Nipah Virus is a re-emerging zoonotic paramyxovirus that poses a significant threat to both swine industry and human health. The pursuit of potential antiviral agents with both preventive and therapeutic properties holds promise for targeting such viruses. To expedite this search, leveraging computational biology is essential. Streptomyces is renowned for its capacity to produce large and diverse metabolites with promising bioactivities. In the current study, we conducted a comprehensive structure-based virtual screening of 6524 Streptomyces spp. metabolites sourced from the StreptomeDB database to evaluate their potential inhibitory effects on three Nipah virus fusion (NiVF) protein conformations: NiVF pre-fusion 1-mer (NiVF-1mer), pre-fusion 3-mer (NiVF-3mer), and NiVF post-fusion (NiVF-PoF). Prior to virtual screening, the drug-likeness of Streptomyces spp. compounds was profiled using ADMET properties. From the 913 ADMET-filtered compounds, the subsequent targeted and confirmatory blind docking analysis revealed that S896 or virginiamycin M1, a known macrolide antibiotic, showed a maximum binding affinity with the NiVF proteins, suggesting a multi-targeting inhibitory property. In addition, the 200-ns molecular dynamics simulation and MM/PBSA analyses revealed stable and strong binding affinity between the NiVF-S896 complexes, indicating favorable interactions between S896 and the target proteins. These findings suggest the potential of virginiamycin M1, an antibiotic, as a promising multi-targeting antiviral drug. However, in vitro and in vivo experimental validations are necessary to assess their safety and efficacy.

01 Mar 2025·Food Chemistry

Confirmation of the unexpected occurrence of bitterness-inducing cucurbitacins in edible unripe melons by a two-step workflow based on liquid chromatography with combined UV and high-resolution MS detection

Article

Author: Didonna, Adriano ; Castellaneta, Andrea ; Cataldi, Tommaso R I ; Calvano, Cosima Damiana ; Palmitessa, Onofrio Davide ; Renna, Massimiliano ; Santamaria, Pietro ; Somma, Annalisa ; Losito, Ilario

Plant metabolites known as cucurbitacins are known to impart an unpleasant bitter taste to edible fruits and even lead to severe health complications after the ingestion of relatively high amounts. In this study, an analytical method based on reversed phase liquid chromatography with combined detection by UV spectroscopy and atmospheric pressure chemical ionization high-resolution single/tandem mass spectrometry was applied to confirm the occurrence of four cucurbitacins (B, D, and R, and 23,24-dihydro cucurbitacin B) previously inferred in unexpectedly bitter-tasting fruits of an Italian variety (Scopatizzo) of unripe melon (Cucumis melo L.), known for the sweetness of its fruits. The method also unveiled the occurrence of eleven different cucurbitacins in not edible fruits of "exploding (squirting) cucumber" (Ecballium Elaterium L.), a well-known natural source of cucurbitacins. The unexpected occurrence of cucurbitacins in Scopatizzo fruits warrants further investigation into the factors triggering their biosynthesis, to help preventing both economic losses for farmers and potential health risks for consumers.

01 Feb 2025·Food Bioscience

Psyllium Husk Powder improves constipation by remodeling gut microbiota and improving intestinal metabolites

Author: Lv, Quanhong ; Liu, Liangzhong ; Wang, Zhengyu ; Zhu, Zhe

Constipation is a gastrointestinal disorder related to intestinal flora imbalance and inflammation.Numerous clin. studies have affirmed the efficacy of psyllium husk powder (PHP) in alleviating constipation; however, the efficacy and specific mechanism of PHP in alleviating constipation still lack comprehensive and in-depth discussions.In this study, we comprehensively investigated the mechanism by which round-bracted psyllium husk powder improves loperamide hydrochloride-induced constipation in mice, focusing on gut microbiota and fecal metabolic profiles while comparing the effects of PHP interventions at varying doses to polyethylene glycol 4000 bulk treatment for a comprehensive evaluation of PHP′s efficacy in alleviating constipation.Our findings revealed that PHP significantly reduced defecation time and increased fecal output, weight, water content, intestinal motility, and short-chain fatty acid (SCFA) concentrations while pos. influencing intestinal inflammation and promoting repair of the intestinal barrier, and higher doses of PHP demonstrate optimal efficacy.Furthermore, PHP markedly modified the microbial composition in constipated mice by enhancing the abundance of beneficial bacteria, particularly Akkermansia muciniphila.UPLC-QTOF-MS/MS analyses indicated that PHP contributed to elevated levels of Cucurbitacin B, BIX 01294 Trihydrochloride along with peptides like Asp-Gly-Lys-Ile-Leu and Val-Met-Met-Val-Arg among other potentially beneficial metabolites.KEGG pathway anal. revealed that PHP alleviates constipation by modulating metabolic pathways associated with SCFA production, beneficial microbiota colonization, and the reduction of intestinal inflammation, encompassing ABC transporters, biosynthesis of unsaturated fatty acids, and galactose metabolism etc.In conclusion, PHP can effectively relieve constipation by remodeling the structure of the gut microbiota while enhancing its associated metabolic pathways and products.

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Indication	Highest Phase	Country/Location	Organization	Date
Squamous Cell Carcinoma of the Larynx	Preclinical	China	The Second Affiliated Hospital of Anhui Medical University	01 Jan 2024

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