Coarse-grained molecular simulation models can provide significant insight into the complex behavior of protein systems, but suffer from an inherently distorted description of dynamical properties. We recently demonstrated that, for a heptapeptide of...
Coarse-grained (CG) models can provide computationally efficient and conceptually simple characterizations of soft matter systems. While generic models probe the underlying physics governing an entire family of free-energy landscapes, bottom-up CG mo...
Bimetallic structures of the general type [M2(µ-S)2] are omnipresent in nature, for biological function [M2(µ-S)2] sites interconvert between electronically distinct, but isostructural, forms. Different from structure-function relationshi...
The reactions of five structurally similar unsaturated alcohols, i.e., (Z)-2-penten-1-ol, (E)-2-hexen-1-ol, (E)-3-hexen-1-ol, (Z)-3-hexen-1-ol, and 1-octen-3-ol, with Cl atoms in the gas phase, were investigated at 296 ± 2 K and 1 atm by the r...
The implementation of the Chemical Weapons Convention (CWC) in 1997 was a milestone in the prohibition of chemical warfare agents (CWA). Yet, the repeated use of CWA underlines the ongoing threat to the population. Organophosphorus (OP) nerve agents...
Kinetic factors that facilitate carbon nanotube (CNT) migration in a polymer blend from a high-density polyethylene (HDPE) phase to a poly (p-phenylene ether) (PPE) phase were studied, with the objective to induce CNT migration and localization at th...
Previously, we reported the anti-diabetic effect of Morus alba root bark and the compounds therein. In our continuous study of other parts of this plant, the ability of the branch of Morus alba to inhibit α-glucosidase, protein tyrosine phospha...
In the field of the cosmetic industry, significant efforts are made to develop methods that are not only cost effective and time effective but are also environmentally friendly and cruelty free. Cosmetic tests using in vivo animal models are currentl...
One of the main research work in the field of polymeric materials was, is and always will be the improvement of their mechanical properties. Comprehensive structural studies of UHMWPE reactor powder, the features of its dissolution and the formation...
Investigation of the degradation kinetics of perfluorooctanoic acid (PFOA) has been carried out to calculate rate constants of the main elementary reactions using the multichannel Rice-Ramsperger-Kassel-Marcus theory and canonical variational trans...
Laccase from pathogenic fungi participates in both the delignification and neutralization of phytoantibiotics. Furthermore, it interferes with the hormone signaling in plants and catalyzes melanization. Infections of these pathogens contribute to los...
Esterases and lipases can process amphiphilic esters used as drugs and prodrugs and impact their pharmacokinetics and biodistribution. These hydrolases can also process ester components of drug delivery systems (DDSs), thus triggering DDSs destabiliz...
The main protease (Mpro) is a major protease having an important role in viral replication of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the novel coronavirus that caused the pandemic of 2020. Here, active Mpro was obtained as...
A set of 12 monosubstituted acetophenone thiosemicarbazone derivatives (TSCs) were synthesized and their inhibitory properties toward tyrosinase activity were tested. Moreover, their ability to inhibit melanogenesis in the B16F10 murine melanoma cell...
New drugs are urgently needed for the treatment of human African trypanosomiasis (HAT). In line with our quest for novel inhibitors of trypanosomes, a small library of analogs of the antitrypanosomal hit (MMV675968) available at MMV as solid material...
Nano-textured porous metal materials present unique surface properties due to their enhanced surface energy with potential applications in sensing, molecular separation and catalysis. In this paper, commercial alloy foils, including brass (Cu85Zn15 a...
The aberrant aggregation of proteins is implicated in the onset and pathogenesis of a wide range of neurodegenerative disorders, including Alzheimer’s and Parkinson’s diseases. Mounting evidence indicates that misfolded protein oligomers...
Conversion of waste lignocellulosic (LC) biomass, a widely-available low-cost feedstock, into value-added biobased chemicals (and biofuels) has been gaining much attention recently. Therefore, the present lignin valorisation study was aimed at develo...
The purpose of this experiment was to explore the relationship of protein functional groups (including amide I, amide II, α-helix, and β-sheet) in byproducts of seed-used pumpkin (pumpkin seed cake, pumpkin seed coat, and seed-used pumpkin...
The Pseudoalteromonas luteoviolacea strain CPMOR-1 expresses a flavin adenine dinucleotide (FAD)-dependent L-amino acid oxidase (LAAO) with broad substrate specificity. Steady-state kinetic analysis of its reactivity towards the 20 proteinogenic amin...
In this study, we systematically investigated the adsorption behavior of a titanium-based metal–organic framework (MOF) sensing layer on five primary alcohol homologs using the quartz crystal microbalance (QCM) technique. Unexpectedly, response...
Polymer modification is a widely employed technique for optimizing specific properties of mortars and concretes. This process entails the precise tailoring of the binder phase to the requirements of the given application. The polymer addition exerts...
Ten acridones isolated from Atalantia monophylla were evaluated for effects on Alzheimer’s disease pathogenesis including antioxidant effects, acetylcholinesterase (AChE) inhibition, prevention of beta-amyloid (Aβ) aggregation and neuroprotection. To...
Conventional synthesis of polycarboxylate superplasticizers (PCEs) typically relies on high-temperature processes, posing challenges for sustainable production. Ethylene glycol monovinyl polyethylene glycol ether (EPEG), characterized by the high rea...
