Bioactive Chalcone-Loaded Mesoporous Silica KIT-6 Nanocarrier: A Promising Strategy for Inflammation and Pain Management in Zebrafish.

: The incorporation of bioactive molecules into mesoporous carriers is a promising strategy to improve stability, solubility, and therapeutic efficacy. In this study, we report for the first time the encapsulation of the synthetic chalcone 4-Cl into KIT-6 mesoporous silica and evaluate its cytotoxicity, toxicological profile, and pharmacological activities (antinociceptive, anti-inflammatory, and anxiolytic) using an in vivo zebrafish (Danio rerio) model. : Zebrafish were orally dosed with 4-Cl, 4-Cl/KIT-6, or KIT-6 (4, 20, 40 mg/kg) and mortality was recorded for 96 h.

Insights of potential action with acyclovir analogs for the control of white spot syndrome virus (WSSV): Molecular dynamics and ecotoxicological analysis approach.

The White Spot Syndrome Virus (WSSV) is a highly virulent pathogen that affects crustaceans, causing significant mortality in aquaculture. Despite its impact, computational studies on WSSV prophylaxis remain limited. This study investigates the potential of acyclovir (ACY) analogs in controlling WSSV using molecular docking/dynamics simulations and ecotoxicological studies.

Synthetic Aminochalcone Prevents Hyperglycemia-Induced Anxiety and Delays Pentylenetetrazole-Induced Epileptic Crisis in Adult Zebrafish.

Neurological disorders are a major contributor to disability-adjusted life years (DALYs) worldwide, with anxiety and epilepsy being particularly prevalent. Among them, anxiety is among the top ten diseases and causes an annual cost of 42.3 billion dollars in the United States.

Antinociceptive and Anti-inflammatory Effect of Nicandrin B Isolated From Datura ferox in Zebrafish.

Nicandrin B (Nic B), a withanolide isolated from Datura ferox leaves, was investigated for its antinociceptive and anti-inflammatory effects in adult zebrafish (Danio rerio). Animals treated with Nic B (4, 20, and 40 mg/kg) showed no toxicity and maintained normal locomotor activity. The compound significantly reduced nociception induced by formalin and hypertonic saline; these effects were reversed by TRPA1 and transient receptor potential vanilloid 1 antagonists, indicating neuromodulation of these targets.

Anxiolytic Effects of Indole Alkaloids From Rauvolfia ligustrina in Adult Zebrafish: Involvement of the GABAergic and 5-HT Systems.

Benzodiazepines are widely used in the treatment of anxiety, but their use may be interrupted due to side effects. This study evaluated the indole alkaloids isocarapanaubine (indole alkaloid 1 [AIN1]) and 18-β-hydroxy-3-epi-α-yohimbine (indole alkaloid 2 [AIN2]), extracted from Rauvolfia ligustrina, in adult zebrafish. Three doses (4, 12, and 20 mg/kg) were tested, along with dimethyl sulfoxide (DMSO) 3% and Diazepam (4 mg/kg) in toxicity, locomotion, and anxiolytic effect assays.

Bioactive structures for inhibitors of polymerase enzyme by artificial intelligence.

Aims: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase.

Materials & Methods: MolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against polymerase, where the model with optimized synthetic accessibility and structural complexity was subjected to docking and molecular dynamics simulations and pharmacokinetic prediction.

Results: Among 1,722 new forms, the Hit-960 compound stood out for its high bioaffinity and stability, with a binding energy of -9.

Evaluation of the intrinsic antibacterial and antibiotic potentiating activity against antibiotic resistance in Staphylococcus aureus and inhibition of the NorA and MepA efflux pumps by a hydrazone derivative of isoniazid.

Hydrazones are organic compounds with promising antimicrobial properties, particularly in the fight against resistant microorganisms. The aim of this study was to synthesize and evaluate the antibacterial activity of the hydrazone derivative of isoniazid N'-[[4-({[(pyridin-4-yl)formamido]imino] methyl)phenyl]methylidene]pyridine-4 carbohydrazide (BISHDZHI) against Staphylococcus aureus overexpressing NorA and MepA efflux pumps. The broth microdilution methodology was used in the microbiological tests to evaluate the antibacterial potential of the BISHDZHI compound and its ability to inhibit efflux pump resistance mechanisms.

Naringenin as potentiator of norfloxacin efficacy through inhibition of the NorA efflux pump in Staphylococcus aureus.

Bacterial resistance is a major challenge in the treatment of Staphylococcus aureus infections, with efflux mechanisms highlighted as reducing the efficacy of antibiotics. In this study, we investigated the potential of naringenin, a natural flavonoid, as an antibacterial agent and efflux pump inhibitor in S. aureus strains 1199 and 1199B.

