Enzymes are highly specific biological catalysts that accelerate the rate of chemical reactions within the cell. Our knowledge of how enzymes work remains incomplete. Computational methodologies such as molecular mechanics (MM) and quantum mechanical...
Enzymes play a key-role in organic matter dynamics and strong scientific attention has been given to them lately, especially to their response to climate and substrate chemical composition. Accordingly, in this study, we investigated the effects of c...
The genome-scale metabolic model (GEM) is a powerful tool for interpreting and predicting cellular phenotypes under various environmental and genetic perturbations. However, GEM only considers stoichiometric constraints, and the simulated growth and...
Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to...
An enzyme membrane reactor is an attractive tool for producing oligosaccharides from biomass-based polysaccharides. However, kinetic modeling and reactor design based on the rate equations have rarely been reported for enzyme membrane reactors becaus...
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To improve the biodegradation efficiency of fluoroquinolone antibiotics during sewage treatment, fluoroquinolone aerobic, anaerobic and facultative degrading enzymes for fluoroquinolone degradation were modified by molecular docking and homology mode...
Accurate prediction of enzyme turnover numbers (
The working principle of enzyme-based biofuel cells (EBFCs) is the same as that of conventional fuel cells. In an EBFC system, the electricity-production process is very intricate. Analysis requires a mathematical model that can adequately describe t...
This study investigates the enzyme-assisted extraction (EAE) of bioactive compounds from the pseudo-fruit of the wild rose (Rosa canina L.), also known as rosehip, using a commercial cellulolytic enzyme preparation, Cellic® CTec3 HS. The effects...
Genome-scale metabolic models (GEMs) play an important role in the phenotype prediction of microorganisms, and their accuracy can be further improved by integrating other types of biological data such as enzyme concentrations and kinetic coefficients...
Biosensor behaviour is characterised by non-linear differential equations that describe well-defined physical, chemical, and biological processes. Mathematical modelling of these biosensors is highly desirable since they have many applications. These...
Uptake transporter organic anion transporting polypeptides (OATPs), efflux transporters (P-gp, BCRP and MRP2) and cytochrome P450 enzymes (CYP450s) are widely expressed in the liver, intestine or kidney. They coordinately work to control drug disposi...
Enzyme engineering drives innovation in biotechnology, medicine, and industry, yet conventional approaches remain limited by labour-intensive workflows, high costs, and narrow sequence diversity. Artificial intelligence (AI) is revolutionising this f...
This study explores the impact of water and nitrogen management on the dynamics of water, heat, and nitrogen in farmland soil. It also explores the correlations soil factors, enzyme activity, and crop yield. To achieve this, field experiments and HYD...
In eukaryotes, mitochondrial RNAs (mt-tRNAs and mt-rRNAs) are subject to specific nucleotide modifications, which are critical for distinct functions linked to the synthesis of mitochondrial proteins encoded by mitochondrial genes, and thus for oxida...
The pregnane X receptor (PXR) is a drug/xenobiotic-activated transcription factor of crucial importance for major cytochrome P450 xenobiotic-metabolizing enzymes (CYP) expression and regulation in the liver and the intestine. One of the major target...
The development of reliable predictive models for soil behavior represents a crucial advancement in geotechnical engineering, particularly for optimizing material compositions and reducing experimental uncertainties. Traditional experimental approach...
Aims: Angiotensin-converting enzyme 2 (ACE2) plays an important role in the entry of coronaviruses into host cells. The current paper described how carnosine, a naturally occurring supplement, can be an effective drug candidate for coronavirus diseas...
Currently, great attention is focused on conducting manufacture processes using clean and eco-friendly technologies. This research trend also relates to the production of immobilized biocatalysts of industrial importance using matrices and methods th...
The interaction of small organic molecules such as drugs, agrochemicals, and cosmetics with cytochrome P450 enzymes (CYPs) can lead to substantial changes in the bioavailability of active substances and hence consequences with respect to pharmacologi...
Background/Objectives: Thrombotic diseases (TDs), currently the number one killer worldwide, account for the highest mortality rate globally. In this study, we evaluated the antithrombotic efficacy of Velefibrinase, a marine bacteria-derived fibrinol...
Observational studies have shown that human digestive function declines naturally with age. Oral enzyme supplementation is a candidate strategy to enhance macronutrient digestion in older adults. The objective of this study was to test the effects of...
Genome-scale metabolic models (GEMs) have been widely used for the phenotypic prediction of microorganisms. However, the lack of other constraints in the stoichiometric model often leads to a large metabolic solution space being inaccessible. Inspire...
The inhibitory activity of peptides on angiotensin-converting enzyme (ACE) is a measure of their antihypertensive potential. Quantitative structure–activity relationship (QSAR) models obtained based on the analysis of sequences of amino acids a...
Enzyme kinetic constants in vivo are largely unknown, which limits the construction of large metabolic models. Given measured metabolic fluxes, metabolite concentrations, and enzyme concentrations, these constants may be inferred by model fitting, bu...
The present work aims at establishing multi-target chemometric models using the recently launched quantitative structure–activity relationship (QSAR)-Co tool for predicting the activity of inhibitor compounds against different isoforms of phosp...
