Investigation of protonation induced metal-to-metal electron transfer in a cyano-bridged Mn-Fe dinuclear complex.

Reaction of [Mn(salophen)Cl] {salophen = -phenylenediamine bis(salicylidenaminato)} with a tricyano Fe(III) precursor complex, [Fe(bbp)(CN)] {Hbbp = bis(2-benzimidazolyl)pyridine}, affords a dinuclear cyano-bridged heterometallic Mn-(μ-NC)-Fe fragment in the complex salt [Mn(salophen)(HO)][Mn(salophen)(HO)(μ-NC)Fe(bbp)(CN)]·4HO (1). The title compound shows field-induced slow relaxation of magnetization below 2.8 K.

Targeting Streptococcus pyogenes atpF protein for multi-epitope vaccine development: a genomics-driven immunoinformatics strategy.

Streptococcus pyogenes, a medium-priority pathogen on the WHO's 2024 Bacterial Pathogen Priority List, is a major cause of infectious disease-related mortality. The increasing prevalence of antibiotic resistance, coupled with the absence of a licensed vaccine due to the pathogen's genetic diversity and autoimmune concerns, underscores the need for novel therapeutic strategies. This study employs reverse vaccinology and subtractive proteomics to design a multi-epitope vaccine targeting atpF, a conserved extracellular protein essential for ATP synthesis.

Integrated computational strategies for the identification of Plasmodium falciparum dihydrofolate reductase inhibitors.

Background: The development of drug resistance in Plasmodium falciparum is predominantly associated with the mutations in Plasmodium falciparum dihydrofolate reductase (pfDHFR) enzyme, a crucial target for antifolate antimalarial medications such as pyrimethamine and cycloguanil. Specific nucleotide substitutions in the pfDHFR gene, occurring either singly or in various combinations, substantially reduce the effectiveness of antifolate treatments, thus intensifying the worldwide struggle against malaria.

Methods: The present investigation, pharmacophore modeling assisted virtual screening, and, in vitro investigations were conducted to address this resistance issue by identifying novel inhibitors targeting mutant pfDHFR.

Unlocking the antimalarial potential of novel steroid-tetraoxane hybrids through consensus molecular docking and molecular dynamics investigation.

Unlabelled: The emergence of resistance to artemisinin-based combination therapies necessitates the development of novel antimalarial agents. This study presents the first computational investigation of steroid-tetraoxane hybrids targeting cyclophilin, a key protein implicated in artemisinin resistance mechanisms. We designed a library of 127 steroid-1,2,4,5-tetraoxane hybrid compounds combining steroidal sapogenin (∆-diosgenin-3-one) and gem-dihydroperoxides, and employed consensus molecular docking across eight platforms to minimize algorithm-specific biases.

Phytochemical profiling and anti-diabetic study of hydroalcoholic leaf extract of King.

Diabetes mellitus represents a persistent metabolic challenge, exerting substantial health and economic strains on communities. Given the limitations associated with existing medications, exploring alternative therapeutic approaches becomes imperative to alleviate this global burden. Herbal drugs are ideal candidates for treatment of diabetes.

Targeting IDO1 in Huntington's Disease: Network Pharmacology and Preclinical Evidence from Coffea arabica.

Huntington's disease (HD) is a hereditary neurodegenerative disorder characterized by involuntary motor dysfunction and progressive cognitive impairment. This study aimed to explore the therapeutic potential of Coffea arabica (CA) phytoconstituents using a network pharmacology-based drug repurposing approach. CA-related Phytoconstituents were identified from public databases, while HD-related targets were retrieved from the DisGeNET database.

Nanoparticle-assisted microbial remediation as a potential approach to groundwater fluoride contamination.

Fluoride (F⁻) contamination in groundwater poses a critical threat to global public health, particularly in regions reliant on untreated aquifers for drinking water. While conventional defluoridation methods such as precipitation, coagulation, reverse osmosis, and ion exchange have shown effectiveness, their limitations in cost, efficiency, and sustainability necessitate alternative solutions. This review explores nanoparticle-assisted microbial remediation as a promising hybrid approach for fluoride removal.

Gut microbiota and its derived metabolites as silent sculptors of non-alcoholic fatty liver disease development and potential guide for non-invasive clinical diagnostics.

Non-alcoholic fatty liver disease (NAFLD) has made its mark as a predominant etiology of chronic liver disease on a global scale, significantly contributing to liver-related morbidity and mortality. It is characterized by excessive hepatic fat accumulation in individuals with minimal to no alcohol intake and may advance to non-alcoholic steatohepatitis (NASH), a more stringent manifestation of the condition. The pathophysiology of NAFLD is influenced by various factors, particularly the gastrointestinal (GI) microbiota and its derived metabolites.

