Owing to the complexity and diversity of chemical constituents in natural food ingredients, functional food research has long faced two major technical challenges: the rapid and accurate screening of bioactive compounds, and their targeted preparation. This study aimed to establish an efficient strategy for screening and preparing acetylcholinesterase inhibitors (AChEIs) from Cimicifuga foetida (C. foetida) to improve the efficiency of fungal food preparation. First, the extraction process of C. foetida was optimized using the Non-dominated Sorting Genetic Algorithm II (NSGA-II) regression model. Next, the potential anti-Alzheimer's effects of the extracted active compounds were evaluated by affinity-ultrafiltration mass spectrometry (AUF-MS), molecular docking, enzyme kinetics, and network pharmacology analyses. Five compounds, namely cimifugin, cimifugoside, caffeic acid, ferulic acid, and isoferulic acid, exhibited strong binding affinity to the active site of AChEIs. These findings highlight the potential of C. foetida as a valuable source for the discovery and development of novel therapeutic agents from natural food resources.

Hypertension is an issue of global public health that affects over 1.28 billion adults worldwide, with reports of 220 million in India alone, as reported by the World Health Organization (World Health Organization, 2021). It is a primary player in the development of cardiovascular diseases, stroke, and kidney failure. Allium sativum (garlic) is a commonly used medicinal plant that for years has been known for its blood pressure-lowering and heart-protective actions. This research utilized an in-silico method to analyse the possible antihypertensive effects of bioactive compounds extracted from Allium sativum, such as allicin, apigenin, ascorbic acid, caffeic acid, rutin, quercetin, and oleanolic acid. The phytoconstituents’ 3D structures were obtained from the PubChem database. Relevant to the disease, target proteins interfacing with hypertension were found using the Therapeutic Target Database, and two pertinent receptors were chosen: angiotensinconverting enzyme (PDB ID: 1XOZ) and neprilysin (PDB ID: 6G3Q). Molecular docking analysis was conducted with the aid of the software MolSoft ICM, employing a blind docking method for binding affinity estimation. For receptor 1XOZ, apigenin had the highest binding score of all three competitors at - 26.01 kcal/mol, followed by caffeic acid and quercetin at -24.81 and -19.22 kcal/mol, respectively. For receptor 6G3Q, rutin had the highest binding affinity at -17.28 kcal/mol, followed by apigenin and caffeic acid at -16.72 and -14.96 kcal/mol, respectively. Considering the data about Allium sativum phytoconstituents, it seems that observable in silico interactions primarily derive from the presence of apigenin and caffeic acid. This study reinforces the notion that compounds from garlic are useful in managing hypertension and underscores the need for additional studies in vitro and in vivo.

The World Health Organization recorded 323,610,370 COVID-19 cases, with 5,529,693 fatalities. SARS-CoV-2 is one of seven coronaviruses known to cause severe lower respiratory tract dysfunction. One of the most well-known and widely disseminated plant species is Moringa oleifera Lam. (Moringaceae family). The World Health Organization recorded 323,610,370 COVID-19 cases, with 5,529,693 fatalities. SARS-CoV-2 is one of seven coronaviruses known to cause severe lower respiratory tract dysfunction. One of the most well-known and widely disseminated plant species is Moringa oleifera Lam. (Moringaceae family). The 3D crystallographic structure of the COVID19 receptor (PDB ID-6M71, 6VYO, 6VYB, and 6Y2F) was obtained from the Protein Data Bank and utilized as a protein target for in-silico experiments. Molecular docking was performed using Auto Dock 4 and AutoDock Vina. A blind docking approach was employed to encompass all possible ligand binding sites. The binding free energy (kcal/mol) was utilized to calculate the binding affinity. This study reveals that M. oleifera, a polyphenolic compound, may possess antiviral activity against the COVID19 receptor responsible for SARS-CoV-2 disease, as predicted in silico. Molecular docking data suggests that Anthraquinone (-7.4, -7.8, -7.7,-8.3 Kcal/mol.) and Sitogluside(-7.4, -7.1, -8.4,-7.3 Kcal/mol) have greater activity than Serpentine (-7.2, -7.6, -6.8,-7.5 Kcal/mol). They have good binding energy. & they are good energy booster in covid 19 disease.

