Exploring structural, magnetic, and catalytic diversity in tetranuclear {CuO} cubane cores and a dinuclear complex derived from closely related ligand systems.

The coordination compounds featuring a {CuO} core, typically bridged by hydroxo or alkoxo groups, are particularly intriguing due to their notable magnetic properties and catalytic activity. In this study, we explored the synthesis and characterization of four new Schiff base ligands and their subsequent complexation with Cu salts, which resulted in the formation of three tetranuclear complexes: [Cu(L)]·2HO (1), [Cu(L)(HL)](Cl)(NO)·5HO (2), and [Cu(L)] (3), as well as one dinuclear complex: [Cu(L)] (4). These tetranuclear complexes all feature a {CuO} core, but with differing coordination environments around the Cu centers.

Promising antiviral inhibitors against lumpy skin disease: A vetinformatics approach.

Background: Lumpy skin disease (LSD) is a transboundary virus disease that mostly affects cattle. It has recently been reported all over the world, which highlights the need for efficient control methods. LSD poses serious economic dangers worldwide.

Computational and biochemical characterization of the immobilized esterase of Salinicoccus roseus for pesticide degradation.

The continuous exposure of chemical pesticides in agriculture, their contamination in soil and water pose serious threat to the environment. Current study used an approach to evaluate various pesticides like Hexaconazole, Mancozeb, Pretilachlor, Organophosphate and λ-cyhalothrin degradation capability of esterase. The enzyme was isolated from Salinicoccus roseus.

Supramolecular Dimeric Mn Complexes: Synthesis, Structure, Magnetic Properties, and Catalytic Oxidation Studies.

In this study, a tetradentate Schiff-base ligand (HL), synthesized by the condensation of ethylenediamine with 2-hydroxy-3-methoxy-5-methylbenzaldehyde, was reacted with either manganese salts or manganese salts in the presence of various pseudohalides in methanol. This reaction resulted in the formation of five mononuclear Mn complexes: [Mn(L)(HO)](NO)·1/2HO·1/2CHOH (), [Mn(L)(HO)](ClO)·HO (), [Mn(L)(N)(HO)]·1/3HO (), [Mn(L)(NCS)(HO)] (), and [Mn(L)(HO)](dca) () (where dca is dicyanamide ion). X-ray crystallography revealed that the Mn centers adopt a hexa-coordinate pseudo-octahedral geometry, where the equatorial plane is constructed with phenoxo oxygen and imine nitrogen atoms from the Schiff base ligand, while the axial positions are occupied by water molecules or a combination of water and pseudohalides.

Preference for excited state imine-amine isomerisation over enol-keto isomerisation: spectroscopic exploration and quantum chemical calculations.

In this article, the photophysical properties of ethyl-3-(benzo[D]thiazol-2-yl)-5-chloro-2-hydroxybenzoate (EBTCH) and ethyl-3-(benzo[D]oxazol-2-yl)-5-chloro-2-hydroxybenzoate (EBOCH) have been explored spectroscopically along with quantum chemical calculations. From a structural viewpoint, both molecules have two proton acceptor sites (thiazole/oxazole N atom and ester O atom) and a common proton donor site (phenolic -OH) connected by a six-membered H-bonding ring capable of both imine-amine and enol-keto photoisomerisation. Steady state absorption and emission spectra and time-resolved fluorescence characteristics of EBTCH and EBOCH and a comparison with the spectral data of controlled compounds 2-(benzo[D]thiazol-2-yl)-4-chlorophenol (BTCP), 2-(benzo[D]oxazol-2-yl)-4-chlorophenol (BOCP) and ethyl 5-chloro-2-hydroxybenzoate (ECHB) support the preference for imine-amine isomerisation over enol-keto isomerization in the excited state.

β-d-Ribofuranose as a Core with a Phosphodiester Moiety as the Enzyme Recognition Site for Codrug Development.

An ideal codrug design should be able to control drug release, offer selectivity during drug delivery, and break down into non-toxic fragments after biodegradation. Our design incorporates d-ribofuranose as the core, with carbamate and carbonate groups as linking joints, a phosphodiester moiety as an enzyme recognition site, and lenalidomide and paclitaxel as the constituent drugs. The codrug synthesis involves seven steps with a 33% overall yield.

Larvicidal activity of β-Citral: An In-vitro and In-silico study to understand its potential against mosquito.

Tropical and subtropical regions face millions of deaths from mosquito-borne illnesses yearly. Insecticides prevent transmission but pose health risks like dermatitis and allergies. The primary objective was to mitigate the recurring dependence on synthetic insecticides, thereby curbing the development of mosquito resistance.

The effect of co-ligands on the performance of single-molecule magnet behaviours in a family of linear trinuclear Zn-Dy-Zn complexes with a compartmental Schiff base.