Genetic variations in interleukin-17 gene: a review on SNP rs2275913 and its clinical implications.

Genetic polymorphisms contribute significantly to the wide range of phenotypic diversity and varying disease susceptibility across the human population. Identifying genetic predispositions to diseases can aid in early prevention and treatment strategies. The pro-inflammatory cytokine IL-17 plays a crucial role in several clinical conditions, underscoring the importance of exploring its genetic structure.

Pigmentation and colour changing mechanism in fishes.

Skin pigmentation of fish is one of the key factors influencing the market value of the ornamental fish industry. The process of fish pigmentation is regulated by genetic, morphological, physiological, and environmental factors. Several biochemical pathways and a cascade of enzymatic reactions are responsible for the production and dispersion of pigments within chromatophores.

Tuning the Electrical Conductivity of Bimetallic Co-Mn-Based MOFs via Precisely Regulating the Atomic Content of Metal Centers and Study on Their Dye Adsorption Properties.

Conductive metal organic frameworks (MOFs) are considered as next-generation conducting materials. However, imparting conductivity to this class of materials faces significant challenges owing to their inherently insulating nature. Therefore, herein, a series of isostructural conductive bimetallic MOFs with the structural formula {[(CH)NH][MnCo(HCOO)]} ( = 1, = 0.

Revealing the Structural Organization of Starch From Native Potatoes Using Polarization-Resolved Second Harmonic Generation Microscopy.

Starch from a single botanical source can exhibit variations in physicochemical properties in both its native and hydrolyzed forms. This study examined the structural and functional characteristics of starch from five potato varieties of India. In vitro enzymatic hydrolysis was employed to determine the dextrose equivalent profile of each starch type.

Linalool in chronic diseases: A comprehensive review of its pharmacological potential and delivery aspects.

Chronic diseases rank among the leading causes of death worldwide. Plant-derived phytochemicals are known to exert a wide range of health benefits, and linalool, a noncyclic monoterpenoid found in commonly used culinary herbs and spices, has demonstrated diverse pharmacological activities, including anti-inflammatory, cardioprotective, hepatoprotective, and anti-cancer effects. Plants synthesize linalool via the mevalonate pathway and the 2-C-methyl-D-erythritol 4-phosphate pathway.

Application of natural photosensitizers in dye-sensitized solar cells: opportunities, challenges, and future outlook.

As the global demand for renewable and sustainable energy solutions intensifies, dye-sensitized solar cells (DSSCs) have gained prominence as a promising alternative to conventional silicon-based photovoltaics. This review examines recent advancements in natural sensitizers for DSSCs, emphasizing their potential for enhancing light-harvesting efficiency while reducing environmental impact. The review begins by outlining the fundamental principles of DSSCs and the pivotal role of photosensitizers in these systems.

Targeting PARP14: An in silico framework for identifying novel Competitive inhibitors via 3D-QSAR pharmacophore modeling and molecular dynamics.

Post-translational modifications fine-tune protein function and regulate key signalling pathways in eukaryotic cells. ADP-ribosylation, which is catalyzed by the poly(ADP‒ribose) polymerase (PARP) family of enzymes, governs processes such as transcription, DNA repair, and inflammation. PARP14, a mono-ADP-ribosyltransferase, has emerged as a key player in cancer, with its overexpression linked to aggressive B-cell lymphomas and metastatic prostate cancer, positioning it as a promising therapeutic target.

Modulating Catalytic Selectivity via NiZn-CdS Interface for Visible-Light Mediated Suzuki Cross-Coupling and Standalone NiZn Alloy for Ambient Synthesis of 1,2,3-Triazoles.

The synthesis of cost-effective, noble metal and copper-free NiZn alloy, CdS quantum dots (QDs), and their hybrid NiZn-CdS nanocomposite is reported and their efficiency as heterogeneous catalysts for visible light-mediated Suzuki-Miyaura cross-coupling (SMCC) and regioselective azide-alkyne cycloaddition (AAC) reactions is compared. A key breakthrough of this study is the catalytic inefficiency of hierarchically arranged NiZn alloy alone for SMCC reaction, under visible light illumination. However, upon integrating CdS QDs onto NiZn alloy nanoparticles via nanoscale interfacial engineering, a remarkable catalytic enhancement is observed.

Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials.