Antibacterial and Antibiofilm Activities of Hydralazine, an Antihypertensive Drug: In Vitro and In Silico Approaches.

The rise of multidrug-resistant (MDR) bacteria poses a significant challenge to global public health, contributing to increased morbidity and mortality rates. In this context, the repurposing of existing drugs has emerged as a promising strategy. In this study, hydralazine (HDZ), a vasodilator used as an antihypertensive since 1952, demonstrated antibacterial and antibiofilm activity against both Gram-positive and Gram-negative bacteria.

Chalcones derived from Croton anisodontus as potential anticancer agents against human cancer cell lines SNB-19 (glioblastoma), HCT-116 (colon), and PC3 (prostate).

Chalcones are a class of natural or synthetic compounds with an α, β-unsaturated carbonyl system. From a pharmacological standpoint, they are highly promising substances, particularly due to their diverse pharmacological properties, among them anticancer activity. The present study aims to evaluate through in vitro and in silico studies the cytotoxicity of chalcones derived of the natural product 2-hydroxy-3,4,6-trimethoxyacetophenone isolated from Croton anisodontus, in order to identify compounds with greater antitumor activity.

In silico activity and effect of synthetic chalcones on Candida albicans and Candida tropicalis biofilms.

Biofilm formation is considered one of the most important virulence factors for Candida species, which presents an extracellular matrix of polymeric substances that limits the passage of antifungals, leading to fungal resistance. Therefore, the present study investigated the biofilm eradication effect of synthetic chalcones against Candida albicans and Candida tropicalis. Molecular docking studies were conducted to verify the mechanism of action of chalcones on Candida species proteins.

Electronic properties and adjuvant effect of riparins I-IV: Inhibition of β-lactamase and QacC efflux pump in Staphylococcus aureus K4100.

Staphylococcus aureus is a leading cause of nosocomial infections, posing a significant health threat due to its resistance mechanisms, particularly involving β-lactamase enzymes and efflux pumps. Targeting these mechanisms is crucial to restore the efficacy of antibiotics. This study characterized the electronic properties of riparins I, II, III, and IV and evaluated their effects on the β-lactamase enzyme and the QacC efflux pump in the S.

Anthelmintic activity on Haemonchus contortus and toxicity of benzoyl-carvacrol: a study in vitro, in silico and in vivo.

Carvacrol is isolated from essential oils and possesses activity against gastrointestinal nematodes of small ruminants. Benzoylation has been proposed to improve its pharmacological and pharmacokinetic properties. The objectives of this study were to evaluate the ovicidal activity of benzoyl-carvacrol (BC) against Haemonchus contortus, the in silico interaction of BC with the β-tubulin protein and the toxicity of this compound.

Chemical Composition and Larvicidal Activity Against of the Leaf Essential Oils from .

The mosquito is the primary vector of dengue, a neglected disease and a serious public health problem in tropical countries. The control of this vector has been carried out using chemical insecticides, which impact human health. Thus, it is essential to develop natural larvicides that are less harmful to the environment.

Evaluation of the Anxiolytic and Anticonvulsant Effect of Marlierea eugeniopsoides Essential Oils and Its Majority Constituents in Adult Zebrafish.

Benzodiazepines are medications used to treat anxiety and epilepsy disorders. However, because of the existing adverse effects, new and safer medications are being sought. Therefore, this study aims to evaluate the chemical composition and the anxiolytic and anticonvulsant actions of the essential oil of Marlierea eugeniopsoides and its majority constituents α-pinene and β-pinene.

Exploring Quinoline Derivatives: Their Antimalarial Efficacy and Structural Features.

Objectives: Malaria continues to be the primary cause of mortality worldwide, and timely recognition and prompt intervention are crucial in mitigating adverse consequences. This review article aims to examine the effectiveness and structural characteristics of quinoline-based compounds as antimalarial agents. It specifically focuses on their therapeutic effects as well as potential prospects for exploring structure-activity relationship (SAR).

Evaluation of the antibacterial and inhibitory activity of the NorA and TetK efflux pumps of Staphylococcus aureus by p-coumaric acid.

The NorA and TetK efflux pumps mediate resistance to fluoroquinolone and tetracycline antibiotics by actively extruding these compounds and reducing their intracellular concentrations. Consequently, intense research has focused on inhibiting these efflux mechanisms using antimicrobial agents derived from natural or synthetic sources. This study used Fourier transform infrared spectroscopy (ATR-FTIR) to analyze the various functional groups present in p-coumaric acid.

