Mitochondrial targeting and pH-responsive release of dual-functionalized mesoporous silica nanoparticles as pesticide carrier.

Background: Suitable nano-pesticide carriers play a crucial role in enhancing the utilization efficiency of pesticides. Among these, mesoporous silica nanoparticles (MSNs) are the most promising candidates for large-scale and safe pesticide applications.

Results: In the present work, functionalized MSNs were demonstrated to be effective mitochondrial-targeted carriers for delivering strobilurin fungicides (mitochondrial respiratory chain inhibitors).

Insecticide chlorfenapyr confers induced toxicity in human cells through mitochondria-dependent pathways of apoptosis.

Pesticides are always used in the environment, the unexpected effects of pesticides on the environment and non-target organisms need to be continuously studied. Insecticide chlorfenapyr (Chl) is widely used in agriculture and also recommended for public health use (e.g.

Design of bisamide inhibitors of the TASK-1 potassium channel .

TWIK-related acid-sensitive potassium channel 1 (TASK-1) is expressed ubiquitously across various tissues and plays a significant role in neural activity and anesthetic modulation, making it a crucial target for pharmaceutical research. The high conservation of binding site residues within the TASK family, particularly between TASK-1 and TASK-3, necessitates the development of selective inhibitors for TASK-1. In this study, we utilized a combination of structure-based drug design (SBDD) and ligand-based drug design (LBDD) approaches.

The Interaction Mechanism Between C14-Polyacetylene Compounds and the Rat TRPA1 Receptor: An In Silico Study.

Polyacetylene (PA) compounds, as natural products, exhibit remarkable properties and distinctive chemical activities. Three structurally similar C14-PA compounds-Echinophorin D, Echinophorin B, and Echinophorin A-extracted from plants demonstrate varying biological activities on the Transient Receptor Potential Channel A1 (TRPA1) protein, which belongs to the TRP (Transient Receptor Potential) family. In the current study, we investigated the binding modes of these three PA compounds with TRPA1 using molecular dynamics (MD), molecular docking, binding free energy calculations, and quantum mechanics/molecular mechanics (QM/MM) methods.

GSK3β Substrate-competitive Inhibitors Regulate the gut Homeostasis and Barrier Function to Inhibit Neuroinflammation in Scopolamine-induced Alzheimer's Disease Model Mice.

Alzheimer's disease (AD) is a neurodegenerative disease mainly characterized by cognitive impairment. Glycogen synthase kinase 3 (GSK3β) is a potential therapeutic target against AD. Isoorientin (ISO), a GSK3β substrate competitive inhibitor, plays anti-AD effects in in vitro and in vivo AD model.

Fabrication of three-dimension hierarchical structure CuO nanoflowers and their antifungal mechanism against Bipolaris sorokiniana.

Nanomaterials are widely investigated in sustainable agriculture owing to their unique physicochemical properties, especially Cu-based nanomaterial with eco-friendliness and essential for plant. However, the effect of CuO nanomaterial on Bipolaris sorokiniana (B. sorokiniana) is yet to be systematically understood.

Inhibition mechanism understanding from molecular dynamics simulation of the interactions between several flavonoids and proton-dependent glucose transporter.

Proton-dependent glucose transporters as important drug targets can have different protonation states and adjust their conformational state under different pHs. So based on this character, research on its inhibition mechanism is a significant work. In this article, to study its inhibitory mechanism, we performed the molecular dynamics of several classical flavonoid molecules (Three inhibitors Phloretin, Naringenin, Resveratrol.

Discovery of potential RIPK1 inhibitors by machine learning and molecular dynamics simulations.

Receptor-interacting serine/threonine-protein kinase 1 (RIPK1) plays a crucial role in inflammation and cell death, so it is a promising candidate for the treatment of autoimmune, inflammatory, neurodegenerative, and ischemic diseases. So far, there are no approved RIPK1 inhibitors available. In this study, four machine learning algorithms were employed (random forest, extra trees, extreme gradient boosting and light gradient boosting machine) to predict small molecule inhibitors of RIPK1.

A Workflow Combining Machine Learning with Molecular Simulations Uncovers Potential Dual-Target Inhibitors against BTK and JAK3.

The drug development process suffers from low success rates and requires expensive and time-consuming procedures. The traditional one drug-one target paradigm is often inadequate to treat multifactorial diseases. Multitarget drugs may potentially address problems such as adverse reactions to drugs.

Design, Synthesis, and Antifungal Activity of Polyacetylenic Alcohol Derivatives and Stereoisomers against Phytopathogenic Fungi.

Falcarindiol is active against phytopathogenic fungi. In the present study, racemic falcarindiol analogs (-) were designed, synthesized, and tested for their activities against eight economically significant phytopathogenic fungal species. The compound displayed the best antifungal activities and up to 54.

Synergistic activity of the combination of falcarindiol and itraconazole against dermatophytes.

Previous studies have shown that natural polyacetylene alcohols, such as falcarindiol (FADOH), have good antifungal effects on plant fungi. While its effect on fungi that infect humans remains to be explored. In our study, checkerboard microdilution, drop-plate assay, and time-growth method were employed to analyze the interactions between FADOH and itraconazole (ITC) against dermatophytes, including 12 (), 12 (), and 6 ().