The present work purposes and establishes an accurate prediction of HOMO-LUMO energies of thiophene-, selenophene-, and tellurophene-based helicenes using 15 different DFT methodologies. DFT functionals used in this work are PBE, PBE0, B3LYP, B3LYP-D, B3LYP-D3, M06, MN15, HSE06, LC-BLYP, CAM-B3LYP, LC-ωPBE, ωΒ97XD and B2PLYP. DFT HOMO-LUMO gaps are compared with the fundamental gaps calculated at the CCSD(T) level of theory.

Investigation of the antimalarial efficacy of Ilex umbellulata (Wall.) Loes. bark against Plasmodium falciparum using in-vitro whole-cell assays, GC-MS, LC-ToF-MS, and multi-step computational studies.

Ethnopharmacological Relevance: Ilex umbellulata (Wall.) Loes. (Family: Aquifoliaceae), is widely used by different tribes of Southeast Asia as a herbal remedy.

Recent progress in improving delivery, bioavailability and bioactivity of polyphenolic compounds through encapsulation: A comprehensive review.

Polyphenolic compounds are secondary metabolites enriched in natural sources like fruits, vegetables, plants, seeds, leaves, stems, berks etc. and are a large group of a minimum of 10000 unique components. Therefore, these are of great interest to research (fields like nutraceuticals, functional food, cosmetics and pharmaceuticals) due to their potent therapeutical activities, including antioxidant, anti-inflammatory, immunomodulatory, anti-ageing, skin brightening, anti-microbial, anti-cancer, anti-diabetic, hepatoprotective, neuroprotective, cardioprotective, anti-hypercholesterolemic, hypolipidemic, anti-atherosclerosis, anti-obesity against several disorders.

Development of Dry Powder Inhaler formulation for site specific delivery of nanoconjugates loaded with Curcumin and BCL2 siRNA in Lung Cancer.

Lung cancer remains one of the leading causes of cancer-related deaths, with current chemotherapy limited by poor drug delivery, toxicity, and resistance. To overcome these challenges, we developed a dry powder inhaler (DPI) system incorporating a PLGA-PEG-LHRH (PPL) nanoconjugate (NC) for enhanced delivery. Curcumin (CUR), with known anticancer and P-gp inhibition properties, was co-loaded with bcl2 siRNA (bclsR) to target bcl2 protein and combat resistance mechanisms.

Reishi Mushroom (): pharmacology of a potent healer in traditional Chinese medicine.

Reishi mushroom, also known as Lingzhi or , is a widely studied macrofungus in Traditional Chinese Medicine, revered for over two millennia in Asia. This white rot fungus contains over 400 bioactive compounds, including triterpenoids, polysaccharides, and proteins, primarily from the basidiocarp, mycelia, and spores. These components offer a broad range of pharmacological effects, such as immunomodulation, anticancer, antioxidant, antidiabetic, and neuroprotective properties.

Exploring the combined neuroprotective effects of resveratrol and hesperidin in a scopolamine-induced rat model of cognitive impairment.

The occurrence of cognitive impairment in normal aging and sporadic Alzheimer's disease is linked to oxidative stress. Resveratrol, a polyphenolic molecule, and hesperidin, a flavanone glycoside have exhibited powerful anti-oxidant and neuroprotective effects. The present study was designed to explore the neurotherapeutic potential of combination between resveratrol and hesperidin as preventative herbal remedies to inhibit oxidative stress and cholinergic and mitochondrial dysfunction in scopolamine-induced cognitive impairments in rats.

Preserving structural integrity: fold reproducibility in computational design of proteins non-homologous to wild-type sequences.

Even with remarkable accomplishments, designing a protein with a given structure is still a challenging task. There is no general approach that works for all challenges. Protein sequences with higher sequence similarity are usually shown to have similar three dimensional structures.

Improved antidiabetic potential of quercetin-loaded chitosan-lecithin nanoparticles for effective glycaemic control.

Introduction: Diabetes mellitus is a major global health challenge, causing significant morbidity and mortality. Quercetin (QTN), a natural flavonoid, has potential antidiabetic and insulin-sensitising effects. However, its clinical use is limited by poor solubility and bioavailability.

Xanthones as neuroprotective agents: A comprehensive review of their role in the prevention and treatment of neurodegenerative diseases.

Over the recent years, numerous research efforts have been focused toward xanthones, a class of heterocyclic compounds characterized by a three-ring core structure and a diverse range of biological activities. Despite extensive studies, no xanthone-based molecule has successfully progressed through clinical trials to reach pharmaceutical applications. Xanthones belong to the class of secondary metabolites that exist naturally, found in various plant species, and their structural diversity has been further expanded through synthetic modifications to enhance their pharmacological efficacy.