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Search results for: NSAID TRIAZOLE CUAAC CYTOTOXICITY IN SILICO STUDY
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublicationFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
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In Vivo, In Vitro and In Silico Studies of the Hybrid Compound AA3266, an Opioid Agonist/NK1R Antagonist with Selective Cytotoxicity
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Porcine myofibrillar proteins as potential precursors of bioactive peptides – an in silico study
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The Efficacious Benefit of 25-Hydroxy Vitamin D to Prevent COVID-19: An In-Silico Study Targeting SARS-CoV-2 Spike Protein
PublicationThe environment has rapidly looked at proven specialist task forces in the aftermath of the COVID-19 pandemic to build public health policies and measures to mitigate the effects of emerging coronaviruses. According to the researchers, taking 10 μg of 25-hydroxy vitamin D daily is recommended to keep us safe. There have been several studies recently indicating that there is a reduced risk of contracting Coronavirus by 25-hydroxy...
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Hot spot identification by ligand-protein surface interactions mapping – in silico study
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Bioactive peptides from beef products fermented by acid whey – in vitro and in silico study
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Comparative in vitro study of single and four layer graphene oxide nanoflakes — Cytotoxicity and cellular uptake
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Taste-active peptides and amino acids of pork meat as components of dry-cured meat products: An in-silico study
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Potential DPP IV Inhibitory Peptides from Dry-Cured Pork Loins after Hydrolysis: An In Vitro and In Silico Study
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In silico study on the effects of carbonyl groups on chemical equilibrium of reactions with a polar product occurring under confinement in pores of activated carbons
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Meat Proteins as Dipeptidyl Peptidase IV Inhibitors and Glucose Uptake Stimulating Peptides for the Management of a Type 2 Diabetes Mellitus In Silico Study
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Reactions of cobalt(ii) chloride and cobalt(ii) acetate with hemisalen-type ligands: ligand transformation, oxidation of cobalt and complex formation. Preliminary study on the cytotoxicity of Co(ii) and Co(iii) hemisalen complexes
PublicationSeveral molecular cobalt(II) complexes, one Co(II) coordination polymer, and one ionic cobalt(III) complex with imine hemisalen ligands were synthesized. The hemisalen ligands were synthesized from o-vanillin (oVP) and diverse aminopyridines (compounds HL1–HL4) or aminophenol (compound HL5). It was observed that cobalt(II) chloride in dry acetonitrile catalyzes a transformation of HL1 and HL3 instead of complex formation. The conversion...
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Cytotoxicity of anthraquinone derivatives (Compound 1-9) towards H226 cancer cell
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds to the cytotoxicity of anthraquinone derivatives (Compound 1-9) towards H226 cancer cells.
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Cytotoxicity of anthraquinone derivatives (Compound 1-9) towards A549 cancer cells
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds to the cytotoxicity of anthraquinone derivatives (Compound 1-9) towards A549 cancer cells.
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Cytotoxicity of anthraquinone derivatives (Compound 1-9) towards NHBE normal cells
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds to the cytotoxicity of anthraquinone derivatives (Compound 1-9) towards NHBE normal cells.
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Cytotoxicity of anthraquinone derivatives (Compound 1-9) towards H460 cancer cell
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds to the cytotoxicity of anthraquinone derivatives (Compound 1-9) towards H460 cancer cells.
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Novel fused pyran derivatives induce apoptosis and target cell cycle progression in anticancer efficacy against multiple cell lines.
PublicationNitrogen-based heterocycles such as pyrazole, imidazole, 1,2,4-triazole, benzimidazole, and benzotriazole substituted fused pyran derivatives (6a–e, 8a–e, 10a–e, 12a–e,&14a–e) have been synthesized and tested for their in vitro anticancer efficacies against MCF7, A549, and HCT116 cancer cell lines. Among the compounds, 6e, 14b, and 8c were identified as the most potent against MCF7, A549, and HCT116, with IC50 values of 12.46 2.72...
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The Effect of Posaconazole, Itraconazole and Voriconazole in the Culture Medium on Aspergillus fumigatus Triazole Resistance
PublicationTriazoles are the only compounds used as antibiotics in both medicine and agriculture. The presence of triazoles in the environment can contribute to the acquisition of azole resistance among isolates of Aspergillus fumigatus. The objective of this study was to investigate the effect of A. fumigatus exposure to triazoles on susceptibility to these compounds. Seventeen triazole-resistant and 21 triazole-sensitive A. fumigatus isolates...