Antileishmanial activity of hesperetin on Leishmania donovani, in vitro and in silico inhibition of acetylcholinesterase and investigation of the targets sterol C-24 reductase and N-myristoyltransferase.

The current treatment of leishmaniasis is confronted with significant challenges, including limited efficacy, adverse effects, and parasite resistance to drugs. The search for alternative therapeutic options, including the utilisation of natural products, has demonstrated considerable promise. In this study, the antileishmanial activity of the flavonoid hesperetin against Leishmania donovani, the causative agent of visceral leishmaniasis, was reported for the first time.

Evaluating efflux pump inhibition in Staphylococcus aureus 1199B strain using thiadiazine-derived compounds: In vitro and in silico approaches.

Thiadiazines are heterocyclic compounds known for some pharmacological activities. However, the ability of these compounds and their derivatives to act as antibacterial agents and inhibitors of the efflux system in resistant bacteria remains unknown. This study aims to evaluate the antibacterial and NorA efflux pump inhibitory activities of thiadiazine-derived compounds (IJ14, IJ15, IJ16, IJ17, IJ18, IJ19, and IJ20) against the Staphylococcus aureus 1199B strain.

Bioprospecting hydroxylated chalcones in model of ischemia-reoxygenation and probing NOX4 interactions via molecular docking.

Ischemia/reperfusion injury (I/R) is a leading cause of acute kidney injury (AKI) in conditions like kidney transplants, cardiac surgeries, and nephrectomy, contributing to high global mortality and morbidity. This study aimed to analyze the protective effects of 2'-hydroxychalcones in treating I/R-induced AKI by targeting key pathological pathways. Considering strong antioxidant action along with other pharmacological roles of chalcone derivatives, six 2'-hydroxychalcones were synthesized via Claisen-Schmidt condensation and analyzed for their protective effects in an I/R induced AKI model using HK-2 cells.

Structural characterization, cytotoxicity, antibiofilm activity, and synergistic potential with molecular docking analysis of ibuprofen-derived hydrazide against bacterial pathogens.

The study investigates the synthesis, characterization, and antibacterial activity of an ibuprofen-derived hydrazide (HIDZ). It was synthesized and characterized using NMR spectroscopy, DFT Calculations, and ADMET studies. Furthermore, HIDZ cytotoxicity on L929 cells was evaluated using the MTT reduction assay.

Robinin Isolated From Solanum Asperum Exhibits Pharmacological Actions in the Central Nervous System of Adult Zebrafish (Danio rerio).

This study investigated the anxiolytic, anticonvulsant and memory preservation effects of the flavonoid robinin. The compound, administered at doses of 4, 20 and 40 mg/kg, did not show toxicity after 96 h of monitoring. In behavioural experiments with zebrafish, robinin did not cause significant changes in motor functions, but it impairs locomotor activity and demonstrates anxiolytic properties, evidenced by the increase in the time spent in the clean zone of the protector.

Antibacterial and Inhibitory Activity of Nora and Mepa Efflux Pumps of Estragole Complexed to β-Cyclodextrin (ES/β-CD) In Vitro Against Bacteria, Molecular Docking and MPO-Based Pharmacokinetics Prediction.

The work investigates the effect of the estragole complex encapsulated in beta-cyclodextrin (ES/β-CD) in modulating bacterial resistance, specifically in strains expressing NorA and MepA efflux pumps. Efflux pumps are mechanisms that bacteria use to resist antibiotics by expelling them from the cell. Methodology: Several compounds and antibiotics, such as ciprofloxacin and norfloxacin, were used to evaluate the antimicrobial activity and the ability of the ES/β-CD complex to reverse resistance.

Evaluation of Emulsification Techniques to Optimize the Properties of Chalcone Nanoemulsions for Antifungal Applications.

Nanoemulsions (NEs) possess properties that enhance the solubility, bioavailability and therapeutic efficacy of drugs. Chalcones are compounds known for their antifungal properties. In this study, we evaluated different emulsification techniques to create alginate nanoemulsions containing chalcone (1E,4E)-1,5-bis (4-methoxyphenyl) penta-1,4-dien-3-one (DB4OCH).

Anxiolytic and Anticonvulsant Potential of Biosynthetic Limonene Derivatives in Adult Zebrafish.

This study investigated the anxiolytic and anticonvulsant effects and safety profile of limonene enantiomers and their oxidized derivatives. The toxicity test was performed by monitoring the animals for 96 hours, with no deaths or significant toxicity observed up to the highest dose, which allowed the determination of the LD50. Doses of 4, 20 and 40 mg/kg were tested, with no toxicity observed up to 96 h (LD50>40 mg/kg).