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Search results for: ANTI-CAS9 PROTEIN
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Comprehensive Evaluation of the Biological Properties of Surface-Modified Titanium Alloy Implants
PublicationAn increasing interest in the fabrication of implants made of titanium and its alloys results from their capacity to be integrated into the bone system. This integration is facilitated by different modifications of the implant surface. Here, we assessed the bioactivity of amorphous titania nanoporous and nanotubular coatings (TNTs), produced by electrochemical oxidation of Ti6Al4V orthopedic implants’ surface. The chemical composition...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Development of novel optoelectronic sensory structures utilising colour centres in nanodiamonds and their interactions with analytes
PublicationThe goal of this dissertation was to develop and assess surface modifications of fluorescent nanodiamonds (NDs) for optical sensing. Three modification routes were tested, each aimed at a different application. Modification with poly-L-lysine (pLys) was verified for optical sensing of pH via an interrelationship between electrically negative (NV¯) and neutral (NV0) nitrogen-vacancy centres. Immobilisation of Ochratoxin A (OTA),...
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Red Kale (Brassica oleracea L. ssp. acephala L. var. sabellica) Induces Apoptosis in Human Colorectal Cancer Cells In Vitro
PublicationThis article presents the results of studies investigating the effect of red kale (Brassica oleracea L. ssp. acephala L. var. sabellica) extract on cancer cells (HT-29). The cytotoxicity of the red kale extract was assessed using MTT and LDH assays, while qRT-PCR was employed to analyze the expression of genes associated with the p53 signaling pathway to elucidate the effect of the extract on cancer cells. Furthermore, HPLC-ESI-QTOF-MS/MS...
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Underwater Electrochemical Offshore Tests of a Paint Coating Applied in Water on the Legs of an Oil Production Platform
PublicationThis paper presents the methodology developed for underwater measurements using electrochemical impedance spectroscopy (EIS) technique, aimed at determining the resistance of an epoxy coating applied in seawater to the legs of an oil production platform. Performing such underwater tests in an offshore environment was technically challenging. The results of measurements obtained on the platform were confronted with comparative results...
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Convolutional Neural Networks for C. Elegans Muscle Age Classification Using Only Self-Learned Features
PublicationNematodes Caenorhabditis elegans (C. elegans) have been used as model organisms in a wide variety of biological studies, especially those intended to obtain a better understanding of aging and age-associated diseases. This paper focuses on automating the analysis of C. elegans imagery to classify the muscle age of nematodes based on the known and well established IICBU dataset. Unlike many modern classification methods, the proposed...
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Simultaneous opto-electrochemical monitoring of carbamazepine and its electro-oxidation by-products in wastewater
PublicationThe growing human impact on aquatic environments, due to the extensive use of pharmaceuticals and the release of persistent pollutants, makes it necessary to implement new widespread methods for the characterisation and quantification of such contaminants and relative degradation products. Carbamazepine, 5H-dibenzo[b,f]azepine-5-carboxamide, (CBZ) is a widely used anti-epileptic drug, characterised by its limited removal by conventional...
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Determination of antifreeze substances in the airport runoff waters by solid-phase microextraction and gas chromatography–mass spectrometry method
PublicationA new method has been developed for the determination of antifreeze agents such as ethylene glycol (EG), propylene glycol (PG), and diethylene glycol (DEG) in the samples of airport runoff water. The method is based on headspace solid–phase microextraction (HS–SPME) of target analytes, which is coupled with gas chromatography–mass spectrometry (GC–MS). Until now, there was a lack of appropriate methodology for collecting reliable...
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Photochemical and thermal reaction of intermediates in the phenylnitrene rearangment inside a hemicarcerand
PublicationBroadband irradiation (λ > 320 nm) of hemicarceplex H1 between −74 °C and −84 °C, produces encapsulated didehydroazepine (2), triplet phenylnitrene (3PN), 2-azabicyclo[3.2.0]hepta-1,3,6-triene (6), and 4-azaspiro[2.4]hepta-1,4,6-triene (7). The highly strained anti-Bredt imine 6 is formed from 2 via a photochemical four-electron electrocyclization. Under the irradiation conditions, 6 rearranges further to azaspirene 7. In addition,...
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Chromatographic behavior of a new hybrid type RP material containing silica bonded 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene
PublicationA novel 1,3-alternate 25,27-bis-[cyanopropyloxy]-26,28-bis-[3-propyloxy]-calix[4]arene-bonded silica gel stationary phase (CalixPrCN) was prepared and it's structure was confirmed by ATR-FTIR spectroscopy and elemental analysis. The CalixPrCN phase was characterized in terms of their surface coverage, hydrophobic selectivity, aromatic selectivity, shape selectivity, hydrogen bonding capacity, residue metal content, and silanol...