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Activity of isavuconazole and other triazole derivatives against clinical isolates of Aspergillus fumigatus
PublicationAspergillus fumigatus is the most frequent pathogen of the genus Asperillus, which is highly susceptible to triazole derivatives, especially to isavuconazole and voriconazole. Many countries face a growing problem of infections due to A. fumigatus showing acquired resistance to one or several triazoles. In medical centres, monitoring the susceptibility of isolated Aspergillus spp. is recommended. The aim of this study was to collect...
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Cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells_method of synthesis 2
Open Research DataThis study presents absorbance of formazan product (converted from MTT) which corresponds the cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells (method of synthesis 2). Holo-Tf (transferrin) was used as a linker between quantum dots (QDs) and compound (C-2028).
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Cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells_method of synthesis 3
Open Research DataThis study presents absorbance of formazan product (converted from MTT) which corresponds the cytotoxicity of QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells (method of synthesis 3). Holo-Tf (transferrin) was used as a linker between quantum dots (QDs) and compound (C-2028).
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Cytotoxicity of C-2028, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst H460 cancer cells
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst H460 cancer cells. FA (folic acid) was used as a linker between quantum dots (QDs) and compound (C-2028) at different concentration (50-200 µM).
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Cytotoxicity of QDgreen-holo-Tf, QDred-holo-Tf, QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells_method of synthesis 1
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of QDgreen-holo-Tf, QDred-holo-Tf, QDgreen-holo-Tf-C-2028 and QDred-holo-Tf-C-2028 aginst H460 cancer cells (method of synthesis 1). Holo-Tf (transferrin) was used as a linker between quantum dots (QDs) and compound (C-2028).
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Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst LNCaP cancer cells
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst LNCaP cancer cells. FA (folic acid) was used as a linker between quantum dots (QDs) and compound (C-2028) at different concentration (50-200 µM).
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Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst Du-145 cancer cells
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-FA, QDred-FA, QDgreen-FA-C-2028 and QDred-FA-C-2028 aginst H460 cancer cells. FA (folic acid) was used as a linker between quantum dots (QDs) and compound (C-2028) at different concentration (50-200 µM).
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Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst LNCaP cancer cells
Open Research DataTis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst LNCaP cancer cells. FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).
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Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst Du-145 cancer cells
Open Research DataTis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst LNCaP cancer cells. FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).
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Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst H460 cancer cells
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst H460 cancer cells. FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).
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Cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst MRC-5 normal cells
Open Research DataTis study presents absorbance values of formazan product (converted from MTT) which corresponds the cytotoxicity of C-2028, QDgreen, QDred, QDgreen-CD-FA, QDred-CD-FA, QDgreen-CD-FA-C-2028 and QDred-CD-FA-C-2028 aginst MRC-5 normal cells. FA (folic acid) with cyclodextrin (CD) was used as a linker between quantum dots (QDs) and compound (C-2028).
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Cytotoxicity of chitosan hydrogels aginst L929 cells
Open Research DataThis study presents absorbance values of formazan product (converted from MTT) which corresponds to the cytotoxicity of chitosan compounds (dissolved in carbonic acid, dissolved in carbonic acid endotoxin free, and dissolved in hydroxyacetic acid) aginst adult mouse fibroblast L929 cells. The experiments were carried out according to the ISO 10993-5:2009(E)...
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Detection of Polish clinical Aspergillus fumigatus isolates resistant to triazoles
PublicationWe studied the presence of triazole resistance of 121 Aspergillus fumigatus clinical isolates collected in two Polish cities, Warsaw and Wrocław, to determine if resistance is emerging in our country. We identified five itraconazole resistant isolates (4.13%) carrying the TR34/L98H alteration in Cyp51A gene, four of which were cross-resistant to posaconazole and one to voriconazole. One isolate was intermediate susceptible to itraconazole...
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In vitro and in silico assessment of anti-inflammatory activity of cocoa powders
PublicationPlants are considered the major sources of biologically active compounds, which provide unlimited opportunities for their use either as medical treatments or as novel drug formulations. Cocoa powder is frequently used in nutrition and is known to have many benefits thanks to its wide range of biological activities. The presented study was focused on th evaluation of the anti-inflammatory potential of extracts obtained from cocoa...
