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Search results for: antibacterial activity, antibiotics, antifungal
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Xanthone synthetic derivatives with high anticandidal activity and positive mycostatic selectivity index values
PublicationWith the current massive increases in drug-resistant microbial infection as well as the significant role of fungal infections in the death toll of COVID-19, discovering new antifungals is extremely important. Natural and synthetic xanthones are promising derivatives, although only few reports have demonstrated their antifungal mechanism of action in detail. Newly synthetized by us xanthone derivative 44 exhibited strong antifungal...
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Degradation of metal implants covered with silver
PublicationSilver was known for its antibacterial properties as long ago as in antiquity. The silver ions have ability to join the bacteria surface. Low density of silver ions Ag+ influence the protons through the bacteria surface, which results in total destruction of the cell. Antibacterial activity of silver remains in proportion with the density of silver ions Ag+ in the environment.
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A new 1-nitro-9-aminoacridine derivative targeting yeast topoisomerase II able to overcome fluconazole-resistance
PublicationFungal resistance remains a significant threat and a leading cause of death worldwide. Thus, overcoming microbial infections have again become a serious clinical problem. Although acridine derivatives are widely analyzed as anticancer agents, only a few reports have demonstrated their antifungal activity. In an effort to develop biologically active antifungals, twelve novel C-857 (9-(2′ -hydroxyethylamino)-1-nitroacridine) and...
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Composite Polyurethane-Polylactide (PUR/PLA) Flexible Filaments for 3D Fused Filament Fabrication (FFF) of Antibacterial Wound Dressings for Skin Regeneration
Publicationhis paper addresses the potential application of flexible thermoplastic polyurethane (TPU) and poly(lactic acid) (PLA) compositions as a material for the production of antibacterial wound dressings using the Fused Filament Fabrication (FFF) 3D printing method. On the market, there are medical-grade polyurethane filaments available, but few of them have properties required for the fabrication of wound dressings, such as flexibility...
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Fatty acyl benzamido antibacterials based on inhibition of DnaK-catalyzed protein folding
PublicationWe have reported that the hsp70 chaperone DnaK from Escherichia coli might assist protein folding by catalyzing the cis/trans isomerization of secondary amide peptide bonds in unfolded or partially folded proteins. In this study a series of fatty acylated benzamido inhibitors of the cis/trans isomerase activity of DnaK was developed and tested for antibacterial effects in E. coli MC4100 cells. Nα-[Tetradecanoyl-(4-aminomethylbenzoyl)]-l-asparagine...
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Ribes nigrum L. Extract-Mediated Green Synthesis and Antibacterial Action Mechanisms of Silver Nanoparticles
PublicationSilver nanoparticles (Ag NPs) represent one of the most widely employed metal-based engineered nanomaterials with a broad range of applications in different areas of science. Plant extracts (PEs) serve as green reducing and coating agents and can be exploited for the generation of Ag NPs. In this study, the phytochemical composition of ethanolic extract of black currant (Ribes nigrum) leaves was determined. The main components...
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Sławomir Milewski prof. dr hab. inż.
PeopleSławomir Milewski, born in 1955 in Puck, Poland, graduated in 1979 in Chemistry from the Faculty of Chemistry, Gdańsk University of Technology (GUT). In 1984 was employed at the Department of Pharmaceutical Technology and Biochemistry. In 1985 he got his PhD, in 1994 became a DSc (habilitation) and in 2002 got the professorship in chemical sciences. Currently he is a full professor and Head of the Department of Pharmaceutical Technology...
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Inhibitors of amino acids biosynthesis as antifungal agents
PublicationFungal microorganisms, including the human pathogenic yeast and filamentous fungi, are able to synthesize all proteinogenic amino acids, including nine that are essential for humans. A number of enzymes catalyzing particular steps of human-essential amino acid biosynthesis are fungi specific. Numerous studies have shown that auxotrophic mutants of human pathogenic fungi impaired in biosynthesis of particular amino acids exhibit...