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Fighting Administrative Corruption with Digital Government in Sub-Saharan Africa
PublicationAdministrative corruption is a pervasive problem and a major threat to economic and social development around the world, especially in Sub-Saharan Africa which lags behind other regions in various development indicators and is seen as one of the most corrupt regions globally. This paper examines a hypothesis that digital government – the use of digital technology to transform public administration organizations and their relationships...
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Elicitation strategies for the improvement of essential oil content in Rhododendron tomentosum (Ledum palustre) bioreactor-grown microshoots
PublicationRhododendron tomentosum Harmaja, previously Ledum palustre L., is a fragrant plant growing in swampy areas, which is characterized by well-known repellent properties and the anti-arthritic potential. In the present study, R. tomentosum microshoots cultivated in RITA® bioreactor, providing the alternative, environment-independent source of the valuable essential oil, were treated for 7 days with copper and nickel salts, methyl jasmonate,...
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublicationBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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Binding modes of a new epoxysuccinyl–peptide inhibitor of cysteine proteases. Where and how do cysteine proteases express their selectivity?
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Glucosamine-6-phosphate synthase - the multi-facets enzyme
PublicationAmidotransferaza L-glutamina: D-frukozo-6-fosforan, nazywana zwyczajowo syntazą glukozamino-6-fosforanu, jako jedyny enzym należący do grupy amidotransferaz, nie wykazuje aktywności amoniakozależnej. Enzym ten, katalizujący pierwszy wyjątkowy etap w szlaku metabolicznym prowadzącym do ostatecznego wytworzenia 5´difosfourydyno-N-acetylo-D-glukozaminy (UDG-GlcNAc) stanowi ważny punkt kontroli metabolicznej biosyntezy makromolekuł...
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Selected symmetrically substituted carbazoles: Investigation of anticancer activity and mechanisms of action at the cellular and molecular levels
PublicationDNA topoisomerases play a critical role as essential enzymes in controlling alterations in the topology of DNA. They achieve this by orchestrating the coordinated process of breaking and rejoining DNA strands, which is crucial for maintaining the proper structure of DNA during regular cellular development. The search for and development of new potential anticancer drugs is a challenging yet immensely important area of research...
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Application of human bile salts for in vitro digestion models
PublicationIn this study, experimental in vitro models simulating the environment of the human gastrointestinal tract were used to assess the impact of physiological surfactants, such as bile salts, on the kinetics of digestion. Bile salts are biosurfactants synthesised in the liver and secreted together with bile into the small intestine. There are many reports on the role of bile salts in lipolysis, but the knowledge of their influence...
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Escherichia coli Strains with Virulent Factors Typical for Uropathogens were Isolated from Sinuses from Patients with Chronic Rhinosinusitis—Case Report
PublicationEscherichia coli were isolated from three patients with chronic rhinosinusitis (CRS) by intraoperative sinus tissue biopsy. Taking into account the unusual replicative niche and previous treatment failures, it was decided to focus on the virulence and drug resistance of these bacteria. The strains turned out to be multi-sensitive, but the rich virulence factors profile of bacteria typical for phylogenetic group B2 deserved attention....
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Suppressors of lapC mutation identify new regulators of LpxC, which mediates the first committed step in lipopolysaccharide biosynthesis
PublicationGram-negative bacteria, such as Escherichia coli, are characterized by an asymmetric outer membrane (OM) with lipopolysaccharide (LPS) located in the outer leaflet and phospholipids facing the inner leaflet. E. coli recruits LPS assembly proteins LapB, LapC and LapD in concert with FtsH protease to ensure a balanced biosynthesis of LPS and phospholipids. We recently reported that bacteria either lacking the periplasmic domain of...
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Future opportunities for products derived from black soldier fly (BSF) treatment as animal feed and fertilizer - A systematic review
PublicationThe pursuit of novel food products with good nutritional value for both direct and indirect human consumption is crucial. Given the nutritional benefits of insects and the sustainability of this sort of farming, using them as food for farmed animals is a promising alternative. In this regard, the black soldier fly (Hermetia illucens) is most capable of efficiently converting a wide variety of organic materials, from food waste...
