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Modeling Enzyme-Substrate Interaction with Localization-Delocalization Matrices
Enzymes are life’s catalysts par excellence. They are incredibly efficient and are mainly composed of protein—save prosthetic groups and/or nucleic...
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Sulfo-Biginelli reaction: an insight into interaction between sulfamides and enolizable ketones
The interaction employing sulfamide and enolizable ketones was closely inspected in Biginelli reaction. The three-component variation of the reaction...
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Structure-based drug design and molecular dynamics studies of an allosteric modulator targeting the protein–protein interaction site of PDK1
ContextProtein–protein interaction interfaces play a major role in cell signaling pathways. There is always a great interest in develo**...
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Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin
Despite diagnostic and therapeutic methods, cancer is a major cause of death worldwide. Since anticancer drugs affect both normal and cancer cells,...
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Routes of Conversion of 2,2-Di-(4-nitrophenyl)-1,1,1-trichloroethane into 4,4′-Dinitrobenzophenone via the Interaction with Nitrite Ion: Quantum Chemical Approach
AbstractQuantum-chemical simulations of the transformation of 2,2-di(nitrophenyl)-1,1,1-trichloroethane into 4,4′-dinitrobenzophenone during the...
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Efficient Pretreatment of Corn Straw with Ionic Liquid Composite System
Proton-type ionic liquids have been proved to be promising for the pretreatment of lignocellulosic biomass, because they can provide high yield...
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Application of Response Surface Methodology to Supercritical CO2 Extraction: Case Study on Coextraction of Carotenoids and Oil from Rosehip Shells and Seeds
Response surface methodology (RSM) is an experimental strategy widely used as a research tool in investigation. We reviewed 89 papers that used RSM...
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Design of a covalent protein-protein interaction inhibitor of SRPKs to suppress angiogenesis and invasion of cancer cells
Serine–arginine (SR) proteins are splicing factors that play essential roles in both constitutive and alternative pre-mRNA splicing. Phosphorylation...
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Conformation and molecular dynamics simulation of the interaction between cytochrome c and DNA
Cytochrome c (Cyt c) is a key molecule involved in mitochondria-mediated apoptosis. Cyt c is released into the cytoplasm to bind to apoptotic enzyme...
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Biotransformation of ginsenoside compound K using β-glucosidase in deep eutectic solvents
Ginsenoside compound K (CK) holds significant potential for application in the pharmaceutical industry, which exhibits numerous pharmacological...
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Interaction of Abiraterone and Its Pharmacologically Active Metabolite D4A with Cytochrome P450 2C9 (CYP2C9)
AbstractWe studied the interaction of the antitumor agent abiraterone and its pharmacologically active metabolite D4A, which is promising for use as...
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Assessing the role of redox partners in TthLPMO9G and its mutants: focus on H2O2 production and interaction with cellulose
BackgroundThe field of enzymology has been profoundly transformed by the discovery of lytic polysaccharide monooxygenases (LPMOs). LPMOs hold a...
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Thermal and electrochemical studies of the interaction of organophilic montmorillonite and chlorpyrifos
This work investigates the thermal and electrochemical interaction of montmorillonite Clay (Mt) and a modified montmorillonite Clay (Mt-M) with a...
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Physical Chemistry Study of Graphite Liquid Exfoliation through (π–π) Interaction by (n)-Annulene
Abstractπ–π Non-covalent interaction, especially important in intermolecular interactions involving ( n )-Annulene-graphene aromatic rings in...
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Structural Information and Drug–Enzyme Interaction of the Non-Nucleoside Reverse Transcriptase Inhibitors Based on Computational Chemistry Approaches
Non-nucleoside reverse transcriptase inhibitors, such as nevirapine, TIBO, HEPT, and efavirenz, are very specific to HIV-1 reverse transcriptase...
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C3-symmetric tripalladium(II) complex for catalysis via geometrical coincident interaction with C3-symmetric substrate
Reaction of cis -protected [(Me 4 en)Pd(SO 4 )] with the newly designed C 3 -symmetric Ba 3 L anionic ligand produces a stable trinuclear [(Me 4 enPd) 3 L] in a cis -...
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Preparation of C-Terminal Epitope Imprinted Particles for Recognition of Cytochrome c Assisted with γ-Cyclodextrin by Host-Guest Interaction
A kind of epitope surface imprinted particles was synthesized to selectively recognize cytochrome c (Cyt c) by a novel strategy assisted with...
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Novel Adsorbents for the Determination of Amino Acids in Soil Extracts by Hydrophilic Interaction Liquid Chromatography with Mass Spectrometric Detection
AbstractAdsorbents based on various substrates—silica and a copolymer of styrene with divinylbenzene—are developed for the determination of amino...
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New Biological Evaluation of Thienoquinolines as Disruptors of the PKCε/RACK2 Protein–Protein Interaction
AbstractThe superfamily of the protein kinase C (PKC) comprises ten isozymes and is widely known for its key role in signal transduction. Protein...
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Interaction mechanisms of ACE inhibitory peptides: molecular docking and molecular dynamics simulation studies on five wheat gluten derived peptides
The angiotensin I-converting enzyme (ACE) inhibitory activity of five wheat gluten-derived peptides Ala-Pro-Ser-Tyr (APSY), Leu-Val-Ser (LVS),...