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Synthesis and biological activity of novel ester derivatives of N3-(4-metoxyfumaroyl)-(S)-2,3-diaminopropanoic acid containing amide and keto function as inhibitors of glucosamine-6-phosphate synthase
PublicationA short series of novel ester derivatives of N3-4-methoxyfumaroyl-(S)-2,3-diaminopropanoic acid (FMDP) containing amido or keto functions have been designed and synthesized. Their antifungal activity and inhibitory properties toward fungal glucosamine-6-phosphate synthase has also been evaluated. The obtained compounds 11-13 and 15-17 demonstrated good antifunga activity against Candida albicans. Compounds 11-13 displayed also...
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Biopolymers in designing modern antimicrobial medical materials. Part I. Biopolymer medical materials - collagen, chitosan
PublicationThe article is a review of the literature concerning the possible use of biopolymers for the preparation of dressings with antimicrobial activity. Authors show the potential of biopolymers: collagen and chitosan - which have the ability to immobilize and control the release of various active compounds - for providing the appropriate antibacterial, bacteriostatic and wound healing properties. Types of threats, for which the dressing...
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Beata Krawczyk dr hab.
PeopleBeata Krawczyk, PhD, Professor Academic degrees, education, qualifications: B. Krawczyk earned his master degree in Biology at the University of Gdansk, Biology Faculty, in 1986, and her PhD in Molecular Biology at the University of Gdansk, Biology Faculty, in 1996. Postdoctoral degree (habilitation) in biological sciences in the discipline biology, Faculty of Natural Sciences, University of Szczecin, Szczecin, in 2009. In 2012...
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The Substantial Improvement of Amphotericin B Selective Toxicity Upon Modification of Mycosamine with Bulky Substituents
PublicationAbstract: Background: It is assumed that the unfavorable selective toxicity of an antifungal drug Amphotericin B (AmB) can be improved upon chemical modification of the antibiotic molecule. Objective: The aim of this study was verification of the hypothesis that introduction of bulky substituents at the amino sugar moiety of the antibiotic may result in diminishment of mammalian vitro toxicity of thus prepared AmB derivatives. Methods:...
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Investigation of the antimicrobial potential and microbiota of bee pollen and bee bread derived from Polish apiaries
PublicationThe phenomenon of resistance of microorganisms to antibiotics is becoming one of the greatest challenges of modern medicine. At the same time, the number of new antibiotics introduced into clinical practice is decreasing. This creates the need to search for new, effective, non-antibiotic methods of combating and preventing infectious diseases. Over the last two decades, there has been renewed interest in the antimicrobial potential...
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Chitosan and polyvinyl alcohol nanocomposites with cellulose nanofibers from ginger rhizomes and its antimicrobial activities
PublicationThe inhibitory effect of 5% GNF bionanocomposites against Bacillus cereus, Escherichia coli, Staphylococcus aureus and Salmonella typhimurium indicated good antibacterial activity of the nanocomposites due to the addition of GNF in the biopolymer matrices. The use of GNF will help to increase the economic values of agricultural waste and the characteristic properties of GNF derived bionanocomposites could be possibly used in medical...
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Activity of Polish unifloral honeys against pathogenic bacteria and its correlation with colour, phenolic content, antioxidant capacity and other parameters.
PublicationThe use of honey as an antimicrobial agent gains importance due to often ineffectiveness of conventional treatment. However, activity of honey depends mainly on its botanical and geographical origin. To date, antimicrobial potential of Polish honeys has not yet been entirely investigated. In this study, 37 unifloral samples of 14 honey types (including rare varieties) from Poland were analysed and compared with manuka honey. The...
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Biological and antibacterial properties of chitosan-based coatings with AgNPs and CuNPs obtained on oxidized Ti13Zr13Nb titanium alloy
PublicationDespite numerous studies, the antibacterial efficiency and cytotoxicity of chitosan-based coatings with nanometals need further studies. The purpose of this research was to determine the biological properties of chitosan coatings implemented with either silver nanoparticles (AgNPs) or copper nanoparticles (CuNPs), that were electrophoretically deposited on electrochemically oxidized Ti13Zr13Nb alloy. The SEM tests were used to...
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Biological and mechanical research of titanium implants covered with bactericidal coating
PublicationThe paper concerns the biological and mechanical properties of titanium implants with an antibacterial coating. The Ti13Zr13Nb alloy samples were coated with hydroxyapatite (HAp) coatings using the electrophoretic deposition technique (EPD). Subsequently, the surface of the samples was modified with silver, copper, and nickel nanoparticles by the immersion method. Different titanium sample types (i.e. HAp-only and nanometals-enriched...
