Covalent binding
View article: Exploratory Covalent Docking of Michael-Acceptor Natural Products at Reactive Cysteines in Cancer Tyrosine Kinases
Exploratory Covalent Docking of Michael-Acceptor Natural Products at Reactive Cysteines in Cancer Tyrosine Kinases Open
Tyrosine kinases (TKs) and cyclin-dependent kinases (CDKs) contain reactive cysteines that can be exploited by targeted covalent inhibitors. In this exploratory computational study, we asked whether selected natural-product-like (NP-like) …
View article: Silica gel with covalently attached bambusuril macrocycle for dicyanoaurate sorption from water
Silica gel with covalently attached bambusuril macrocycle for dicyanoaurate sorption from water Open
Anion removal from aqueous solutions remains a major challenge due to the strong hydration of anions. Here, we report the preparation of silica gel functionalized with covalently anchored bambusuril macrocycles. In aqueous solution, this m…
View article: Room-temperature covalent organic polymers with hydroxyl engineering for ultra-high polychlorinated biphenyls uptake
Room-temperature covalent organic polymers with hydroxyl engineering for ultra-high polychlorinated biphenyls uptake Open
View article: Covalent Docking to the Active Sites of Thiamine Diphosphate-Dependent Enzymes
Covalent Docking to the Active Sites of Thiamine Diphosphate-Dependent Enzymes Open
The search for novel low-molecular regulators using molecular docking continues to be crucial for addressing challenges in modern biomedical science. However, the current literature lacks examples of modeling covalent interactions between …
View article: Synthesis of Bioconjugation Reagents for Use in Covalent Cross-Linking of Proteins by Azide–Alkyne Cycloaddition
Synthesis of Bioconjugation Reagents for Use in Covalent Cross-Linking of Proteins by Azide–Alkyne Cycloaddition Open
A series of azido- and cyclooctyne-functionalized N-hydroxysuccinimidyl esters (NHS esters) and benzotriazolides were prepared and used as N-acylation reagents to obtain azido- (BSA-1) and cyclooctyne-functionalized bovine serum albumin pr…
View article: Nature-Inspired Pathogen and Cancer Protein Covalent Inhibitors: From Plants and Other Natural Sources to Drug Development
Nature-Inspired Pathogen and Cancer Protein Covalent Inhibitors: From Plants and Other Natural Sources to Drug Development Open
Nature has long served as a prolific source of bioactive compounds, offering structurally diverse scaffolds for the development of therapeutics. In recent years, increasing attention has been given to nature-inspired covalent inhibitors, m…
View article: Laser‐Initiated Covalent Functionalization of Graphene Using Perfluorophenylazides with Local Addend‐Binding Control
Laser‐Initiated Covalent Functionalization of Graphene Using Perfluorophenylazides with Local Addend‐Binding Control Open
This study investigates the laser‐activated covalent functionalization of graphene using methyl‐4‐azidotetrafluorobenzoate (PFPA‐CO 2 Me) as heterobifunctional model compound. By introducing perfluorophenyl azides to the portfolio of suita…
View article: Light‐Gated Amine Exchange in Diarylethene‐Crosslinked Microgels
Light‐Gated Amine Exchange in Diarylethene‐Crosslinked Microgels Open
The functionalization of microgels with photoswitchable moieties enables the construction of multi‐responsive systems, which are highly interesting for biological applications, for example, in drug delivery. Controlling the reversible upta…
View article: Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing
Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing Open
Targeted covalent inhibitors represent a promising class of drugs that form specific chemical bonds with their biological targets. There are a multitude of molecular systems where covalent inhibitors could address human health challenges. …
View article: Application and Cross-Validation of a High-Throughput SPR Method for Characterizing Covalent Binding Ligands
Application and Cross-Validation of a High-Throughput SPR Method for Characterizing Covalent Binding Ligands Open
We validate and present the application of a high-throughput surface plasmon resonance (SPR) method utilizing a regenerable sensor chip method for rapid determination of k inact/K I of irreversible coval…
View article: Effects of drugs covalent binding on DNA: joint use of microRaman spectroscopy and HRTEM imaging
Effects of drugs covalent binding on DNA: joint use of microRaman spectroscopy and HRTEM imaging Open
The detailed understanding of drugs interaction with cells biomolecules is fundamental to evaluate the most efficient drug dosage. In this work we provide details on the structural modification occurring to DNA upon cross-links formation w…
View article: Adsorption or covalent binding of a lectin to a nanoparticle and their immobilization for biosensing: Is it a compromise between simplicity and performance?