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Modulation of carcinogen metabolizing cytochromes p450 in rat liver and kidney by cabbage and sauerkraut juices: comparison with the effects of indole-3-carbinol and phenethyl isothiocyanate
PublicationThis study investigated the effect of raw cabbage and sauerkraut juices on the activity and expression of CYP1A1, 1A2, 1B1 and 2B in Wistar rat liver and kidney. The results were compared with those of two commercially available products of glucosinolates degradation: indole-3-carbinol (I3C) and phenethyl isothiocyanate (PEITC). Significant differences in the effect of the cabbage juices as well as I3C and PEITC between the liver...
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Fuzyjne polimerazy DNA – otrzymywanie, charakterystyka i zastosowanie
PublicationObecnie reakcje PCR (ang. Polymerase Chain Reaction) wykazują bardzo szerokie zastosowanie w diagnostyce medycznej, biologii molekularnej czy inżynierii genetycznej. Efektywność tych reakcji rozumiana jako wydajność i wierność przeprowadzonej amplifikacji jest nieodłącznie związana ze stosowaną polimerazą DNA i warunkami prowadzenia reakcji PCR. Aby sprostać wymaganiom stawianym przez nowoczesne metody diagnostyczne oraz współczesną...
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Identification and molecular modeling of a novel lipase from an Antarctic soil metagenomic library.
PublicationIn this work, we present the construction of a metagenomic library in Escherichia coli using pUC19 vector and environmental DNA directly isolated from Antarctic topsoil and screened for lipolytic enzymes. The screening on agar supplemented with olive oil and rhodamine B revealed one clone with lipolytic activity (Lip1) out of 11,000 E. coli clones. This clone harbored a plasmid, pLip1, which has an insert of 4722 bp that has been...
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Toxoplasma gondii Tetravalent Chimeric Proteins as Novel Antigens for Detection of Specific Immunoglobulin G in Sera of Small Ruminants
PublicationThe detection of Toxoplasma gondii infection in small ruminants has important significance for public health and veterinary medicine. This study, for the first time, describes the reactivity of four tetravalent chimeric proteins (AMA1N-SAG2-GRA1-ROP1, AMA1C-SAG2-GRA1-ROP1, AMA1-SAG2-GRA1-ROP1, and SAG2-GRA1-ROP1-GRA2) containing immunodominant regions from the AMA1 (apical membrane antigen 1), SAG2 (surface antigen 2), GRA1 (dense...
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Pre-treatment of bio fraction waste prior to fermentation processes
PublicationCurrent efforts are taken to increase resource efficiency, close material loops, and improve sustainable waste and by-products management. Thus, networking agro-food by-products and converting them into valuable products completely exhausting the potential of the raw material becomes significant. Model lignocellulosic and starch based biomass were subjected to pre-treatment with the application of acidic compounds, i.e. sulphuric...
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How acidic amino acid residues facilitate DNA target site selection
PublicationDespite the negative charge of the DNA backbone, acidic residues (Asp/Glu) commonly participate in the base readout, with a strong preference for cytosine. In fact, in the solved DNA/protein structures, cytosine is recognized almost exclusively by Asp/Glu through a direct hydrogen bond, while at the same time, adenine, regardless of its amino group, shows no propensity for Asp/Glu. Here, we analyzed the contribution of Asp/Glu...
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Homoisocitrate dehydrogenase from Candida albicans: properties, inhibition, and targeting by an antifungal pro-drug
PublicationThe LYS12 gene from Candida albicans, coding for homoisocitrate dehydrogenase was cloned and expressed as a His-tagged protein in Escherichia coli. The purified gene product catalyzes the Mg2+- and K+-dependent oxidative decarboxylation of homoisocitrate to alpha-ketoadipate. The recombinant enzyme demonstrates strict specificity for homoisocitrate. SDS-PAGE of CaHIcDH revealed its molecular mass of 42.6±1 kDa, while in size-exclusion...
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Trimethylamine N-oxide and the reverse cholesterol transport in cardiovascular disease: a cross-sectional study
PublicationThe early atherosclerotic lesions develop by the accumulation of arterial foam cells derived mainly from cholesterol-loaded macrophages. Therefore, cholesterol and cholesteryl ester transfer protein (CETP) have been considered as causative in atherosclerosis. Moreover, recent studies indicate the role of trimethylamine N-oxide (TMAO) in development of cardiovascular disease (CVD). The current study aimed to investigate the association...