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Ultrasound assisted synthesis of 3-alkynyl substituted 2-chloroquinoxaline derivatives: Their in silico assessment as potential ligands for N-protein of SARS-CoV-2
PublicationIn view of recent global pandemic the 3-alkynyl substituted 2-chloroquinoxaline framework has been explored as a potential template for the design of molecules targeting COVID-19. Initial in silico studies of representative compounds to assess their binding affinities via docking into the N-terminal RNA-binding domain (NTD) of N-protein of SARS-CoV-2 prompted further study of these molecules. Thus building of a small library of...
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99mTc-Galacto-RGD2: A Novel 99mTc-Labeled Cyclic RGD Peptide Dimer Useful for Tumor Imaging
PublicationThis study sought to evaluate [99mTc(HYNIC-Galacto-RGD2)-(tricine)(TPPTS)] (99mTc-Galacto-RGD2: HYNIC = 6-hydrazinonicotinyl; Galacto-RGD2 = Glu[cyclo[Arg-Gly-Asp-D-Phe-Lys(SAA-PEG2-(1,2,3-triazole)-1-yl-4-ethylamide)]]2 (SAA = 7-amino-L-glycero-L-galacto-2,6-anhydro-7-eoxyheptanamide, and PEG2 = 3,6-dioxaoctanoic acid); and TPPTS = trisodium triphenylphosphine-3,3',3''-trisulfonate) as a new radiotracer for tumor imaging. Galacto-RGD2...
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New Peptide Based Fluconazole Conjugates with Expanded Molecular Targets
PublicationInfections of Candida spp. etiology are frequently treated with azole drugs. Among azoles, the most widely used in the clinical scenario remains fluconazole (FLC). Promising results in treatment of dangerous, systemic Candida infections demonstrate the advantages of combined therapies carried out with combinations of at least two different antifungal agents. Here, we report five conjugates composed of covalently linked FLC and...
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Investigation of the C-1311 glucuronidation: an electrochemical approach
Open Research DataThis study was undertaken to investigate the glucuronidation of the compound C-1311 (5-diethylaminoethylamino-8-hydroxyimidazoacridinone – the model anticancer acridine derivative) using electrochemistry/mass spectrometry (EC/MS) as a complementary technique to in vitro (liver microsomes) and in silico approaches.
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Quantification of unconjugated and total ibuprofen and its metabolites in equine urine samples by gas chromatography–tandem mass spectrometry: Application to the excretion study
PublicationIbuprofen (IBU) is a widely used nonsteroidal anti-inflammatory drug (NSAID) in human and also veterinary medicine. NSAIDs are usually highly metabolized compounds in horses; they are often present in equine urine, mostly in their conjugated forms (glucuronides). Thus, hydrolysis to cleave the glucuronide linkage prior to anti-doping analysis is often necessary for improving detection. In this study, unconjugated and total IBU...
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Development of a Peptide Derived from Platelet-Derived Growth Factor (PDGF-BB) into a Potential Drug Candidate for the Treatment of Wounds
PublicationObjective: This study evaluated the use of novel peptides derived from platelet-derived growth factor (PDGF-BB) as potential wound healing stimulants. One of the compounds (named PDGF2) was subjected for further research after cytotoxicity and proliferation assays on human skin cells. Further investigation included evaluation of: migration and chemotaxis of skin cells, immunological and allergic safety, the transcriptional analyses...
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Synthesis and biological activity of ester derivatives of mycophenolic acid and acridines/acridones as potential immunosuppressive agents
PublicationImproved derivatives of mycophenolic acid (MPA) are necessary to reduce the frequency of adverse effects, this drug exerts in treated patients. In this study, MPA was coupled with N-(x-hydroxyalkyl)-9-acridone-4-carboxamides or N-(x-hydroxyalkyl)acridine-4-carboxamides to give respective ester conjugates upon Yamaguchi protocol. This esterification required protection of phenol group in MPA. Designed conjugates revealed higher...
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Chicken feather keratin as a source of bioactive peptides useful in prevention of metabolic disorders – in silico and in vitro hydrolysis
PublicationProtein derived bioactive peptides not only serve as nutrients but can also exert drug-like activity, e.g. antidiabetic, antihypertensive, or antimicrobial, to name a few. Most biopeptides have beneficial effects on health that make them attractive for nutraceutical applications. The majority of bioactive peptides have been obtained from food proteins, but protein-rich by-products generated by agriculture...
