DFT-Guided Design of a Multi-Enzyme Mimetic High-Entropy Nanozyme for Cascaded Glutathione Detection and Point-of-Care Testing.
Sign Up to like & getrecommendations! Published in 2025 at "Advanced science"
DOI: 10.1002/advs.202515765
Abstract: Despite of the various advantages of Prussian blue analogs (PBA), most of the previous studies rely on conventional empirical and trial‐and‐error methods for identifying the effective catalytic activity. Theory‐guided design using predictive models is leading… read more here.
Keywords: detection; point care; guided design; entropy ... See more keywords
Computation‐Guided Design of a Stimulus‐Responsive Multienzyme Supramolecular Assembly
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DOI: 10.1002/cbic.201700425
Abstract: The construction of stimulus-responsive supramolecular complexes of metabolic pathway enzymes, inspired by natural multienzyme assemblies (metabolons), provides an attractive avenue for efficient and spatiotemporally controllable one-pot biotransformations. We have constructed a phosphorylation- and optically responsive… read more here.
Keywords: stimulus; guided design; computation guided; multienzyme ... See more keywords
Target‐Guided Design and Synthesis of Aryl‐Functionalized Promysalin Analogs
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DOI: 10.1002/cbic.202401030
Abstract: The development of new narrow‐spectrum antibiotics is a promising approach to combat antibiotic resistance. Promysalin, a secondary metabolite isolated from Pseudomonas putida, exhibits potent species‐specific inhibition of the pathogen P. aeruginosa (IC50 21 nM). Herein, the… read more here.
Keywords: target guided; guided design; synthesis; target ... See more keywords
Immunogenicity‐Guided Design of an Acinetobacter baumanii Vaccine
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DOI: 10.1002/eji.70019
Abstract: The development of vaccines represents a promising and safe strategy to combat multidrug‐resistant (MDR) Acinetobacter baumannii (A. baumannii) infections. In this study, we designed and evaluated a dendritic cell (DC)‐targeting multiepitope peptide‐based biomimetic nanovaccine for… read more here.
Keywords: biomimetic nanovaccine; baumannii; guided design; acinetobacter ... See more keywords
Structure-guided design and evaluation of CRM197-scaffolded vaccine targeting GnRH for animal immunocastration
Sign Up to like & getrecommendations! Published in 2024 at "Applied Microbiology and Biotechnology"
DOI: 10.1007/s00253-024-13348-3
Abstract: Immunocastration is a humane alternative to surgical castration for controlling population and estrous behaviors in animals. Gonadotropin-releasing hormone (GnRH), the pivotal initiating hormone of the hormonal cascade in mammals, is the optimal target for immunocastration… read more here.
Keywords: crm197; guided design; structure guided; immunocastration ... See more keywords
Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element
Sign Up to like & getrecommendations! Published in 2018 at "European Journal of Medicinal Chemistry"
DOI: 10.1016/j.ejmech.2018.03.004
Abstract: Abstract There are currently no approved vaccines or small molecule therapeutics available for the prophylaxis or treatment of Middle East Respiratory Syndrome coronavirus (MERS-CoV) infections. MERS-CoV 3CL protease is essential for viral replication; consequently, it… read more here.
Keywords: guided design; structure guided; 3cl protease; mers cov ... See more keywords
Hot-spot guided design of macrocyclic inhibitors of the LSD1-CoREST1 interaction
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DOI: 10.1016/j.tet.2019.130685
Abstract: Abstract New modalities such as cyclic peptides are attractive structures to inhibit challenging targets. The interaction between LSD1 and CoREST1 is required for histone demethylation and represents an attractive therapeutic target. The large interaction surface… read more here.
Keywords: guided design; lsd1 corest1; interaction; hot spot ... See more keywords
Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.0c02118
Abstract: NIMA-related kinase 1 (Nek1) has lately garnered attention for its widespread function in ciliogenesis, apoptosis, and the DNA-damage response. Despite its involvement in various diseases and its potential as a cancer drug target, no directed… read more here.
Keywords: nek1 inhibitor; kinase; guided design; structure guided ... See more keywords
Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.2c00224
Abstract: The worldwide impact of the ongoing COVID-19 pandemic on public health has made imperative the discovery and development of direct-acting antivirals aimed at targeting viral and/or host targets. SARS-CoV-2 3C-like protease (3CLpro) has emerged as… read more here.
Keywords: structure; guided design; like protease; design ... See more keywords
Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c01496
Abstract: Aminoacyl-tRNA synthetases (aaRSs) are promising antimicrobial targets due to their essential roles in protein translation, and expanding their inhibitory mechanisms will provide new opportunities for drug discovery. We report here that halofuginone (HF), an herb-derived… read more here.
Keywords: structure; guided design; prolyl trna; atp aided ... See more keywords
Unlocking the Translational Potential of Nanophotonic Biosensors: Perspectives on Application-Guided Design
Sign Up to like & getrecommendations! Published in 2025 at "ACS Photonics"
DOI: 10.1021/acsphotonics.5c00838
Abstract: Biochemical sensing platforms have become indispensable to critical decision-making across healthcare, security, and industrydelivering essential data that powers AI systems and shaping our modern lifestyles. This growing reliance on biosensors has elevated expectations, creating demand… read more here.
Keywords: application guided; translational potential; guided design; nanophotonic biosensors ... See more keywords