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Review on Current Status of Echinocandins Use
PublicationFungal infections are rising all over the world every year. There are only five medical compound classes for treatment: triazoles, echinocandins, polyenes, flucytosine and allylamine. Currently, echinocandins are the most important compounds, because of their wide activity spectrum and much lower sides effects that may occur during therapy with other drugs. Echinocandins are secondary metabolites of fungi, which can inhibit the...
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Use of Ginger Nanofibers for the Preparation of Cellulose Nanocomposites and Their Antimicrobial Activities
PublicationHere, we report, for the first time, the isolation of ginger nanofibers (GNF) from ginger rhizomes spent by acid hydrolysis and followed by high-pressure homogenization. Scanning electron microscopy was utilized to identify the surface morphology of the GNF and the widths ranged between 130 to 200 nm. Structural analysis of GNF was identified by Fourier transform infrared spectroscopy, Differential scanning calorimetry, and X-ray...
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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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Role of size scale of ZnO nanoparticles and microparticles on toxicity toward bacteria and osteoblast cancer cells
PublicationThe specific role of size scale, surface capping, and aspect ratio of zinc oxide (ZnO) particles on toxicity toward prokaryotic and eukaryotic cells was investigated. ZnO nano and microparticles of controlled size and mor- phology were synthesized by wet chemical methods. Cytotoxicity toward mammalian cells was studied using a human osteoblast cancer cell line and antibacterial activity using Gram-negative bacteria (Escherichia...
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Amphotericin B and Its New Derivatives - Mode of Action
PublicationAmphotericin B (AmB) is a well known antifungal and antiprotozoal antibiotic used in the clinic for several decades. Clinicalapplications of AmB, however, are limited by its nephrotoxicity and many other acute side effects which are not acceptable by patientswhen their life is not threaten. In order to improve the therapeutic index of this drug, lipid formulations have been introduced and manyefforts have been made to obtain less...
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Structural Insights into New Bi(III) Coordination Polymers with Pyridine-2,3-Dicarboxylic Acid: Photoluminescence Properties and Anti-Helicobacter pylori Activity
PublicationTwo novel coordination polymers, [Bi2(2,3pydc)2(2,3pydcH)2(H2O)]n(1) and {(Et3NH)2[Bi(2,3pydc)(2,3pydcH)Cl2]}n(2) were prepared using as a prolinker pyridine-2,3-dicarboxylic acid(2,3pydcH2). The obtained complexes were fully characterized by elemental analysis, TG/DTG, FT-IR,solid-state photoluminescence, DFT calculations and single-crystal X-ray diffraction. The obtainedcomplexes crystallized in the triclinicP-1 space group (1)...
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Antibiotic resistance in Staphylococcus aureus strains isolated from cows with mastitis in the eastern Poland and analysis of susceptibility of resistant strains to alternative non-antibiotic agents: lysostaphin, nisin and polymyxin B.
PublicationThe aim of the studies was analysis of resistance of Staphylococcus aureus isolates from bovine mastitis in eastern part of Poland to a set of 20 antibiotics and three alternative agents: lysostaphin, nisin and polymyxin B. Eighty-six out of 123 examined isolates were susceptible to all of 20 tested antibiotics (70 %). The highest percentage of resistance was observed in the case of β-lactam antibiotics: amoxicillin (n=22, 17.9...
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Peptidoglycan hydrolases - potential weapons against Staphylococcus aureus
PublicationBacteria of the genus Staphylococcus are common pathogens responsible for a broad spectrum of human and animal infections and belong to most important etiological factors causing food poisoning. Because of rapid increase in prevalence of isolation of staphylococci resistant to many antibiotics, there is an urgent need for development of new alternative chemotherapeutics. A number of studies have recently demonstrated the strong...
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Green and sustainable hydrogels based on quaternized chitosan to enhance wound healing
PublicationHydrogel-based biomaterials applied as wound dressings provide the wound with a moist environment, which facilitates tissue regeneration through granulation and re-epithelialization. The inherent flexibility and adjustable architecture of hydrogels enables incorporation of cells, antimicrobial drugs, growth factors, and bioactive compounds, which leads to expediting wound contraction and enhancing the regeneration process. The...
