterion binding values B = 0.300 for DPC and 0.379 for CPM in the aqueous media at 25 °C. The counterion binding constant (ßc) and Gibb's free energy of micellization (ΔGmic°) were increased and became more negative, suggesting that the drug-surfactant interaction was controlled by electrostatic interaction. Furthermore, the spectral study evaluated that the three isosbestic points for CPM and one isosbestic point for DPC in the STS micelles were observed, which confirmed that CPM was more binding than DPC with the STS micelles. The differential absorbance spectra study was applied to UV spectra to determine the binding constants (Kb) of 2.232 and 2.837 and partition coefficients (Kx) of 286.64 and 3209.21 for DPC and CPM in the presence of STS micelles. The findings demonstrated that the CPM molecules have been associated with the Palisade layer of the STS micelles, and the DPC molecules were bound to the Stern layer of the STS micelles. Finally, we came to the conclusion that ionic drugs could improve the micellization capabilities of surfactants, which might be useful for choosing the best excipients for pharmaceutical applications.

Alternative Approach to Access 5-Hydroxy-1H-pyrrol-2-(5H)-ones from Base-Induced Tandem Intramolecular Cyclization of Sulfur Ylide with Ketones and 1,3-Hydroxy Rearrangement.

An easily adaptable protocol for the preparation of 5-hydroxy-1H-pyrrol-2(5H)-ones from readily available starting materials has been reported. The reaction of sulfur ylides with carbonyl compounds is a common approach to synthesizing epoxides. Alternatively, we have developed a method with mild reaction conditions wherein sulfur ylide underwent an intramolecular cyclization with a ketonic carbonyl group in a highly efficient way and was followed by 1,3-hydroxy rearrangement to produce 5-hydroxy-1H-pyrrol-2(5H)-ones in excellent yields. The present method offers a straightforward approach to synthesize 5-hydroxy-1H-pyrrol-2(5H)-ones from sulfur ylides without the aid of transition metal in one-pot operation, which involves sequential cyclization and rearrangement reaction. The formation of 5-hydroxy-1H-pyrrol-2(5H)-ones is supported by different spectroscopic techniques, including X-ray crystallographic data and 2D NMR studies (COSY, HSQC, HMBC, and DEPT).

Unveiling the Potential of B3O3 Nanoflake as Effective Transporter for the Antiviral Drug Favipiravir: Density Functional Theory Analysis.

In this study, for the first time, boron oxide nanoflake is analyzed as drug carrier for favipiravir using computational studies. The thermodynamic stability of the boron oxide and favipiravir justifies the strong interaction between both species. Four orientations are investigated for the interaction between the favipiravir and the B3O3 nanoflake. The Eint of the most stable orientation is -26.98 kcal/mol, whereas the counterpoise-corrected energy is -22.59 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are performed to obtain insights about the behavior and the types of interactions that occur between B3O3 nanoflake and favipiravir. The results indicate the presence of hydrogen bonding between the hydrogen in the favipiravir and the oxygen in the B3O3 nanoflake in the most stable complex (FAV@B3O3-C1). The electronic properties are investigated through frontier molecular orbital analysis, dipole moments and chemical reactivity descriptors. These parameters showed the significant activity of B3O3 for favipiravir. NBO charge analysis transfer illustrated the charge transfer between the two species, and UV-VIS analysis confirmed the electronic excitation. Our work suggested a suitable drug carrier system for the antiviral drug favipiravir, which can be considered by the experimentalist for better drug delivery systems.

Bandgap Narrowing of BaTiO3-Based Ferroelectric Oxides through Cobalt Doping for Photovoltaic Applications.

Following the finding of power conversion efficiency above the Shockley-Queisser limit in BaTiO3 (BTO) crystals, ferroelectric oxides have attracted scientific interest in ferroelectric photovoltaics (FPV). However, since ferroelectric oxides have a huge bandgap (>3 eV), progress in this sector is constrained. This paper proposes and demonstrates a new ferroelectric BaTi1-xCoxO3 powder (0 ≤ x ≤ 0.08), abbreviated as BTCx, that exhibited a bandgap decrease with increased Co content. Notably, changing the composition from x = 0.0 to 0.08 caused the system to show a bandgap drop from 3.24 to 2.42 eV. The ideal design with x = 0.08 displayed an abnormal PV response. Raman spectroscopy measurements were used to investigate the cause of the bandgap decrease, and density functional theory was used to interpret the analyzed results. According to our findings, Co2+ doping and oxygen octahedral distortions enhance bandgap reduction. This research sheds light on how bandgap tuning developed and laid the way for investigating novel low-bandgap ferroelectric materials for developing next-generation photovoltaic applications.

Cu (II)-catalyzed: synthesis of imidazole derivatives and evaluating their larvicidal, antimicrobial activities with DFT and molecular docking studies.

This paper deals with the evaluation of novel imidazole molecules for their antimicrobial and larvicidal activities. A series of imidazole derivatives 1(a-f) and 2(a-e) were prepared by the Mannich base technique using a Cu(II) catalyst. The Cu(phen)Cl2 catalyst was found to be more effective than other methods. FTIR, elemental analyses, mass spectrometry, 1H NMR, and 13C NMR spectroscopy were performed to elucidate the structures of the synthesised compounds. Antimicrobial and larvicidal activities were investigated for all compounds. The antibacterial activity of compounds (2d) and (2a) were highly active in S.aureus (MIC: 0.25 µg/mL) and K.pneumoniae (MIC: 0.25 µg/mL) compared to ciprofloxacin. Compound (1c) was significantly more effective than clotrimazole in C.albicans (MIC: 0.25 µg/mL). Molecular docking studies of compound 2d showed a higher binding affinity for the 1BDD protein (- 3.4 kcal/mol) than ciprofloxacin (- 4.4 kcal/mol). Compound 1c had a higher binding affinity (- 6.0 kcal/mol) than clotrimazole (- 3.1 kcal/mol) with greater frontier molecular orbital energy and reactivity properties of compound 1c (∆E gap = 0.13 eV). The activity of compound 1a (LD50: 34.9 µg/mL) was more effective in the Culex quinquefasciatus than permethrin (LD50: 35.4 µg/mL) and its molecular docking binding affinity for 3OGN protein (- 6.1 kcal/mol). These newly synthesised compounds can act as lead molecules for the development of larvicides and antibiotic agents.