Unveiling Intramolecular [3+2] Cycloaddition Reactions Leading to Functionalized Heterocycles in the Light of Molecular Electron Density Theory.

The relative reactivity and cis/trans selectivity of the intramolecular [3+2] cycloaddition (IM32CA) reactions of nitrile oxide (NO), azide (AZ), nitrile sulfide (NS) and nitrile ylide (NY), leading to functionalized heterocycles are studied within the Molecular Electron Density Theory. The kinetically controlled IM32CA reactions are predicted to be cis stereospecific, while the reaction feasibility follows the order NY > NS > NO > AZ with the respective activation Gibbs free energies of 13.7, 17.

Multifunctional silver nanoparticle embedded eri silk cocoon scaffolds against burn wounds-associated infection.

Antimicrobial wound dressings offer enhanced efficacy compared to conventional dressing platforms by limiting bacterial infections, expediting the healing process, and creating a barrier against additional wound contamination. The use of silk derived from silkworm cocoons in wound healing applications is attributed to its exceptional characteristics. Compared to mulberry silk, sericin from non-mulberry cocoons has higher water exchange mobility and moisture retention.

Exploring nonlinear optical properties in a hybrid dihydrogen phosphate system: an experimental and theoretical approach.

Context: The controlled slow evaporation process conducted at room temperature has produced a novel hybrid material denoted as (2-hydroxyethyl) trimethylammonium dihydrogen phosphate [2-HDETDHP] (CHNO, HPO), synthesized through the solution growth method. X-ray crystallography analysis reveals a triclinic structure with a filling rate of P and a Z value of 2. This hybrid material displays noteworthy absorption characteristics in the middle and far ultraviolet regions.

The redescription of Malerisaurus robinsonae (Archosauromorpha: Allokotosauria) from the Upper Triassic lower Maleri Formation, Pranhita-Godavari Basin, India.

Allokotosauria, a clade of non-archosauriform archosauromorphs with a broad diversity of body plans, plays a crucial role in better understanding the evolutionary history of early diverging stem-archosaurs. Here we provide a detailed redescription of Malerisaurus robinsonae, a malerisaurine allokotosaur from the middle Carnian-lowermost Norian lower Maleri Formation, Pranhita-Godavari Basin, India. The new anatomical information available from recently discovered and well-preserved skeletons of various allokotosaurs, such as Azendohsaurus madagaskarensis, Shringasaurus indicus, Puercosuchus traverorum, and Malerisaurus-like taxa, and their comparison with Malerisaurus robinsonae enriches our understanding of the anatomy of this species.

Investigation of the interaction of thymine drugs with BeO and CaO nanocages: A quantum chemical study.

Based on the DFT in a Wb97xd/6-311+G* level of theory, the interaction of thymine derivatives with BeO and CaO nanocages was investigated. It was found that adsorption energies of thymine molecules on the Be/Ca-O surface was around -43.16, -60.

Time series analysis of groundwater quality at selected sites of Purba and Paschim Burdwan, West Bengal, India.

The Water Quality Index (WQI) is used to monitor the health and usability of a water body. In this study, we aimed to construct time series prediction models using groundwater WQI (GW-WQI) at four sites: IISCO-Asansol, Durgapur Town, Burdwan University, and Burdwan Station. While statistical spatio-temporal analysis has been reported earlier, no time series analysis of the data or predictive modelling has been done.

An Overview on the Zoonotic Aspects of COVID-19.

Disruption of pristine natural habitat has a strong positive correlation with this increase in pandemics and thus, the zoonotic aspects are the most important part to uncover scientifically. On the other hand, containment and mitigation are the two basic strategies to stop a pandemic. The route of infection is of utmost importance for any pandemic and often left behind in combating the fatalities in real time.

DFT analysis on the adsorption of melamine in Ga-N/P nanocages: solvent effects, SERS analysis, reactivity properties.

Due to its negative effects on people, melamine contamination in food products are detected and filtered. Amongst several sensory schemes for the screening of melamine poisoning, one of the most promising techniques is the use of nanomaterial based sensing for real time applicability in industries. In the current work, we have looked into the way melamine binds to Ga-N/P nanocages.

Theoretical study of glycoluril by highly symmetrical magnesium oxide MgO nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study.