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Novel N-(aryl/heteroaryl)-2-chlorobenzenesulfonamide derivatives: synthesis and anticancer activity evaluation
PublicationA new series of N-(aryl/heteroaryl)-2-chlorobenzenesulfonamide derivatives 4-21 have been synthesized, and evaluated at the National Cancer Institute (USA) for their in vitro activities against a panel of 60 different human cancer cell lines. Among them, compounds 16, 20 and 21 exhibited remarkable cytotoxic activity against numerous human cancer cell lines. We found that sulfonamide derivative 21 appeared to be more selective...
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Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublicationAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
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Borrelia burgdorferi BmpA-BBK32 and BmpA-BBA64: New Recombinant Chimeric Proteins with Potential Diagnostic Value
PublicationCurrently, the diagnosis of Lyme disease is based mostly on two-tiered serologic testing. In the new generation of immunoenzymatic assays, antigens comprise whole-cell lysates of members of the Borrelia burgdorferi sensu lato (s.l.) species complex, with the addition of selected recombinant proteins. Due to the high diversity of members of the B. burgdorferi s.l. genospecies and the low degree of conservation among the amino acid...
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On the deformation and frequency analyses of SARS-CoV-2 at nanoscale
PublicationThe SARS-CoV-2 virus, which has emerged as a Covid-19 pandemic, has had the most significant impact on people's health, economy, and lifestyle around the world today. In the present study, the SARS-CoV-2 virus is mechanically simulated to obtain its deformation and natural frequencies. The virus under analysis is modeled on a viscoelastic spherical structure. The theory of shell structures in mechanics is used to derive the governing...
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Telomere uncapping by common oxidative guanine lesions: Insights from atomistic models
PublicationOxidative damage to DNA is widely known to contribute to aging and disease. This relationship has been extensively studied for telomeres – structures that cap chromosome ends – due to their role in cell proliferation and senescence, and exceptional susceptibility to oxidation. Indeed, the repetitive telomeric DNA sequence contains the 5′-GGG-3′ motif that has the lowest ionization potential of all trinucleotides. Accordingly, experiments...
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Development and evaluation of thermosensitive hydrogels with binary mixture of Scutellariae baicalensis radix extract and chitosan for periodontal diseases treatment.
PublicationScutellaria baicalensis root displays anti-inflammatory and antibacterial properties due to the presence of flavonoids, particularly baicalin, baicalein, and wogonin. Our work aimed at developing thermosensitive hydrogels containing a binary mixture of S. baicalensis radix lyophilized extract and chitosan as a novel approach for periodontal diseases treatment....
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Changes in the addiction prevalence in Polish population between 1990-2019: Review of available data
PublicationThe 1989 collapse of the socialist political system in Poland initiated an avalanche of modifications regarding healthcare policy resulting with new institutions and programs dedicated to monitoring and preventing addiction. In the current article, we look at the available data allowing to track changes in (1) the prevalence of exposure to addictive substances and behaviors, and (2) changes of addictions prevalence in Poland...
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Impressions about people with intellectual disability of Polish high school students who participated in a workshop led by self-advocates
PublicationThe research question is whether participation in a two-session workshop led by self-advocates with mild intellectual disability, supported by professional staff, affects high school students’ impression of people with intellectual disability, measured by a self-report questionnaire based on a semantic differential. The study was paper-pencil questionnaire-based and anonymous, conducted in Warsaw, Poland. Three measurements...
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Pharmaceuticals and another groups of emerging contaminants: Occurrence and sources in Admiralty Bay (King George Island, Maritime Antarctica)
PublicationEveryday live activities may introduce a wide range of chemicals into wastewater systems. In this study presence of selected types of pharmaceuticals from cardiovascular system group, nervous and muscolo-skeleton system group, antimicrobial agents, genitourinary and sex hormones were tested in the wastewater from H. Arctowski Antarctic station. Moreover, the receiver of discharged wastewater (Admiralty Bay) were also studied. Considering...
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Bisphenol A analogues and metabolic syndrome in women with polycystic ovary syndrome
PublicationBisphenols (BPs) have become a chemical group of special interest due to their ability to interfere with the endocrine system and their ubiquitous presence in the environment. As some of them possess mild estrogenic and anti-androgenic effects, they might be associated with the diagnosis of polycystic ovary syndrome (PCOS). Acting on multiple tissues, BPs exposure may lead to metabolic derangements characteristic for metabolic...
