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Antiviral drug resistance in influenza infections has been a major threat to public health. To develop a broad-spectrum inhibitor of influenza to combat the problem of drug resistance, we previously identified the highly conserved E339...R416 salt bridge of the nucleoprotein trimer as a target and compound as an inhibitor disrupting the salt bridge with an EC = 2.7 μM against influenza A (A/WSN/1933). We have further modified this compound via a structure-based approach and performed antiviral activity screening to identify compounds and with EC values of 110 and 120 nM, respectively, and without measurable host cell cytotoxicity. Compared to the clinically used neuraminidase inhibitors, these two compounds showed better activity profiles against drug-resistant influenza A strains, as well as influenza B, and improved survival of influenza-infected mice.
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http://dx.doi.org/10.1021/acs.jmedchem.9b01244 | DOI Listing |
Food Funct
September 2025
Science and Technology Innovation Center, Hunan University of Chinese Medicine, Hunan, China.
Neomangiferin (NG) is an active ingredient extracted from mango, recognized for its antioxidant potential. However, its anti-aging efficacy remains largely unexplored. This study employed () to evaluate the anti-aging activity of NG and investigate the corresponding molecular mechanism.
View Article and Find Full Text PDFBioresour Technol
September 2025
Institute of Urban Agriculture, Chinese Academy of Agricultural Sciences, Chengdu 610213, China. Electronic address:
Microbial desalination cells (MDCs) have traditionally employed simplified NaCl solutions as feedwater for synchronous desalination and bioenergy recovery. Nevertheless, the specific mechanisms by which MDCs remove complex multi-ions from saline wastewater remain obscure. This study thoroughly investigated ion migration, bioelectrochemical dynamics, and microbial ecological responses across three distinct configurations: monovalent ions - PMDC, divalent cations - CMDC and anions - AMDC.
View Article and Find Full Text PDFJ Phys Chem B
September 2025
School of Science, RMIT University, Melbourne 3000, Australia.
Pentameric ligand-gated ion channels control synaptic neurotransmission via an allosteric mechanism, whereby agonist binding induces global protein conformational changes that open an ion-conducting pore. For the proton-activated bacterial () ligand-gated ion channel (GLIC), high-resolution structures are available in multiple conformational states. We used a library of atomistic molecular dynamics (MD) simulations to study conformational changes and to perform dynamic network analysis to elucidate the communication pathways underlying the gating process.
View Article and Find Full Text PDFJ Chem Phys
September 2025
Department of Chemistry Education and Graduate Department of Chemical Materials, Pusan National University, Busan 46241, Republic of Korea.
Alkali salt-doped ionic liquids are emerging as promising electrolyte systems for energy applications, owing to their excellent interfacial stability. To address their limited ionic conductivity, various strategies have been proposed, including modifying the ion solvation environment and enhancing the transport of selected ions (e.g.
View Article and Find Full Text PDFJ Biomol Struct Dyn
September 2025
Enzyme and Microbial Technology Research Center, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, Serdang, Selangor, Malaysia.
A thermostable paraoxonase (S3wahi-PON) from sp. strain S3wahi was recently characterised and shown to possess stability across a broad temperature range. This study expands upon the initial biochemical characterisation of S3wahi-PON by investigating the structural determinants and conformational adaptability that contribute to its thermostability, using an integrated approach that combines biophysical techniques and molecular dynamics (MD) simulations across a temperature range of 10 °C to 90 °C.
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