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Discover Molecules
ISSN 3004-9350 · Springer Nature · 50 articles in the index
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Journal Article
Selective detection of 2, 4-DNT using sulfonyl chloride-appended oxacalix[4]arene: synthesis, spectroscopic analysis and biological evaluation
Abstract The rapid and selective detection of nitroaromatic explosives such as 2,4-dinitrotoluene (2,4-DNT) remains a persistent analytical challenge. In this study, we report a novel sulfonyl chloride–substituted oxacalixarene (DCOC) that exhibits enhanced electron-withdrawing and charge-transfer…
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Journal Article
Aptamer-integrated nanoplatforms for water safety: a focus on heavy metals, antibiotics, pesticides, and bacterial pathogens
Abstract Chemicals used in agriculture and veterinary fields, as well as industrial waste and human activities, result in a decrease in water quality. Biological and chemical contaminants in drinking water pose serious health risks to humans. To ensure a safe and clean water supply, it is critical…
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Journal Article
In silico Optimization of Dihydroorotate dehydrogenase Inhibitors for Malaria viaDocking, Molecular Dynamics, and ADMET Evaluation
Abstract Plasmodium falciparum continues to be a resistant malaria-causing pathogen. Moreover, it is the causative agent of the most serious and potentially fatal infections that evade cure from the common antimalarial drugs. In drug design, targeting enzymes involved in denovo pyrimidine…
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Journal Article
Oscillatory dynamics in paclitaxel-proteinoid networks
Abstract Paclitaxel is a widely used microtubule-targeting chemotherapeutic, yet its intrinsic electrochemical behavior remains poorly understood. Here we investigate the electrochemical and oscillatory properties of paclitaxel incorporated into proteinoid microspheres that mimic cellular…
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Journal Article
Optimization of Actinopyga lecanora hydroysates-loaded nanoemulsion formulation
Abstract Actinopyga lecanora hydrolysates (ALH), rich in hydrophobic amino acids with antioxidant and anti-tyrosinase properties, have poor solubility and limited applicability on skin. This study optimized an ALH-loaded nanoemulsion using a five-factor D-optimal mixture design, with particle size…
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Journal Article
Efficacy of encapsulated phytogenic compounds from fennel, clove, and ajowan in alleviating oxidative stress in mice on a zearalenone-contaminated diet
Abstract Zearalenone (ZEA) is a mycotoxin in contaminated animal feed that poses health risks to livestock and potentially humans. This study investigates the protective and antioxidant effects of microcapsules containing essential oils of Fennel, Clove, and Ajowan (MLFCA) against oxidative stress…
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Journal Article
Molecular engineering of organic room temperature phosphorescence emitters for next generation applications
Abstract The emergence of room-temperature phosphorescence (RTP) has opened a new era in material science, offering metal-free alternatives for efficient triplet exciton utilization. Key advances, such as the incorporation of non-metallic heavy atoms (S, Se, B), rigid conjugated scaffolds, and…
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Journal Article
Cost-effective computation of CCSD(T) energies via fragmentation
Abstract Conventional CCSD(T) calculations are widely considered as the gold standard for electronic structure theory. However, they become computationally prohibitive for medium- and large-sized molecular systems even with the high-end hardware. In this study, we evaluate the effectiveness of the…
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Journal Article
Condition dependent variation in bioactive metabolites of Bacillus siamensis during interaction with fungal pathogens
Abstract Interactions between antagonistic bacteria and fungal pathogens influence extracellular metabolite production and contribute to the efficacy of antagonistic agents (AGAs). However, comprehensive characterization of condition dependent metabolite variation during bacterial-fungal…
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Journal Article
Antibacterial, antioxidant activities and phytochemistry of Bruguiera gymnorrhiza stem using LC-ESI-QTOF-MS/MS
Abstract Bruguiera gymnorrhiza is a therapeutically important mangrove species whose phytochemistry and associated bioactivities remain underexplored. This study aimed to explore the bioactive potential of crude extracts of the B. gymnorrhiza plant stem through antibacterial (disc diffusion assay…