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Synthesis and antimicrobial activity of amino acid and peptide derivatives of mycophenolic acid
PublicationThe series of 16 novel amino acid and peptide mycophenolic acid (MPA) derivatives was obtained as potential antibacterial agents. Coupling of MPA with respective amines was optimized with condensing reagents such as EDCI/DMAP and T3P/TEA. Amino acid analogs were received both as methyl esters and also with the free carboxylic group. The biological activity of the products was tested on five references bacterial strains: Klebsiella...
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Hydrazinolysis Products of Selected Sugar Lactones—Crystal Structure and Microbiological Activity
PublicationCommercially available lactones, as well as those synthesized by us, turned out to be good substrates for the synthesis of sugar hydrazides. The exception was L-ascorbic acid, whose hydrazinolysis led to the formation of a hydrazinium salt, not the hydrazide as expected. The structure of all compounds was confirmed by NMR and X-ray analyses. The lower durability of hydrazinium L-ascorbate was additionally confirmed by thermogravimetric...
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Bovine Serum Albumin – Hydroxyapatite Nanoflowers as Potential Local Drug Delivery System of Ciprofloxacin
PublicationIntroduction: Hybrid nanoflowers are structures consisting of organic (enzymes, proteins, nucleic acids) and inorganic components (mostly metal phosphates) with a flower-like hierarchical structure. Novel hybrid nanoflowers based on bovine serum albumin (BSA) and hydroxyapatite (HA) were obtained and characterized. Study on BSA-HA nanoflowers as potential drug delivery system is reported for the first time. Methods: Embedding ciprofloxacin...
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Elucidation of chemical compounds in different extracts of two Lavandula taxa and their biological potentials: Walking with versatile agents on the road from nature to functional applications
PublicationDue to their health-promoting and nutraceutical properties, lavenders are frequently employed in the food and pharmaceutical industries. Here, we focused on investigate the chemical profile of hexane, MeOH, and water extracts of leaf, flower, and root of L. pedunculata and L. stoechas and to assess their antioxidant, enzyme inhibitory, and antibacterial properties. The highest total polyphenolic and flavonoids contents were recorded...
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Anthra[1,2-d][1,2,3]triazine-4,7,12(3H)-triones as a New Class of Antistaphylococcal Agents: Synthesis and Biological Evaluation
PublicationThe development and spread of resistance of human pathogenic bacteria to the action of commonly used antibacterial drugs is one of the key problems in modern medicine. One of the especially dangerous and easily developing antibiotic resistant bacterial species is Staphylococcus aureus. Anthra[1,2-d][1,2,3]triazine-4,7,12(3H)-triones 22–38 have been developed as novel effective antistaphylococcal agents. These compounds have been...
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Study of the Anti-Staphylococcal Potential of Honeys Produced in Northern Poland
PublicationThe antimicrobial activity of 144 samples of honeys including 95 products from apiaries located in Northern Poland was evaluated. The antibacterial activity of those natural products, their thermal stability, and activity in the presence of catalase was investigated by microdilution assays in titration plates. The MTT assay was performed for the determination of anti-biofilm activity. Spectrophotometric assays were used for the...
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The characterization of collagen‑based scaffolds modified with phenolic acids for tissue engineering application
PublicationThe aim of the experiment was to study the morphology of collagen-based scaffolds modified by caffeic acid, ferulic acid, and gallic acid, their swelling, and degradation rate, as well as the biological properties of scaffolds, such as antioxidant activity, hemo- and cytocompatibility, histological observation, and antibacterial properties. Scaffolds based on collagen with phenolic acid showed higher swelling rate and enzymatic...
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Peptide conjugates of lactoferricin analogues and antimicrobials—Design, chemical synthesis, evaluation of antimicrobial activity and mammalian cytotoxicity
PublicationEight new peptide conjugates composed of modified bovine lactoferricin truncated analogues (LFcinB) and oneof the three antimicrobials — ciprofloxacin (CIP), levofloxacin (LVX), and fluconazole (FLC) — were synthesized. Four different linkers were applied to connect a peptide and an antimicrobial agent. The FLC-containing peptidic conjugates were synthesized using the “click chemistry” method. This novel approach is reported here...