The rising demand for sustainable and circular approaches in the agro-industrial sector has generated interest in repurposing herbal tea residues as sources of high-value bioactive compounds. This work focusses on recovering phytochemicals from Rosa canina L. peel and seed dust (by-products of processing of herbal tea in filter tea bags) using green extraction techniques. Two environmentally friendly technologies were used: ultrasound-assisted extraction (UAE) with a sonotrode and subcritical fluid extraction (SBFE). The extracts were qualitatively profiled using (HR) LC-ESI-QToF-MS/MS and quantified using HPLC-PDA. Both by-products contained phenolic substances, including gallic acid derivatives, ellagic acid, and flavonoids such as quercetin and quercetin-3-O-glucoside (only in the peel). Additionally, Folin–Ciocalteu’s assay was used to determine Total Phenolic content (TP). The extraction efficiency was considered in terms of phenolic compound recovery and total phenolic content obtained under the respective experimental conditions. The maximum TP for SBFE was reported in samples extracted with ethanol–water (48:52) at 180 °C, producing 3876.67 GAE mg/L for peel and 1648.57 GAE mg/L for seeds. In the UAE, extraction with ethanol–water (48:52) for 10 min yielded the maximum TP of 2773.81 GAE mg/L for peel and 957.86 GAE mg/L for seeds. These findings highlight the potential of R. canina infusion by-products as long-term sources of bioactive compounds for use in nutraceutical, cosmetic, and pharmaceutical industries.

Computational Screening of Bioactive Compounds Targeting Dihydrofolate Reductase in Trypanosoma brucei for Inhibitory Activity

Background: The way drug discovery is conducted has evolved from a singular focus on monotherapy to a more advanced approach which utilizes polypharmacology. The development of such an approach is critical to drug development, especially to drug development which is based on phytocompounds which targets multiple pathways at once. Objective: The aim of this paper is to conduct a narrative review on the use of network pharmacology poly pharmaceutical approaches to phytocompounds, starting from molecular profiling to therapeutic use. Methods: We conduct a narrative review on the current approach to the identification of active phytochemicals, bioactive compound screening, and drug discovery by network pharmacology. The review details experimental workflows, computational network pharmacology, database network pharmacology, and validation approaches which network pharmacology to drug development. Results: The application of network pharmacology to drug discovery has resulted in the refinement of methodologies used to elucidate functional polypharmacy and phytocompounds targeted complex interactions. Notable refinements advanced in bioactivity screening, linkable pharmacochemical repositories, and holistic omics frameworks. Multiple case studies show the delineation of herbal medicine action and the discovery of connected disease network therapeutic fusions. Synthesizing current bioinformatics enables rational, structure-based prediction of the protein in gene-protein interactions

Trichosanthes pericarpium (TP), a natural product rich in pharmacologically active constituents, exhibits potential cardioprotective effects. This study employed a ligand fishing strategy combined with identification to efficiently characterize the chemical ingredients of TP and rapidly screen for Beta-Klotho (βKlotho) agonists, utilizing affinity ultrafiltration combined high-performance liquid chromatography-mass spectrometry (AUF-LC-MS). As a result, a total of 59 compounds were tentatively characterized, and 7 potential ligands were fished out when βKlotho acted as the targeted protein. Subsequently, three representative angling compounds, including diosmetin-7-O-β-D-glucopyranoside, cucurbitacin B, and rutin, were further verified by molecular docking visualization analysis and in vitro activity validation assays. Cell viability assays demonstrated that all three aforementioned compounds significantly increase the viability of myocardial cells injured by ischemia and hypoxia. Furthermore, terminal deoxynucleotidyl transferase dUTP nick end labeling (TUNEL) assays demonstrated that these compounds significantly attenuated cardiomyocyte apoptosis. Collectively, this study establishes a novel strategy for the systematic characterization and screening of bioactive compounds in natural products, providing a solid foundation for the development of βKlotho agonists derived from TP.

The research involved the extraction and in vitro screening of bioactive compounds from several plant samples. The extraction process yielded the following extract percentages: Antidesma bunius (2.28%), Cordia myxa (1.93%), Syzygium cumini (1.87%), and Syzygium malacense (2.97%). Subsequently, each sample was fractionated using n-hexane, ethyl acetate, and methanol. The extracts and fractions were then tested in vitro for their inhibitory activity against α-glucosidase enzyme using a microplate reader. The findings revealed that all extracts demonstrated notable inhibitory activity, with IC50 values of 5.66 ppm, 6.03 ppm, 6.17 ppm, and 6.13 ppm respectively. Importantly, these values are lower than the IC50 of the standard drug, Acarbose (6.85 ppm), highlighting the superior α-glucosidase inhibitory potential of the plant extracts. This indicates their promise as natural antidiabetic agents.

An isoduprezianane-type sesquiterpene (1), with an unprecedented skeleton, along with rare isocedrenes (2-5) and known sesquiterpenes (6-11) were identified from the aerial parts of Ainsliaea pertyoides Franch. The structures, including absolute configurations, were established with a combination of NMR spectroscopy, single crystal X-ray diffraction analyses, and modified Mosher's method. The effect of these compounds on HIF-2α expression was evaluated using a laboratory-developed 786-O/HRE reporter cell line, which was designed for screening of bioactive compounds targeting HIF-2α signaling in ccRCC. As a result, compounds 8-11 suppressed HIF-2α expression without apparent cytotoxicity and further inhibited HIF-2α-regulated endothelial cell tube formation at 5 μM.