Using metal substrates that are nanoscale in size, surface-enhanced Raman scattering (SERS) is a technique for enhancing the Raman signal of biomolecules. Numerous industries including sensing materials, adsorption and medical devices, use nanomaterials like nanocages and nanoclusters. To discover a possible novel sensor platform involving a small metal cluster and a curved rigid substrate, we used density functional theoretical (DFT) simulations to explore the adsorption of glycoluril (GLC), a prospective drug intermediate, on a pure magnesium oxide cage (MgO).

Evolutionary algorithm based approach for solving transportation problems in normal and pandemic scenario.

In recent times, COVID-19 pandemic has posed certain challenges to transportation companies due to the restrictions imposed by different countries during the lockdown. These restrictions cause delay and/ or reduction in the number of trips of vehicles, especially, to the regions with higher restrictions. In a pandemic scenario, regions are categorized into different groups based on the levels of restrictions imposed on the movement of vehicles based on the number of active cases (i.

Expression profile, transcriptional and post-transcriptional regulation of genes involved in hydrogen sulphide metabolism connecting the balance between development and stress adaptation in plants: a data-mining bioinformatics approach.

Recent research focused on novel aspects of sulphur and sulphur-containing molecules in fundamental plant processes has highlighted the importance of these compounds. Currently, the focus has shifted to the efficacy of hydrogen sulphide (H S) as signalling compounds that regulate different development and stress mitigation in plants. Accordingly, we used an in silico approach to study the differential expression patterns of H S metabolic genes at different growth/development stages and their tissue-specific expression patterns under a range of abiotic stresses.

Study of biochemical factors in assessing air pollution tolerance index of selected plant species in and around Durgapur industrial belt, India.

Increasing levels of pollution put plants under stress, leading to changes in their biochemical factors, which can be measured using the pollution tolerance index (APTI). APTI is a measure of environmental stress on flora, and it is calculated using four parameters (chlorophyll, ascorbic acid, relative water content, and pH). Earlier work in the same belt showed a positive correlation between stress and APTI but concentrated on woody trees only.

Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis.

The mechanism and regioselectivity of [3+2] cycloaddition (32CA) reactions of benzonitrile oxide with ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol has been studied in gas phase and in acetonitrile, ethyl acetate and tetrahydrofuran using the B3LYP functional in connection with 6-31G(d) basis set. The 32CA reactions followed one-step mechanism with asynchronous TSs. The calculated global electron density transfer (GEDT) at the TSs showed electronic flux from benzonitrile oxide to ethyl trans-cinnamate and ethyl crotonate, while the electronic flux from trans-2-penten-1-ol to benzonitrile oxide was predicted, in complete agreement with the Conceptual Density Functional Theory (CDFT) indices.

Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective.

The [3 + 2] cycloaddition (32CA) reactions of 1-pyrroline-1-oxide with -vinyl nucleobases leading to bicyclic N,O nucleoside analogues have been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. These non-polar zwitterionic type 32CA reactions take place through a mechanism with minimal global electron density transfer (GEDT) at the TSs and the / approach mode as the energetically favoured reaction path. The 32CA reactions of vinyl nucleobases with thymine and cytosine substituents respectively show the activation enthalpies of 15.

Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines.

The [3+2] cycloaddition (32CA) reaction of benzonitrile oxide to α-methylene cyclopentanone and propionitrile oxide to γ-methyl-α-methylene-γ-butyrolactone, yielding regio- and stereochemically defined spiroisoxazolines, has been studied at the MPWB1K/6-311G(d,p) computational level. These processes proceed by a one-step mechanism through asynchronous transition states. Ortho regioselectivity and anti diastereofacial selectivity are predicted in complete agreement with the experimental outcomes.

Choice of Explant for Plant Genetic Transformation.

Particle bombardment or biolistic transformation is an efficient, versatile method. This method does not need any vector for the gene transfer and is not dependent on the cell type, species, and genotype. The success of any transformation technique depends on the starting experimental materials or the explants.

Acute toxicity assessment of arsenic, chromium and almix 20WP in Euphlyctis cyanophlyctis tadpoles.

Heavy metals and herbicide are gaining serious environmental concern in aquatic toxicology due to its adverse effects on aquatic organisms especially amphibians. Accordingly, present study first time evaluated the acute toxicity of two heavy metals [arsenic (As) and chromium (Cr)] and a herbicide (Almix) to Indian skittering frog tadpole, Euphlyctis cyanophlyctis. The LC values of As, Cr and Almix for 24, 48, 72 and 96 h were 73.