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Iso-Partricin, an Aromatic Analogue of Amphotericin B: How Shining Light on Old Drugs Might Help Create New Ones
PublicationPartricin is a heptaene macrolide antibiotic complex that exhibits exceptional antifungal activity, yet poor selective toxicity, in the pathogen/host system. It consists of two compounds, namely partricin A and B, and both of these molecules incorporate two cis-type bonds within their heptaenic chromophores: 28Z and 30Z. In this contribution, we have proven that partricins are susceptible to a chromophore-straightening photoisomerization...
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Fluconazole resistant Candida auris clinical isolates have increased levels of cell wall chitin and increased susceptibility to a glucosamine-6-phosphate synthase inhibitor
PublicationIn 2009 Candida auris was first isolated as fungal pathogen of human disease from ear canal of a patient in Japan. In less than a decade, this pathogen has rapidly spread around the world and has now become a major health challenge that is of particular concern because many strains are resistant to multiple class of antifungal drugs. The lack of available antifungals and rapid increase of this fungal pathogen provides an incentive...
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Paenibacillus alvei MP1 as a Producer of the Proteinaceous Compound with Activity against Important Human Pathogens, Including Staphylococcus aureus and Listeria monocytogenes
PublicationAn emerging need for new classes of antibiotics is, on the one hand, evident as antimicrobial resistance continues to rise. On the other hand, the awareness of the pros and cons of chemically synthesized compounds’ extensive use leads to a search for new metabolites in already known reservoirs. Previous research showed that Paenibacillus strain (P. alvei MP1) recovered from a buckwheat honey sample presented a wide spectrum of...
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Polydopamine Biomaterials for Skin Regeneration
PublicationDesigning biomaterials capable of biomimicking wound healing and skin regeneration has been receiving increasing attention recently. Some biopolymers behave similarly to the extracellular matrix (ECM), supporting biointerfacial adhesion and intrinsic cellular interactions. Polydopamine (PDA) is a natural bioadhesive and bioactive polymer that endows high chemical versatility, making it an exciting candidate for a wide range of...
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Titania Nanotubes/Hydroxyapatite Nanocomposites Produced with the Use of the Atomic Layer Deposition Technique: Estimation of Bioactivity and Nanomechanical Properties
PublicationTitanium dioxide nanotubes/hydroxyapatite nanocomposites were produced on a titanium alloy (Ti6Al4V/TNT/HA) and studied as a biocompatible coating for an implant surface modification. As a novel approach for this type of nanocomposite fabrication, the atomic layer deposition (ALD) method with an extremely low number of cycles was used to enrich titania nanotubes (TNT) with a very thin hydroxyapatite coating. X-ray diffraction (XRD)...
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Inhibitory and antimicrobial activities of OGTI and HV-BBI peptides, fragments and analogs derived from amphibian skin
PublicationA series of linear and cyclic fragments and analogs of two peptides (OGTI and HV-BBI) isolated from skin secretions of frogs were synthesized by the solid-phase method. Their inhibitory activity against several serine proteinases: bovine beta-trypsin, bovine alpha-chymotypsin, human leukocyte elastase and cathepsin G from human neutrophils, was investigated together with evaluation of their antimicrobial activities against Gram-negative...
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Biobójcze wykończenie tkanin
PublicationThe problem of nosocomial infections is nothing new. In places, where people, whose immune system is weakened, are gathered and subjected to various kinds of treatments, the risk of infection increases considerably. The use of textiles with biocidal finishing, which contains nanoAg and nanoCu, may give an additional protection against nosocominal infections. This article presents the latest information regarding various methods...
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Essential Oils, Silver Nanoparticles and Propolis as Alternative Agents Against Fluconazole Resistant Candida albicans, Candida glabrata and Candida krusei Clinical Isolates
PublicationDevelopment of effective and safe therapeutic treatment of fungal infections remains one of the major challenge for modern medicine. The aim of presented investigation was to analyze the in vitro antifungal activity of selected essential oils, ethanolic extracts of propolis and silver nanoparticles dropped on TiO2 against azole-resistant C. albicans (n = 20), C. glabrata (n = 14) and C. krusei (n = 10) clinical isolates. Among...