Adsorption or covalent binding of a lectin to a nanoparticle and their immobilization for biosensing: Is it a compromise between simplicity and performance? Open
Lectin-based techniques for sensing have gained a great interest in the past decades thanks to the carbohydrate-recognizing and binding activities of lectins. Additionally, with the exponential rise of nanomaterial research, many scientist…
View article: Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing
Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing Open
Targeted covalent inhibitors represent a promising class of drugs that form specific chemical bonds with their biological targets. There are a multitude of molecular systems where covalent inhibitors could address human health challenges. …
View article: Author Correction: Factors affecting irreversible inhibition of EGFR and influence of chirality on covalent binding
Author Correction: Factors affecting irreversible inhibition of EGFR and influence of chirality on covalent binding Open
View article: Species-Dependent Metabolism of a Covalent nsP2 Protease Inhibitor with In Vivo Antialphaviral Activity
Species-Dependent Metabolism of a Covalent nsP2 Protease Inhibitor with In Vivo Antialphaviral Activity Open
RA-0002034 (1) is a potent covalent inhibitor targeting the nsP2 cysteine protease. The species-dependent pharmacokinetics and metabolism of 1 were investigated to evaluate its therapeutic potential. Pharmacokinetic profiling…
View article: Non-covalent and covalent binding of proteins on ultrananocrystalline diamond films with different surface terminations
Non-covalent and covalent binding of proteins on ultrananocrystalline diamond films with different surface terminations Open
View article: Covalent binding of thioredoxin to TXNIP is required for diet-induced insulin resistance in the liver
Covalent binding of thioredoxin to TXNIP is required for diet-induced insulin resistance in the liver Open
Hepatic insulin resistance is an important pathophysiology in type 2 diabetes, and the mechanisms by which high-caloric diets induce insulin resistance are unclear. Among vertebrate animals, mammals have retained a unique molecular change …
View article: HR‐MS Analysis of the Covalent Binding of Edaravone to 5‐Formylpyrimidine Bases and a DNA Oligonucleotide Containing a 5‐Formylcytidine Residue
HR‐MS Analysis of the Covalent Binding of Edaravone to 5‐Formylpyrimidine Bases and a DNA Oligonucleotide Containing a 5‐Formylcytidine Residue Open
Rationale Edaravone (EDA) is a radical scavenger and an antioxidant drug approved to treat amyotrophic lateral sclerosis and used as a research tool to explore treatment of neurodegenerative diseases and cancers. It is also a reactive agen…
View article: Characterization of catalyst enzyme by covalent binding chemical immobilization functions on a novel support surface
Characterization of catalyst enzyme by covalent binding chemical immobilization functions on a novel support surface Open
Cabbage legs peroxidase was used in this study as an economical peroxidase enzyme. Inorganic low-cost supports surfaces such as black stone BS, sand S and quartz rock QR, were utilized to immobilize the catalyst enzyme. One of the chemical…
View article: Functionalized poly(aspartic acid) hydrogel particles as carriers for covalent enzyme immobilization
Functionalized poly(aspartic acid) hydrogel particles as carriers for covalent enzyme immobilization Open
Functionalized poly(aspartic acid) (PASP) hydrogels enhance enzyme immobilization: carrier II notably extends Candida antarctica lipase B's stability and reusability.