A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin.

The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C⁻C double bond, with -bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computational level. Analysis of the conceptual density functional theory (CDFT) reactivity indices and the global electron density transfer (GEDT) account for the non-polar character of this 32CA reaction, which presents an activation enthalpy of 13.3 kcal·mol.

Histopathological and Ultrastructural Alterations in Some Organs of Exposed to Glyphosate-based Herbicide, Excel Mera 71.

was exposed to glyphosate-based herbicide Excel Mera 71 for 30 days under field and laboratory conditions to investigate the histopathological and ultrastructural responses in gill, liver, and kidney. Gill displayed degenerative changes in the pillar cells of gill epithelium, curling of secondary lamella, and appearance of globular structure in laboratory condition under light microscopy. Scanning electron microscopic (SEM) observations revealed loss of microridges, disappearance of normal array of microridges, and damage in stratified epithelial cells under both the conditions, while severe vacuolation and necrosis were prominent under transmission electron microscopic (TEM) study in the laboratory condition.

Antibacterial efficacy of leaf extracts of Combretum album Pers. against some pathogenic bacteria.

Background: Plant derived medicines show significant contributions to mankind in treating infections of pathogenic bacteria. Recently plants are used in pharmaceutical industries for novel drug preparations because to ensure efficacy and safety as synthetic antibiotics are threatened for their multidrug resistance. The present study aimed at finding antibacterial potential of aqueous and ethanolic leaf extracts of Combretum album.

Acute Toxicity and Oxidative Stress Responses in Tadpole of Skittering Frog, Euphlyctis cyanophlyctis (Schneider, 1799) to Sodium Fluoride Exposure.

This study evaluated the acute toxicity and oxidative stress responses to sodium fluoride (NaF) exposure in tadpoles of the skittering frog, Euphlyctis cyanophlyctis (Schneider 1799). The 96 h LC value was found to be 647 mg/L. Biochemical tests were conducted at 10%, 20%, 30%, 40%, 50%, 60%, 70% and 80% of the 96 h LC dose.

Phylogenetic study based on 28S rRNA gene sequencing of isolated from the filaria endemic areas of Bankura district, West Bengal, India.

Lymphatic filariasis is one of the major public health concern in India, and Bankura district of West Bengal is one of the main filaria prone area of the country. is the causative organism and is the main vector of lymphatic filariasis in India. In the present study, infection and infectivity rate of filarial vector were determined.

Evaluation of metal contamination and phytoremediation potential of aquatic macrophytes of East Kolkata Wetlands, India.

Objectives: The present study analyzes metal contamination in sediment of the East Kolkata Wetlands, a Ramsar site, which is receiving a huge amount of domestic and industrial wastewater from surrounding areas. The subsequent uptake and accumulation of metals in different macrophytes are also examined in regard to their phytoremediation potential.

Methods: Metals like cadmium (Cd), copper (Cu), manganese (Mn), and lead (Pb) were estimated in sediment, water and different parts of the macrophytes and .

Toxic effects of glyphosate-based herbicide, Excel Mera 71 on gill, liver, and kidney of under laboratory and field conditions.

The effects of glyphosate-based herbicide Excel Mera 71 under field and laboratory conditions were investigated to evaluate the pathological symptoms through light and electron microscopic study in the gill, liver, and kidney of (Bloch) for a period of 30 days. Histological alterations like hypertrophy and fusion in secondary lamellae, damage in chloride cells were more prominent in laboratory conditions under light microscopy. Topological changes such as complete loss of microridges, swelling, and irregular arrangement of microridges in the gills were prominent under scanning electron microscopic study under laboratory conditions.

Antioxidant activity and structural features of Cinnamomum zeylanicum.

The antioxidants in food materials have recently attracted researchers' attention because many reports have shown that the oxidative stress is closely related to the aging process of the cells and acts as a trigger to various diseases including cancer. Since reactive oxygen species (ROS) is involved in initiating and promoting several diseases such as cancer and cardiovascular events, this study was designed to evaluate the antioxidant capacity of pectic polysaccharides extracted from the bark of Cinnamomum zeylanicum, locally known as Daruchini. An arabinogalactan (A), one partly methyl esterified galacturonic acid (B) and a neutral glucan (C) were isolated.