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Cytocompatibility, antibacterial, and corrosion properties of chitosan/polymethacrylates and chitosan/poly(4‐vinylpyridine) smart coatings, electrophoretically deposited on nanosilver‐decorated titania nanotubes
PublicationThe development of novel implants subjected to surface modification to achieve high osteointegration properties at simultaneous antimicrobial activity is a highly current problem. This study involved different surface treatments of titanium surface, mainly by electrochemical oxidation to produce a nanotubular oxide layer (TNTs), a subsequent electrochemical reduction of silver nitrate and decoration of a nanotubular surface with...
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Drug-Eluting Biopsy Needle as a Novel Strategy for Antimicrobial Prophylaxis in Transrectal Prostate Biopsy
PublicationOBJECTIVES: To preclinically evaluate drug-eluting biopsy needles (patent pending WO2016118026) as a new potential way of antimicrobial prophylaxis for transrectal prostate biopsy. METHODS: Twenty steel biopsy needles have been coated with polyvinyl alcohol, ciprofloxacin, and amikacin. Modified biopsy needles have been randomly divided into 3 groups (1:2:1 ratio). Needles from group I were immersed for 30 minutes in dedicated...
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Synthesis, Characterization and Biological Investigations of Half-Sandwich Ruthenium(II) Complexes Containing Benzimidazole Moiety
PublicationHalf-sandwich Ru(II) complexes belong to group of biologically active metallo-compounds with promising antimicrobial and anticancer activity. Herein, we report the synthesis and characteri- zation of arene ruthenium complexes containing benzimidazole moiety, namely, [(η6-p-cymene)RuC l(bimCOO)] (1) and [(η6-p-cymene)RuCl2(bim)] (2) (where bimCOO = benzimidazole-2-carboxylate and bim = 1-H-benzimidazole). The compounds were characterized...
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PVA-Based Films with Strontium Titanate Nanoparticles Dedicated to Wound Dressing Application
PublicationBioactive materials may be applied in tissue regeneration, and an example of such materials are wound dressings, which are used to accelerate skin healing, especially after trauma. Here, we proposed a novel dressing enriched by a bioactive component. The aim of our study was to prepare and characterize poly(vinyl alcohol) films modified with strontium titanate nanoparticles. The physicochemical properties of films were studied,...
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Construction of glucosamine-6-phosphate synthase with an internal hexahistydyl fragment
PublicationL-Glutamine: D-fructose-6-phosphate aminotransferase (EC 2.6.1.16), known also as glucosamine-6-phosphate (GlcN-6-P) syntase, catalyzes the first committed step in the amino sugar biosynthetic pathway in prokaryotic and eukaryotic organisms. The enzyme carries out a complex reaction involving ammonia transfer and sugar phosphate isomerization. GlcN-6-P syntase is an important point of metabolic control of amino sugar biosynthesis...
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Antifungal Effect of Penicillamine Due to the Selective Targeting of L-Homoserine O-Acetyltransferase
PublicationDue to the apparent similarity of fungal and mammalian metabolic pathways, the number of established antifungal targets is low, and the identification of novel ones is highly desirable. The results of our studies, presented in this work, indicate that the fungal biosynthetic pathway of L-methionine, an amino acid essential for humans, seems to be an attractive perspective. The MET2 gene from Candida albicans encoding L-homoserine...
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The mechanical properties and bactericidal degradation effectiveness of tannic acid-based thin films for wound care
PublicationThe surface area is the most important aspect when considering the interactions between a material and the surrounding environment. Chitosan (CTS) and tannic acid (TA) were previously successfully tested by us to obtain thin films to serve as wound dressings or food packaging materials. However, surface properties as well as the antimicrobial activity of the material were not considered. They are important if the material is likely...
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The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations
PublicationAmphotericin B (AmB) is an effective but toxic antifungal drug, known to increase the permeability of the cell membrane, presumably by assembling into transmembrane pores in a sterol-dependent manner. The aggregation of AmB molecules in a phospholipid bilayer is, thus, crucial for the drug’s activity. To provide an insight into the molecular nature of this process, here, we report an atomistic molecular dynamics simulation study...