Bioactivity and Control Efficacy of Benzovindiflupyr Against in China.

is a devastating soilborne pathogen that causes stem rot of peanut and severely restricts peanut production. The new generation of succinate dehydrogenase inhibitor (SDHI) fungicide benzovindiflupyr has been registered in the United States and Brazil for managing multiple plant diseases. However, it is not registered in China to control peanut stem rot.

Modular synthesis of the pheromone (2S,7S)-2,7-nonanediyl dibutyrate and its racemate and their field efficacy to control orange wheat blossom midge, Sitodiplosis mosellana (Géhin) (Diptera: Cecidomyiidae).

Background: Sudden outbreaks of the orange wheat blossom midge, Sitodiplosis mosellana (Géhin) cause huge wheat yield losses. Use of sex pheromones is more efficient than laborious egg counting to monitor these hidden-concealed insects. Quick synthesis of the sex pheromones is therefore required to meet the sudden outbreak needs.

Interactions between stipuol enantiomers and human serum albumin.

Natural polyacetylenes occur in food and herbal plants, have a wide range of bioactivities, and are recognized as important nutraceuticals. Stipuol is a natural polyacetylene present in the edible plant Panax notoginseng. The present study was aimed to study interactions of rac-stipuol and its enantiomers with human serum albumin (HSA) using multi-spectroscopic, molecular modeling and microscale thermophoresis.

Comparison of the interactions of flupyrimin and nitenpyram with serum albumins via multiple analysis methods.

Flupyrimin and nitenpyram are emerging neonicotinoid insecticides that may cause potential harm to the human body. In the present work, the interactions of flupyrimin/nitenpyram with serum albumins under normal physiological conditions were thoroughly studied by using multiple spectroscopic techniques, DFT calculations and molecular docking. Flupyrimin/nitenpyram can quench the endogenous fluorescence of HSA/BSA and form a complex with HSA/BSA through a static process, causing conformational and secondary structure changes of HSA/BSA.

Cardioprotective effect of ethanol extracts of Sugemule-3 decoction on isoproterenol-induced heart failure in Wistar rats through regulation of mitochondrial dynamics.

Ethnopharmacological Relevance: Sugemule-3 decoction (SD-3) is a commonly used prescription in Mongolian medicine which composed of the herbs Baidoukou (the fruit of Amomum compactum Sol. ex Maton), Baijusheng (the fruit of Lactuca sativa L.) and Biba (Piper longum L.

Interactions of isoorientin and its Semi-synthetic analogs with human serum albumin.

Isoorientin is a C-glycosyl flavone with a wide range of health beneficial effects and inhibits glycogen synthase kinase 3β (GSK-3β) potentially against Alzheimer's disease. Its semi-synthetic derivatives have greater potency than isoorientin. The present study was aimed to determine the mechanism of interactions of isoorientin and its derivatives with human serum albumin (HSA) using multi-spectroscopic, microscale thermophoresis (MST) and computational studies.

Mitochondrial genomes of stick insects (Phasmatodea) and phylogenetic considerations.

Phasmatodea represents an order of hemimetabolous insects. This group includes species with extreme forms of masquerade crypsis, whereby they imitate twigs, bark, lichen, moss, and leaves. In this study, we sequenced and annotated three mitochondrial genomes (mitogenomes) from Phasmatodea.

Investigation of binding modes of spider toxin-human voltage-gated sodium channel subtybe 1.7.

ABSTRACTSThe human voltage-gated sodium channel subtype 1.7 (hNaV1.7) is an attractive target for the development of potent and selective novel analgesics.

Mini-review: recent advances in the identification and application of sex pheromones of gall midges (Diptera: Cecidomyiidae).

Most gall midges (Diptera: Cecidomyiidae) are cryptic agricultural pests. These tiny insects are prone to lurk in cargoes and spread over long distances. Their larvae feed in plant tissues, so their infestations are imperceptible until crop damage and economic loss appear.

The binding process of BmKTX and BmKTX-D33H toward to Kv1.3 channel: a molecular dynamics simulation study.

The potassium channel Kv1.3 is an important pharmacological target and the Kaliotoxin-type toxins (α-KTX-3 family) are its specific blockers. Here, we study the binding process of two kinds of Kaliotoxin-type toxins:BmKTX and its mutant (BmKTX-D33H) toward to Kv1.

Interactions between Imidacloprid and Thiamethoxam and Dissolved Organic Matter Characterized by Two-Dimensional Correlation Spectroscopy Analysis, Molecular Modeling, and Density Functional Theory Calculations.

The heavy application of neonicotinoid insecticides in agricultural production has burdened the environment. In the present study, interactions of two neonicotinoid insecticides imidacloprid and thiamethoxam with dissolved organic matter (DOM) were investigated by spectroscopic techniques, molecular modeling, and density functional theory (DFT) calculations. The static mechanism of imidacloprid and thiamethoxam quenching the endogenous fluorescence of DOM was assessed through time-resolved analyses.