We present herein magneto-structural studies of three heterometallic ZnDy complexes: [ZnDy(L)Cl(HO)](ClO)·4HO (1), [ZnDy(L)Br(HO)](ClO)·4HO (2) and [ZnDy(L)(OAc)I(HO)]I·4HO (3), utilizing a new Schiff base ligand, ,-bis(3-methoxy-5-methylsalicylidene)-1,2-diaminocyclohexane (HL). Complexes 1 and 2 exhibit remarkable magnetic relaxation behaviour with relatively high energy barriers in zero field (: 244 K for 1 and 211 K for 2) and notable hysteresis temperatures, despite the low local geometric symmetry around the central Dy ions. The SMM performance of these complexes is further enhanced under an applied magnetic field, with increasing to 309 K for 1 and 269 K for 2, positioning them as elite members within the Zn-Dy SMM family.

Development of a laboratory-based model to study the interaction between nutrients and Vibrio cholerae and predicting the spread of cholera outbreaks in the Indian subcontinent.

Cholera is an infectious disease that is transmitted through contaminated water. The disease includes a long back history of epidemics. Despite the numerous hygiene and prevention techniques that have been developed for Cholera, outbreaks of cholera are still reported worldwide.

Chemical fixation of atmospheric CO in tricopper(II)-carbonato complexes with tetradentate N-donor ligands: reactive intermediates, probable mechanisms, and catalytic and magneto-structural studies.

In the present era, the fixation of atmospheric CO is of significant importance and plays a crucial role in maintaining the balance of carbon and energy flow within ecosystems. Generally, CO fixation is carried out by autotrophic organisms; however, the scientific community has paid substantial attention to execute this process in laboratory. In this report, we synthesized two carbonato-bridged trinuclear copper(II) complexes, [Cu(L1)(μ-CO)](ClO) (1) and [Cu(L2)(μ-CO)](ClO) (2) atmospheric fixation of CO starting with Cu(ClO)·6HO and easily accessible pyridine/pyrazine-based N donor Schiff base ligands L1 and L2, respectively.

Synthesis and anticancer properties of novel dolastatin 10 analogs featuring five-membered heterocyclic rings with a linkable group at the C-terminus.

Dolastatin 10 (Dol-10), a natural marine-source pentapeptide, is a powerful antimitotic agent regarded as one of the most potent anticancer compounds found to date. Dol-10 however, lacks chemical conjugation capabilities, which restricts the feasibility of its application in targeted drug therapy. This limitation has spurred the prospect that chemical structure of the parent molecule might allow conjugation of the derivatives to drug carriers such as antibodies.

Time series (2003-15) analysis of selected physicochemical parameters in Indian Ocean: Cumulative impacts prediction on coral bleaching using machine learning.

Coral bleaching is an important ecological threat worldwide, as the coral ecosystem supports a rich marine biodiversity to survive. Sea surface temperature was considered a major culprit; however, later it was observed that other water parameters like pH, tCO, fCO, salinity, dissolved oxygen, etc. also play a significant role in bleaching.

Prediction of Prospective Mutational Landscape of SARS-CoV-2 Spike ssRNA and Evolutionary Basis of Its Host Interaction.

Booster doses are crucial against severe COVID-19, as rapid virus mutations and variant emergence prolong the pandemic crisis. The virus's quick evolution, short generation-time, and adaptive changes impact virulence and evolvability, helping predictions about variant of concerns' (VOCs') landscapes. Here, in this study, we used a new computational algorithm, to predict the mutational pattern in SARS-CoV-2 ssRNA, proteomics, structural identification, mutation stability, and functional correlation, as well as immune escape mechanisms.

Orchestration and theranostic applications of synthetic genome with Hachimoji bases/building blocks.

Synthetic genomics is a novel field of chemical biology where the chemically modified genetic alphabets have been considered in central dogma of life. Tweaking of chemical compositions of natural nucleotide bases could be developed as novel building blocks of DNA/RNA. The modified bases (dP, dZ, dS, and dB etc.

Insight into ferromagnetic interactions in Cu-Ln dimers with a compartmental ligand.

In the last two decades, efforts have been devoted to obtaining insight into the magnetic interactions between Cu and Ln utilizing experimental and theoretical means. Experimentally, it has been observed that the exchange coupling () in Cu-Ln systems is often found to be ferromagnetic for ≥4f metal ions. However, exchange interactions at sub-Kelvin temperatures between Cu and the anisotropic/isotropic Ln ions are not often explored.

Microalgae and biogas: a boon to energy sector.

The global energy generation market immensely depends on fossil fuels which balances our survival on this planet. Energy can be called as the "master element" for our daily needs, starting from household power supply, agricultural purpose, automobile and transportation, industrial workload to economic and research domains. Fuel switching initiatives are being adapted by environmentalist and scientists to bring a novel sustainable source of energy.