Oxidative stress is a significant trigger of degenerative diseases, caused by an imbalance between free radicals and the body's antioxidant defenses. This study aims to identify bioactive compounds from Spirulina platensis and to evaluate their antioxidant potential using an in-silico approach. Candidate screening was conducted using Gas Chromatography-Mass Spectrometry (GC-MS) analysis, antioxidant activity prediction, pharmacokinetic evaluation (Lipinski's Rule of Five), and ligand–receptor interaction analysis (molecular docking). GC-MS analysis identified 30 bioactive compounds across various classes, including hydrocarbons, alcohols, phenols, aldehydes, and steroids. Activity prediction showed that all compounds exhibited antioxidant potential with Pa > 0.7 and Pi > 0.3, meeting both Lipinski's criteria and drug-likeness requirements. Among them, phytol and ethyl iso-allochol were demonstrated binding energies (∆G) of –5.0 and –7.3 kcal/mol, respectively, which were lower than the natural ligand 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl) ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl) pyridin-2-amine with –8.3 kcal/mol, suggesting their potential as free radical inhibitors. The microalga S. platensis thus contains antioxidant-active compounds with promising potential for further development. However, additional evaluations through active compound isolation as well as in vitro and in vivo studies are required.

Kombucha is gaining global popularity due to its recognized health benefits, supported by testimonials and confirmed through cellular and clinical studies. Citrus-enriched Kombucha, known for its refreshing qualities, has seen increased demand. This study examined metabolic changes during the production of citrus-enriched Kombucha using Hamlin and LB8–9 Sugar Belle varieties with varying initial sucrose concentrations. Targeted and untargeted metabolomics revealed that higher sucrose levels increased concentrations of sugars, organic acids, and flavonoids. A notable conversion from aromadendrin to quercetin in the flavonoid synthesis pathway was observed in Hamlin Kombucha, possibly due to accelerated malolactic fermentation. The bioactivities of nine compounds, namely, neodiosmin, N-acetyl-dl-tryptophan, limonene, diosmin, indole-3-acetyl-l-aspartic acid, phloretin, (l)-2-aminoadipate, kaempferol 3-rhamninoside, and (R)-mevalonate, were successfully predicted using bioactivity-incorporated metabolomics, avoiding labor-intensive individual bioactivity assays. The model’s predictive power was validated by applying authentic standards in corresponding bioassays. This approach demonstrates that metabolomics combined with bioactivity assays can effectively predict the bioactivity of individual compounds in complex samples, offering a time-saving and less laborious alternative to traditional fractionation methods.

The overprescription and uses the antibiotics which are produced to rise of drug-resistant bacteria, and this causes a significant global public health threat, this led to discovery phytochemicals compounds such as natural products of medicinal plants which have antimicrobial agent. This study was aimed to evaluate antibacterial activity of alkaloids and phenols extracts of Borago officinalis against urinary tract infection UTI in waist province, Grampositive bacteria such as Staphylococcus aureus and Gram-negative bacteria such as Escherichia coli, Klebsiella pneumoniae, and Pseudomonas aeruginosa. Phenol extracts were having significant highest antibacterial activity at p≤0.05 against bacteria than alkaloids. The results showed the B. officinalis contains gallic, rutin, alkaloid, glycoside, tannins, and saponins through the estimation of active compounds in plant, The results of High-performance liquid chromatography (HPLC) showed occurrence Gallic acid, Apigenin, Ferulic acid, Qurcetine, Rutin, Sinapic acid compounds, the higher concentration compound was gallic (93.6mg/gm), while, Ferulic acid (44.6 mg/gm) lower concentration in plant. The results showed S. aureus was more sensitive for B. officinalis extracts, while P. aeruginosa was more resistance for each extract.

Effect of improved Yupingfeng powder prescription on interleukin-33/suppression of tumorigenicity 2 pathway in mice with ovalbumins-induced allergic rhinitis.

A magnetic nanoparticles-based ligand fishing method coupled with parallel artificial membrane permeability assay for rapid discovery and analysis of GSNO reductase inhibitors with good membrane permeability from Salvia miltiorrhiza Bunge.