Kuwanon G (KG) and benzofuran flavonoids such as mulberrofuran G (MG) and albanol B (AB) isolated from Morus sp. are reported to exhibit anti-Alzheimer’s disease, anti-inflammatory, fungicidal, anti-cancer, anti-bacterial, and anti-tyrosinase p...
Myoglobin (Mb), besides its roles as an oxygen (O2) carrier/storage protein and nitric oxide NO scavenger/producer, may participate in lipid trafficking and metabolite binding. Our recent findings have shown that O2 is released from oxy-Mb upon inter...
The binding affinity of ligands for their receptors is determined by their kinetic and thermodynamic binding properties. Kinetic analyses of the rate constants of association and dissociation (kon and koff, respectively) of antihistamines have sugges...
The reactions of hydrogen transfer by hydroxyl radicals involving polycyclic aromatic hydrocarbons (PAH) are important, because these compounds contribute to environmental pollution and negatively affect human health. Hydroxyl radicals play a key rol...
Bolt connection structure is a common form of connecting large and complex equipment. Its object contact surfaces under normal and tangential loads will appear in the form of slip and adhesion, which affects the service life of mechanical equipment....
The recrystallization behavior, grain growth kinetics, and corresponding hardness variation of homogenized and 80% cold-rolled FeCoNiCrPd, FeCoNiCrMn, and their quaternary/ternary FCC-structured high/medium entropy alloys (H/MEAs) annealed under diff...
The fluorination of lead-like compounds is a common tool in medicinal chemistry to alter molecular properties in various ways and with different goals. We herein present a detailed study of the binding of fluorinated benzenesulfonamides to human Carb...
This present work is designed to evaluate the anti-diabetic potential of 22 ginsenosides via the inhibition against rat lens aldose reductase (RLAR), and human recombinant aldose reductase (HRAR), using DL-glyceraldehyde as a substrate. Among the gin...
Recently, we have reported that non-hydroxamate thiazolidinedione (TZD) analogs are capable of inhibiting human deacetylase 4 (HDAC4). This study aims at the dissection of the molecular determinants and kinetics of the molecular recognition of TZD li...
Non-isothermal differential scanning calorimetry (DSC) was used to study the influences of particle size (daver) and heating rate (q+) on the structural relaxation, crystal growth and decomposition kinetics of amorphous indomethacin. The structural r...
Relationships between interaction energy (Eint) and electron density properties at the X···X bond critical point or the d(X···X) distance were established for the large set of structures [(A)nY–X·...
The orientation relationship (OR) between phases related by a phase transformation is often reproducible. This study interprets and predicts the reproducible ORs with a two-stage approach. The initial OR formed at the nucleation stage tends to allow...
Bond energy is the main characteristic of chemical bonds in general and of non-covalent interactions in particular. Simple methods of express estimates of the interaction energy, Eint, using relationships between Eint and a property which is easily a...
The aim of this study was to reveal an interactive curve-linear relationship between altered carbohydrate macromolecular structure traits of hulless barley cultivars and nutrient utilization, biodegradation, as well as bioavailability. The cultivars...
This study researches the impact of diclofenac (DCF) oxidation via UV/H2O2 on water quality, focusing on aromaticity and color changes. The process effectively degrades DCF and its intermediates through hydroxyl radical attack on the aromatic structu...
Hydrotalcite-derived mixed metal oxides (MgAlO)-based catalysts are used for the catalytic upgrade of ethanol to butanol which adjust the catalyst structure and number of relevant active sites through changes in the Mg/Al ratio. By performing a serie...
The oxidation behaviour of Ti alloys is a crucial aspect for structural components operating at high service temperature. The aim of this study is to identify the oxidation kinetics and mechanism of binary Ti-Cu alloys with a progressively higher amo...
A series of N-substituted iminosugar C-glycosides were synthesized and tested for α-glucosidase inhibition. The results suggested that 6e is a promising and potent α-glucosidase inhibitor. Enzymatic kinetic assays indicated that compound...
The subject of this work was the study of thermally and photochemically stimulated Z ↔ E isomerization and hydrazo ↔ azo tautomerism of Z- and E-isomers of isatin arylhydrazones and ((arylamino)methylene)indolin-2-ones and their anions. Usi...
A novel experimental methodology is developed for the characterization of the vulcanization and foaming processes of an ethylene propylene diene (EPDM) cellular rubber and for establishing the relationship of its physical and mechanical property evol...
The development of novel scaffolds that can increase the effectiveness, safety, and convenience of medication therapy using drug conjugates is a promising strategy. As a result, drug conjugates are an active area of research and development in medici...
In order to study the dynamic response associated with the impact of a kinetic projectile on the internal structure of an artificial satellite, we propose a kinetic projectile configuration with non-metallic material wrapping and multiple damage elem...
The study of amino acid interactions in the active site of scorpion venom phospholipases A2 could help to gain insights into the structure–function relationship and the biological activities of the enzyme. In the secreted phospholipase A2 of Sc...
In the present work we report on the contribution of the coumarin moiety to tyrosinase inhibition. Coumarin-resveratrol hybrids 1-8 have been resynthesized to investigate the structure-activity relationships and the IC50 values of these compounds wer...
Influenza A virus is recognized today as one of the most challenging viruses that threatens both human and animal health worldwide. Understanding the control mechanisms of influenza infection and dynamics is crucial and could result in effective futu...
The state of the art in the use of chitosan (CS) for preparing particulate carriers for drug delivery applications is reviewed. After evidencing the scientific and commercial potentials of CS, the links between targeted controlled activity, the prepa...
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