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Journal Article
Optimizing biosurfactant production through cost effectiveness and precision approaches
Abstract Biosurfactants (BSs) are surface-active compounds synthesized by several microbes, serving as a sustainable substitute for chemical surfactants due to their non-toxicity, biodegradability and environmental-friendliness. They have garnered considerable attention owing to their broad…
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Journal Article
Dynamic geometric constraints govern covalent feasibility in KRAS G12C ligands
Abstract Covalent inhibition has emerged as an effective strategy for targeting oncogenic proteins, yet successful covalent engagement depends not only on binding affinity but also on the dynamic preservation of productive electrophile–thiol geometry. Motivated by the clinical success of…
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Journal Article
Pathophysiological mechanisms, potential biomarkers, and therapeutic interventions in diabetic nephropathy
Abstract Diabetic nephropathy (DN) is a diabetic complication that leads to the progressive deterioration of kidney function. Oxidative stress and inflammation play crucial roles in the pathogenesis of DN. Oral hypoglycemic agents such as sodium-glucose co-transporter 2 inhibitors, glucagon-like…
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Journal Article
Multi-parameter optimization of Mn(II) adsorption onto KOH-activated Pinus roxburghii biochar using Box-Behnken methodology
Abstract Manganese contamination in drinking water poses a significant environmental and public health concern, particularly in regions impacted by industrial discharges and geogenic leaching. This study investigates the potential of activated biochar derived from Pinus roxburghii pinecones (PCB)…
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Journal Article
Biotics as targeted microbial alternatives to antibiotics in One Health
Abstract The global crisis of multidrug-resistant (MDR) bacteria, driven by the overuse and misuse of antibiotics, demands the urgent exploration of effective alternatives. In response, biotics, encompassing probiotics, prebiotics, postbiotics, synbiotics, and bacteriophages—demonstrating 37–40%…
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Journal Article
Food-derived antioxidant peptides undergo oxidative transformations that may alter their function and safety
Abstract Bioactive peptides used in foods and nutraceuticals are frequently exposed to oxidizing environments that reshape their structure, function, and safety profile. Beyond acting as radical scavengers, peptides can undergo extensive modification by reactive oxygen species (ROS) and by oxidized…
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Journal Article
Labeling dansyl molecular probe in aldazines to decipher conformational selected inhibition pathway from early to advanced glycation
Abstract Prolonged hyperglycemia exacerbates diabetes through the formation of early Amadori-glycoxidation, intermediate reactive dicarbonyl species and advanced cross-linked aggregates. The study utilizes multi-spectroscopies based biophysical analyses to encompass an early to advanced stage…
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Journal Article
Phenolic compounds in human health from biofunctionality and bioavailability to gut brain interactions and disease prevention
Abstract Research has shown that oxidative stress is a key factor in the progression of a range of human illnesses, such as cancer and neurodegenerative diseases. Extensive research is underway to explore new management strategies due to the significant impact of these diseases on public health…
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Journal Article
Microbiome-derived bioactive molecules regulate host signaling and therapeutic responses in cancer and metabolic diseases
Abstract The human microbiome is a complex ecosystem that produces a diverse repertoire of bioactive molecules essential for maintaining physiological homeostasis. Growing evidence indicates that microbiome-derived metabolites, including secondary bile acids, short-chain fatty acids (SCFAs)…
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Journal Article
Advanced analytical strategies for detection characterization and environmental monitoring of fluorinated xenobiotics
Abstract Fluorine-containing xenobiotics including per- and polyfluoroalkyl substances (PFAS), fluorinated pharmaceuticals, agrochemicals, and industrial compounds, pose significant analytical challenges due to their persistence, low environmental concentrations, and structural diversity. Detection…