BackgroundAberrant glycogen metabolism drives lipid accumulation and adaptive lipid homeostasis reprogramming, a metabolic adaptation critical for sustaining malignant progression and chemoresistance in cholangiocarcinoma (CCA). While our prior study highlighted glycogen degradation as pivotal for CCA tumorigenesis, the molecular mechanisms governing lipogenesis and its therapeutic exploitation remain elusive.MethodsWe performed single-cell RNA sequencing to explore metabolic status in CCA. A high-throughput screening of 994 bioactive compound library was performed to identify pharmacological agents capable of inhibiting CCA and targeting this metabolic vulnerability. The drug efficacy was demonstrated through in vitro and in vivo experiments. Additionally, a biotinylated WA derivative was synthesized and its target was investigated using liquid chromatography-tandem mass spectrometry. Validating the clinical potential of the compound for targeted antitumor therapy in combination with gemcitabine in vivo.ResultThrough integrated multi-omics analysis, we identified pronounced lipid droplet accumulation in CCA tissues. Subsequent high-throughput screening of bioactive compounds revealed Withaferin A (WA) as a potent dual suppressor of lipid deposition and cholangiocarcinogenesis. Mechanistically, WA directly binds acetyl-CoA carboxylase 1 (ACC1), inhibiting its catalytic conversion of acetyl-CoA to malonyl-CoA. Notably, resultant malonyl-CoA depletion abolished ACC1 auto-malonylation, thereby enhancing SQSTM1/p62-mediated cargo recognition and triggering selective autophagic degradation, consequently disrupting de novo lipogenesis and lipid droplet accumulation. Therapeutically, WA synergized with gemcitabine to enhance antitumor efficacy and prolong survival in preclinical models.ConclusionOur study confirms that pharmacological blockade of ACC1 significantly inhibits de novo lipogenesis and CCA tumorigenesis, suggesting that WA may serve as a potential small-molecule inhibitor targeting lipid metabolism for CCA treatment.Supplementary InformationThe online version contains supplementary material available at 10.1186/s13046-025-03564-8.

High-throughput screening uncloaks actionable compounds for ttmv::rara AML

Screening licorice for H2 receptor-binding anti-ulcer components using affinity chromatography.

Reverse transcriptase (RT), as an essential key enzyme in the replication process of the human immunodeficiency virus (HIV), serves as a crucial target for the development of anti-HIV drugs. Nevertheless, the frequent mutation of RT leads to drug resistance. Therefore, there is an urgent need for the rapid identification of the drug resistant-susceptible relationship. In this study, we developed the non-nucleoside RT inhibitor (NNRTI) and RT resistant-susceptible interaction prediction model (NRIP). By introducing a descriptor incorporating sequence description of RT mutation and nonuniform spatial shell structures combined with residue properties, NRIP was trained based on 4324 pairs of NNRTIs and RT interactions through an extreme gradient boosting (XGBoost) classifier. Results of 10-fold cross-validation indicated that the baseline of the sequence-descriptor-based model could reach the ROC-AUC of 0.886, which could further be increased to 0.967 by incorporating spatial descriptors. More importantly, NRIP could achieve the ROC-AUC of 0.971 and the PR-AUC of 0.974 on the independent testing dataset. Finally, a multistep virtual screening pipeline was constructed by incorporating the NRIP model with structure similarity calculation, drug likeness assessment, and molecular docking, illustrating the potential of screening bioactive compounds of natural compounds from FOODB.

Palmitate-induced hepatic insulin resistance as an in vitro model for natural and synthetic drug screening: A scoping review of therapeutic candidates and mechanisms.

BackgroundPhlebotomus (Larroussius) perniciosus (Diptera: Psychodidae) is the most common and predominant vector of Leishmania infantum in the Western Mediterranean region. Volatile organic compounds (VOCs) produced by vertebrates are important cues affecting the behaviour of blood-feeding insects. Generally, the identification of putative behaviourally active VOCs involves three distinct phases: extraction, chemical characterization and chemoreceptivity evaluation using electrophysiological techniques. Here, we present a simplified gas chromatography–mass spectrometry–electroantennographic detection (GC–MS–EAD) setup adapted for screening bioactive compounds in sand flies, in which the chemical identification and antennal responses are recorded simultaneously.MethodsThe method integrates: (i) a flow-splitter that balances the flow rate of the two outgoing streams, (ii) GC columns with different lengths and diameters in the two sections splitter-MS and splitter-EAD and (iii) an antennal signal amplifier. The GC–MS–EAD analysis was applied to headspace solid-phase microextraction (HS-SPME) extracts from a healthy dog, and antennal responses were recorded in female P. perniciosus sand flies.ResultsThe canine VOC profile was predominantly composed of aldehydes, with hexanal and nonanal eliciting the strongest antennal responses in P. perniciosus.ConclusionsThis simplified GC–MS-EAD system shows promise for broader application in the study of host–vector interactions. Its use across different host–vector pairs may enhance our understanding of these relationships and inform the development of strategies for integrated vector monitoring and control.Graphical