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 Sep 2024·Molecular Catalysis

A novel tetra(4-pyridyl)porphyrin-palladium(0) functionalized polyacrylonitrile fiber as highly efficient and recyclable heterogeneous catalyst for the Heck reaction

Author: Liu, Chunyan ; Zheng, Jiangyu ; Wang, Lu ; Wu, Zhiying ; Xiao, Jian ; Ren, Bo

A novel tetra(4-pyridyl)porphyrin-chelated palladium(0) nanoparticles functionalized polyacrylonitrile fiber (PANTPPF-Pd(0)) was prepared for the first time.Some necessary methods including Fourier transform IR spectroscopy (FTIR), XPS, etc. were used to verify the micro structure and properties of PANTPPF-Pd(0).Furthermore, with the Heck reaction chosen as a model reaction to determine the catalytic activity of PANTPPF-Pd(0), the experiment results shows that PANTPPF-Pd(0) can efficiently catalyze the Heck reaction with high yields (47-99%) in extensive substrate scope (46 examples) under non-solvent condition.Noteworthily, the average size of Pd(0) nanoparticles observed by transmission electron microscopy (TEM) slightly increased from 2.32 nm to 2.59 nm after recycled 8 times achieving an 99% isolated yield of Heck reaction catalyzed by PANTPPF-Pd(0), which proves that the PANTPPF-Pd(0) can maintain satisfactory recyclability.Finally, based on the π-π stacking interactions and dipolar-dipolar interaction between tetra(4-pyridyl)porphyrin moieties in PANTPPF-Pd(0) and substrates, a novel heterogeneous "capture-catalyze" mechanisms was proposed.

01 Jan 2022·Journal of Nanoparticle Research

Synthesis of palladium supported on mesoporous hydroxyapatite from oyster shells for use as efficient, green, and recyclable catalyst for Heck reactions

Author: Xie, Xiangyu ; Kang, Xinhuang ; Wu, Yulian ; Lin, Xianjia ; Wen, Yanmei ; Luo, Wenyi

Homogeneous catalysts exhibit several drawbacks, such as high cost, difficulty of separation, and non-recyclability, necessitating the development of heterogenous catalysts to solve these problems.Hydroxyapatite (HAP) can be used as a catalyst carrier owing to its surface acid-base adjustability and strong ion exchange properties.Oyster shell is one of the primary natural sources of hydroxyapatite.The use of cuttlefish bone as a source of hydroxyapatite can also facilitate the recycling of bone waste and reduce the consumption of scarce biol. resources and limit environmental pollution.In this study, a heterogeneous catalyst was synthesized by the immobilization of Pd on hydroxyapatite obtained by the hydrothermal method using naturally abundant oyster shells as the calcium source, ammonium dibasic phosphate as the phosphorus source, and cetyltrimethylammonium bromide as the porogen.The synthesized heterogeneous catalyst was characterized using N₂-physisorption (adsorption-desorption) measurements, X-ray diffraction anal., XPS, inductively coupled plasma mass spectrometry, transmission electron microscopy, and temperature-programmed reduction and desorption measurements.The Pd/HAP catalyst shows high catalytic activity for the cross-coupling reaction between iodobenzene and olefins, resulting in yields greater than 67%.Moreover, the Pd/HAP catalyst could be recycled and reused six times with slight reduction in the yield, and thus, is highly stable and recyclable.In addition, it is suitable for use in Heck cross-coupling reactions between various aryl halides and alkenes.Thus, the synthesized catalyst should find extensive use in synthetic chem.

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Indication	Highest Phase	Country/Location	Organization	Date
Bacterial Infections	Discovery	United States	Pharmacia & Upjohn Co., Inc.	-
Carcinoma	Discovery	United States	Pharmacia & Upjohn Co., Inc.	-

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