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Influence of the Tool Rotational Speed on Physical and Chemical Properties of Dissimilar Friction-Stir-Welded AA5083/AA6060 Joints
PublicationAluminum alloys have been successfully used in the railroad and automotive industries because of their potential to significantly reduce component weights, and their good mechanical and anti-corrosion properties. Problems with joining aluminum alloys are characterized by low weldability, which influences the need for studies focused on unconventional methods. The environmentally friendly and low-cost friction-stir-welding method...
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Multidirectional Characterization of Phytochemical Profile and Health-Promoting Effects of Ziziphora bungeana Juz. Extracts
PublicationZiziphora species (Lamiaceae) have been used in traditional medicine as sedatives, anti-septics, carminatives, or expectorants. Despite their common applications in phytotherapy, there is still lack of evidence about the composition of their extracts and its impact on biological properties of the plants. The aim of this study was to evaluate the content of Ziziphora bungeana, a less studied species growing in Kazakhstan, using...
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Linear game non-contextuality and Bell inequalities—a graph-theoretic approach
PublicationWe study the classical and quantum values of a class of one-and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR(XOR-d) games we study are a subclass of the well-known linear games. We introduce a 'constraint graph' associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the...
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IN VITRO PROPAGATION OF RHODODENDRON TOMENTOSUM - AN ENDANGERED ESSENTIAL OIL BEARING PLANT FROM PEATLAND
PublicationRhododendron tomentosum Harmaja (formerly Ledum palustre L.) is a medicinal peat bog plant native to northern Europe, Asia and North America. This plant has a distinctive aroma thanks to the presence of essential oil, to which it also owes its anti-inflammatory, analgesic, antimicrobial and insecticidal properties. However, in Europe R. tomentosum is classified as an endangered species, mainly due to degradation of peatlands. In...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Immobilization on magnetic nanoparticles of therecombinant trehalose synthase from Deinococcusgeothermalis
PublicationtIn our study the gene encoding trehalose synthase from Deinococcus geothermalis was cloned and overexpressed inEscherichia coli Rosetta (DE3)pLysS. Wild-type trehalose synthase has been purified from host protein after cell dis-ruption and precipitation at 20% ammonium sulphate saturation. Recombinant trehalose synthase was immobilizedonto glutaraldehyde activated silanized magnetic ferrous-ferric oxide by using covalent binding...
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Optimization of Chemical Functionalities of Indole-2-carboxamides To Improve Allosteric Parameters for the Cannabinoid Receptor 1 (CB1)
Publication5-Chloro-3-ethyl-N-(4-(piperidin-1-yl)phenethyl)-1H-indole-2-carboxamide (1; ORG27569) is a prototypical allosteric modulator for the cannabinoid type 1 receptor (CB1). Here, we reveal key structural requirements of indole-2-carboxamides for allosteric modulation of CB1: a critical chain length at the C3-position, an electron withdrawing group at the C5-position, the length of the linker between the amide bond and the phenyl ring...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublicationJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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Identification of Substrates of Cytoplasmic Peptidyl-Prolyl Cis/Trans Isomerases and Their Collective Essentiality in Escherichia Coli
PublicationProtein folding often requires molecular chaperones and folding catalysts, such as peptidyl-prolyl cis/trans isomerases (PPIs). The Escherichia coli cytoplasm contains six well-known PPIs, although a requirement of their PPIase activity, the identity of their substrates and relative enzymatic contribution is unknown. Thus, strains lacking all periplasmic and one of the cytoplasmic PPIs were constructed. Measurement of their PPIase...
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Crystal structures of aminotransferases Aro8 and Aro9 from Candida albicans and structural insights into their properties
PublicationAminotransferases catalyze reversibly the transamination reaction by a ping-pong bi-bi mechanism with pyridoxal 5′-phosphate (PLP) as a cofactor. Various aminotransferases acting on a range of substrates have been reported. Aromatic transaminases are able to catalyze the transamination reaction with both aromatic and acidic substrates. Two aminotransferases from C. albicans, Aro8p and Aro9p, have been identified recently, exhibiting...
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Biowaste chicken eggshell powder as a potential cure modifier for epoxy/anhydride systems: competitiveness with terpolymer-modified calcium carbonate at low loading levels
PublicationBiowaste chicken eggshell (ES) powder was applied as a potential cure modifier in epoxy/anhydride systems. Cure behaviour and kinetics of composites filled with very low content (0.1 wt% based on epoxy resin) of ES, calcium carbonate (CaCO3), and terpolymer-modified fillers, mES and mCaCO3, were discussed comparatively. Surface analysis was performed by X-ray photoelectron spectroscopy. Cure kinetics was investigated by differential...
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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublicationIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...