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Biological properties of chitosan/Eudragit E 100 and chitosan/poly(4-vinylpyridine) coatings electrophoretically deposited on AgNPs-decorated titanium substrate
PublicationThe objective of the study was the determination of the response, in contact with human osteoblast-like MG-63 cells, of electrophoretically deposited coatings composed of chitosan (CS), Eudragit E 100 (EE100), or poly(4- vinylpyridine) (P4VP) on a silver nanoparticle (AgNPs)-decorated titanium substrate. Before deposition, the substrate was coated with silver by electro-reduction of silver nitrate. The coatings deposition was carried...
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Relation of the polymorphism of cyp51A sequence and the susceptibility of Aspergillus fumigatus isolates to triazoles determined by commercial gradient test (Etest) and by reference methods
PublicationThe aim of this study was to evaluate the accuracy of commercial gradient test (Etest) in the detection of triazole resistant Aspergillus fumigatus isolates using reference microdilution methods and the analysis of sequences of the cyp 51A gene. The study was performed on twenty clinical isolates which were identified as Aspergillus fumigatus based on the DNA sequences of the ITS1-2 fragment of ribosomal DNA and the β-tubulin gene,...
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In silico epitope prediction of Borrelia burgdorferi sensu lato antigens for the detection of specific antibodies
PublicationDespite many years of research, serodiagnosis of Lyme disease still faces many obstacles. Difficulties arise mainly due to the low degree of amino acid sequence conservation of the most immunogenic antigens among B. burgdorferi s.l. genospecies, as well as differences in protein production depending on the environment in which the spirochete is located. Mapping B-cell epitopes located on antigens allows for a better understanding...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Wytwarzanie i modyfikacja powierzchni porowatych struktur tytanowych przeznaczonych na implanty
PublicationCelem pracy było wytworzenie stopu Ti-13Nb-13Zr z wykorzystaniem technologii selektywnego topienia laserowego (SLM) oraz jego biofunkcjonalizacja za pomocą utleniania mikrołukowego (MAO), a następnie określenie wpływu parametrów procesowych na właściwości otrzymanych materiałów pod kątem ich zastosowania na implanty. Oceniono wpływ napięcia, natężenia i czasu procesu MAO przeprowadzanego w elektrolicie zawierającym wapń i fosfor...
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Webinarium „Drug Discovery, Development & Commercialization”
EventsCTWT PG zaprasza na webinarium „Drug Discovery, Development & Commercialization”. Spotkanie skierowane jest do osób zajmujących się zawodowo lub planujących swoją karierę w dziedzinie opracowywania i rozwoju leków.
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Non-toxic fluorine-doped TiO2 nanocrystals from TiOF2 for facet-dependent naproxen degradation
PublicationIn the present study, the photocatalytic degradation of naproxen (NPX), which is a nonsteroidal anti-inflammatory drug (NSAID), frequently detected in drinking water, was investigated. The F-doped TiO2 with defined morphology was successfully obtained from TiOF2 and applied for photocatalytic degradation under UV-vis and visible light. All samples were characterised by X-ray diffraction, scanning electron microscopy, X-ray photoelectron...
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PARP inhibition potentiates the cytotoxic activity of C-1305, a selective inhibitor of topoisomerase II, in human BRCA1-positive breast cancer cells
PublicationTwo cellular proteins encoded by the breast and ovarian cancer type 1 susceptibility (BRCA1 and BRCA2) tumor suppressor genes are essential for DNA integrity and the maintenance of genomic stability.Approximately 5-10% of breast and ovarian cancers result from inherited alterations or mutations in these genes.Remarkably, BRCA1/BRCA2-deficient cells are hypersensitive to selective inhibition of poly(ADPribose) polymerase 1 (PARP-1),...
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Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition
PublicationHeterocyclic pharmacophores such as thiazole and quinoline rings have a significant role in medicinal chemistry. They are considered privileged structures since they constitute several Food and Drug Administration (FDA)-approved drugs for cancer treatment. Herein, we report the synthesis, in silico evaluation of the ADMET profiles, and in vitro investigation of the anticancer activity of a series of novel thiazolyl-hydrazones based...