The discovery and generation of biocatalysts with extended catalytic versatilities are of immense relevance in both chemistry and biotechnology. An enhanced atomistic understanding of enzyme promiscuity, a mechanism through which living systems acqui...
The pharmacokinetics of a drug is dependent upon the coordinate work of influx transporters, enzymes and efflux transporters (i.e., transporter-enzyme interplay). The transporter–enzyme interplay may occur in liver, kidney and intestine. The in...
In the face of increasingly severe water environmental pollution and energy shortages, anaerobic digestion (AD) technology has demonstrated immense potential for the resource recovery of wastewaters such as food waste leachate (FWL). However, the inh...
The kinetic model of Prostaglandin H Synthase-1 (PGHS-1) was developed to investigate its complex network kinetics and non-steroidal anti-inflammatory drugs (NSAIDs) efficacy in different in vitro and in vivo conditions. To correctly describe the com...
Starch is a water-insoluble polymer of glucose synthesized as discrete granules inside the stroma of plastids in plant cells. Starch reserves provide a source of carbohydrate for immediate growth and development, and act as long term carbon stores in...
Glycosyltransferases (GTs) are pivotal enzymes in the biosynthesis of various biological molecules. This study focuses on the scale-up, expression, and purification of a plant flavonol-specific 3-O glucosyltransferase (Cp3GT), a key enzyme from Citru...
The
Plant xyloglucan xyloglucosyl transferases or xyloglucan endo-transglycosylases (XET; EC 2.4.1.207) catalogued in the glycoside hydrolase family 16 constitute cell wall-modifying enzymes that play a fundamental role in the cell wall expansion and re-...
Dual specificity tyrosine-phosphorylation-regulated kinase-1A (DYRK1A) is an enzyme directly involved in Alzheimer’s disease, since its increased expression leads to β-amyloidosis, Tau protein aggregation, and subsequent formation of neurofibrillary...
We have developed a novel 3-D, agent-based model of cell-wall digestion to improve our understanding of ruminal cell-wall digestion. It offers a capability to study cell walls and their enzymatic modification, by providing a representation of cellulo...
Starch provides approximately half of humans’ food energy, and its structural features influence human health. The most important structural feature is the chain length distribution (CLD), which affects properties such as the digestibility of s...
Designing side chain substituents complementary to enzyme binding pockets is of great importance in the construction of potent and selective phosphinic dipeptide inhibitors of metallo-aminopeptidases. Proper structure selection makes inhibitor constr...
Heme peroxidases have important functions in nature related to the detoxification of H2O2. They generally undergo a catalytic cycle where, in the first stage, the iron(III)–heme–H2O2 complex is converted into an iron(IV)–oxo–h...
The angiotensin-converting enzyme-2 (ACE2) is a transmembrane glycoprotein, consisting of two segments: a large carboxypeptidase catalytic domain and a small transmembrane collectrin-like segment. This protein plays an essential role in blood pressur...
The response of an amperometric biosensor at mixed enzyme kinetics anddiffusion limitations was modelled digitally in the case of substrate inhibition. Digitalsimulations were carried out using a finite difference technique. Calculations showedcomple...
Ganpu vine tea is a new type of health care citrus fruit tea made from citrus shell, Pu-er tea, and vine tea baked as raw materials. In this study, the in vitro uric acid synthase inhibition system and hyperuric acid cell model were constructed to ap...
The self-assembling of nanosized materials is a promising field for research and development. Multiple approaches are applied to obtain inorganic, organic and composite nanomaterials with different functionality. In the present work, self-assembling...
Adsorption of the phosphotriesterase on a polysulfone membrane surface was investigated in this paper through a double-scale computational approach. Surface charges of the enzyme, as well as membrane, were calculated at sub and nanoscale while protei...
The aim of the present study was to assess the effects of l-buthionine-(S,R)-sulfoximine (BSO), a glutathione (GSH) synthesis inhibitor, and GBR 12909, a dopamine reuptake inhibitor, administered alone or in combination to Sprague-Dawley rats during...
The solution phase transport and direct electrode kinetics of electro-enzymes are described in terms of a simple model in which the steady state reaction/diffusion equation for enzyme is solved subject to physically realistic boundary conditions. Two...
in vivo methods, such as spectrophotometric, fluorometric, mass spectrometric,
and radioactivity-based techniques. In fluorescence-based assays, the reaction produces a fluorescent
product from a nonfluorescent substrate or vice versa. Fluorescence-bas...
Plant enzymes, such as those from castor bean (Ricinus communis L.), have been studied as biocatalysts for various industrial applications. In this study, a powdered enzyme extract was used to analyze the potential of lipases present in three castor...
Microalgae have been poorly investigated for new-lipolytic enzymes of biotechnological interest. In silico study combining analysis of sequences homologies and bioinformatic tools allowed the identification and preliminary characterization of 14 puta...
We used a previously developed simulation model of a plant cell wall and its enzymatic degradation to compare the abilities of two hemicelluloses, glucuronoarabinoxylan (GAX) and xyloglucan (XG), to protect cellulose microfibrils (CMFs) from attack...
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