Substrate level optimization for better yield of oyster mushroom (Pleurotus ostreatus) production, using different ratio of rice straw and sugarcane bagasse.

Mushroom cultivation has been identified as a cost-effective technique for converting lignocellulosic wastes. This study utilized a combination of two distinct agro-wastes as a substrate for better Pleurotus ostreatus cultivation. Oyster mushroom has been cultivated on substrates made up of rice straw and sugarcane bagasse with different ratios.

Endophytic fungi: hidden treasure chest of antimicrobial metabolites interrelationship of endophytes and metabolites.

Endophytic fungi comprise host-associated fungal communities which thrive within the tissues of host plants and produce a diverse range of secondary metabolites with various bioactive attributes. The metabolites such as phenols, polyketides, saponins, alkaloids help to mitigate biotic and abiotic stresses, fight against pathogen attacks and enhance the plant immune system. We present an overview of the association of endophytic fungal communities with a plant host and discuss molecular mechanisms induced during their symbiotic interaction.

Protein-Labeling Fluorescent Probe for Folate Receptor α.

GPI-anchored folate receptor α (FRα) is an attractive anticancer drug target and diagnosis marker in fundamental biology and medical research due to its significant expression on many cancer cells. Currently, analyses of FRα expression levels are usually achieved using immunological methods. Due to the continual FRα synthesis and degradation, immunological methods are not suitable for studying real-time dynamic activities of FRα in living cells.

Municipal solid waste compost: a comprehensive bibliometric data-driven review of 50 years of research and identification of future research themes.

This paper offers a thorough bibliometric review of the literature on municipal solid waste compost (MSWC), focusing on the past two decades. Using an extensive dataset of 827 documents, the research patterns are analyzed via the R-based Bibliometrix package, merging metadata from Web of Science and Scopus. The analysis reveals substantial global growth in MSWC research, with a particular surge in the last 20 years.

Divergent mutations of Delta and Omicron variants: key players behind differential viral attributes across the COVID-19 waves.

Unlabelled: The third SARS-CoV-2 pandemic wave causing Omicron variant has comparatively higher replication rate and transmissibility than the second wave-causing Delta variant. The exact mechanism behind the differential properties of Delta and Omicron in respect to infectivity and virulence is not properly understood yet. This study reports the analysis of different mutations within the receptor binding domain (RBD) of spike glycoprotein and non-structural protein (nsp) of Delta and Omicron strains.

In silico comparative structural and functional analysis of arsenite methyltransferase from bacteria, fungi, fishes, birds, and mammals.

Background: Arsenic, a ubiquitous toxic metalloid, is a threat to the survival of all living organisms. Bioaccumulation of arsenic interferes with the normal physiological pathway. To overcome arsenic toxicity, organisms have developed arsenite methyltransferase enzyme, which methylates inorganic arsenite to organic arsenic MMA (III) in the presence of S-adenosylmethionine (SAM).

Magneto-structural studies on a number of doubly end-on cyanate and azide bridged dinuclear nickel(ii) complexes with {NO} donor Schiff base ligands.

Two new doubly -N bridged (1 and 3) and six new doubly -NCO bridged Ni complexes (2, 4-8) with six different NO donor Schiff base ligands have been synthesized and magneto-structurally characterized. All these neutral complex molecules are isostructural and constitute edge sharing bioctahedral structures. Magnetic studies revealed that all these complexes exhibit ferromagnetic interaction through bridging pseudohalides with ferromagnetic coupling constant being significantly higher for azide-bridged complexes than that of the cyanate analogues.

Screening of Prospective Antiallergic Compound as FcεRI Inhibitors and Its Antiallergic Efficacy Through Immunoinformatics Approaches.

The occurrence of allergy, a type I hypersensitivity reaction, is rising exponentially all over the world. Sometimes, allergy proves to be fatal for atopic patients, due to the occurrence of anaphylaxis. This study is aimed to find an anti-allergic agent that can inhibit the binding of IgE to Human High Affinity IgE Receptor (FCεRI), thereby preventing the degranulation of mast cells.

Interaction of physico-chemical parameters with Shannon-Weaver Diversity Index based on phytoplankton diversity in coastal water of Diu, India.

Phytoplankton acts as carbon sinks due to photosynthetic efficacy and their diversity is expressed by SWDI (Shannon-Weaver Diversity Index), which depends on water quality parameters. The coastal water of Diu was studied for three seasons, and the relationship between different parameters and SWDI was established. Subsequently, an attempt was made to build up a prediction model of SWDI based on multilayer perceptron Artificial neural network (ANN) using the R programme.