View article: Engineering proteins for covalent reactivity
Engineering proteins for covalent reactivity Open
NeissLock technology employs a self-processing module derived from Neisseria meningitidis to drive calcium-inducible, protein:protein covalent conjugation using only the twenty naturally occurring amino acids. The original iteration of the…
View article: Classifying covalent protein binders by their targeted binding site
Classifying covalent protein binders by their targeted binding site Open
Covalent protein targeting represents a powerful tool for protein characterization, identification, and activity modulation. The safety of covalent therapeutics was questioned for many years due to the possibility of off-target binding and…
View article: A Spectroscopic and In Silico Description of the Non-Covalent Interactions of Phthalic Acid Imide Derivatives with Deoxyribonucleic Acid—Insights into Their Binding Characteristics and Potential Applications
A Spectroscopic and In Silico Description of the Non-Covalent Interactions of Phthalic Acid Imide Derivatives with Deoxyribonucleic Acid—Insights into Their Binding Characteristics and Potential Applications Open
The treatment of cancer represents one of the most significant challenges currently facing modern medicine. The search for new drugs that are effective in the treatment of patients is an ongoing endeavor. It is frequently the case that the…
View article: The key to 2,6-dichloro-1,4-benzoquinone reproductive toxicity and green tea detoxification: Covalent binding and competitive binding
The key to 2,6-dichloro-1,4-benzoquinone reproductive toxicity and green tea detoxification: Covalent binding and competitive binding Open
Halobenzoquinones (HBQs) are ubiquitous disinfection by-products (DBPs) in chlorinated drinking water with various health risks including reproductive toxicity, while the potential mechanisms are still unclear. Although green tea exhibits …
View article: Precious Cargo: The Role of Polymeric Nanoparticles in the Delivery of Covalent Drugs
Precious Cargo: The Role of Polymeric Nanoparticles in the Delivery of Covalent Drugs Open
Covalent drugs can offer significant advantages over non-covalent drugs in terms of pharmacodynamics (i.e., target-binding properties). However, the development of covalent drugs is sometimes hampered by pharmacokinetic limitations (e.g., …
View article: Selection of antibody-binding covalent aptamers
Selection of antibody-binding covalent aptamers Open
Aptamers are oligonucleotides with antibody-like binding function, selected from large combinatorial libraries. In this study, we modified a DNA aptamer library with N-hydroxysuccinimide esters, enabling covalent conjugation with cognate p…
View article: Structural Basis for Substrate Binding, Catalysis and Inhibition of Breast Cancer Target Mitochondrial Creatine Kinase by Covalent Inhibitor via Cryo-EM
Structural Basis for Substrate Binding, Catalysis and Inhibition of Breast Cancer Target Mitochondrial Creatine Kinase by Covalent Inhibitor via Cryo-EM Open
Mitochondrial creatine kinases are key players in maintaining energy homeostasis in cells by working in conjunction with cytosolic creatine kinases for energy transport from mitochondria to cytoplasm. High levels of MtCK observed in Her2+ …
View article: Non‐Covalent and Covalent Binding of New Mixed‐Valence Cage‐like Polyoxidovanadate Clusters to Lysozyme
Non‐Covalent and Covalent Binding of New Mixed‐Valence Cage‐like Polyoxidovanadate Clusters to Lysozyme Open
The high‐resolution X‐ray structures of the model protein lysozyme in the presence of the potential drug [V IV O(acetylacetonato) 2 ] from crystals grown in 1.1 M NaCl, 0.1 M sodium acetate at pH 4.0 reveal the binding to the protein of di…
View article: Exploration of DNA-Covalently Binding Proteins and the Applications as Biosensing Elements
Exploration of DNA-Covalently Binding Proteins and the Applications as Biosensing Elements Open
View article: Facile method for covalently binding peptides onto polycaprolactone films and nanofibers
Facile method for covalently binding peptides onto polycaprolactone films and nanofibers Open
Polycaprolactone (PCL) is an inexpensive polymer used in numerous biomedical applications due to its biocompatibility and gradual biodegradation. While PCL scaffolds with diverse topographical features are well characterized, it is challen…