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Contribution of small heat shock proteins to muscle development and function
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Structure and function of natural proteins for water transport: general discussion
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Structural and Functional Analysis of Human HtrA3 Protease and Its Subdomains
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Core spliceosomal Sm proteins as constituents of cytoplasmic mRNPs in plants
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Biochemical and Structural Characterization of SplD Protease from Staphylococcus aureus
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Core spliceosomal Sm proteins as constituents of cytoplasmic mRNPs in plants
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Temperature-induced changes of HtrA2(Omi) protease activity and structure
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Immunogenic and protective activity of recombinant chimeric Toxoplasma gondii proteins
PublikacjaToxoplasmosis, one of the most common parasitic invasions worldwide, may pose a great threat for individuals with weakened immune system. The parasite also causes considerable economic losses due to infection of livestock. To date there is no efficient immunoprophylaxis for humans and animals, which would provide long-lasting protection against T. gondii invasion. Chimeric proteins, containing several selected fragments of parasite...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublikacjaThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Analysis of the Factors Affecting Static In Vitro Pepsinolysis of Food Proteins
PublikacjaIn this meta-analysis, we collected 58 publications spanning the last seven decades that reported static in vitro protein gastric digestion results. A number of descriptors of the pepsinolysis process were extracted, including protein type; pepsin activity and concentration; protein concentration; pH; additives; protein form (e.g., ‘native’, ‘emulsion’, ‘gel’, etc.); molecular weight of the protein; treatment; temperature; and...
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Fragmentomic analysis of biopeptides in silico released from milk proteins
PublikacjaThe fragmentomic-assisted method was employed to predict the biological potential of peptides derived from milk proteins hydrolyzed by papain and bromelain. Firstly, protein sequences were acquired from the BIOPEP-UWM database and then hydrolyzed by the above enzymes using a BIOPEP-UWM tool called “Enzyme(s) action”. The released peptides were defined as parent peptides and further analyzed for the presence of shorter peptidic...
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment
PublikacjaCritical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on...
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Synthesis and antimicrobial activity of 6-sulfo-6-deoxy-D-glucosamine and its derivatives
Publikacja6-Sulfo-6-deoxy-D-glucosamine (GlcN6S), 6-sulfo-6-deoxy-D-glucosaminitol (ADGS) and their N-acetyl and methyl ester derivatives have been synthesized and tested as inhibitors of enzymes catalyzing reactions of the UDP-GlcNAc pathway in bacteria and yeasts. GlcN6S and ADGS at micromolar concentrations inhibited glucosamine-6-phosphate (GlcN6P) synthase of microbial origin. The former was also inhibitory towards fungal GlcN6P N-acetyl...
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Erratum to: Sulforaphane inhibits growth of phenotypically different breast cancer cells
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Development of Sulfamoylated 4‑(1-Phenyl‑1H‑1,2,3-triazol-4-yl)phenol Derivatives as Potent Steroid Sulfatase Inhibitors for Efficient Treatment of Breast Cancer
PublikacjaWe present here the advances achieved in the development of new sulfamoylated 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives as potent steroid sulfatase (STS) inhibitors for the treatment of breast cancer. Prompted by promising biological results and in silico analysis, the initial series of similar compounds were extended, appending a variety of m-substituents at the outer phenyl ring. The inhibition profiles of the newly...
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Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition
PublikacjaHeterocyclic 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...
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Prolonged pharmacological inhibition of cathepsin C results in elimination of neutrophil serine proteases
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Lung Protection by Cathepsin C Inhibition: A New Hope for COVID-19 and ARDS?
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Will we ever use angiotensin receptor neprilysin inhibition (ARNi) for the treatment of hypertension?
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Investigating the disease‐modifying properties of sclerotiorin in Alzheimer's therapy using acetylcholinesterase inhibition
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Polyphosphates used for membrane scaling inhibition during water desalination by membrane distillation
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Cytotoxic effect on human melanoma cell lines and tyrosinase inhibition of Hottonia palustris
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Investigating the disease- modifying properties of sclerotiorin in Alzheimer's therapy using acetylcholinesterase inhibition
PublikacjaAlzheimer's disease (AD) is a progressive neurodegenerative disorder caused due to the damage and loss of neurons in specific brain regions. It is the most common form of dementia observed in older people. The symptoms start with memory loss and gradually cause the inability to speak and do day-to-day activities. The cost of caring for those affected individuals is huge and is probably beyond most developing countries capability....
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BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS
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The Effect of Long-Term Administration of Fatty Acid Amide Hydrolase Inhibitor URB597 on Oxidative Metabolism in the Heart of Rats with Primary and Secondary Hypertension
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Different expression level of CYP3A4 isoenzyme modulate cellular response of CHO cells following treatment with the CYP3A4 inhibitor, C-1311 compound
PublikacjaEfektywność terapii przeciwnowotworowej może być zmieniana przez różne czynniki. Jednym z ograniczeń jest odmienny u każdego pacjenta poziom enzymów metabolizujących odpowiedzialnych za aktywację i detoksykację leków, co może zmieniać jego odpowiedź na zastosowaną terapię. Co więcej, enzymy metabolizujące często są celem molekularnym wielu ksenobiotyków, co dodatkowo może zmieniać skuteczność terapii. Zatem zrozumienie oddziaływań...
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PdCl2-catalyzed synthesis of a new class of isocoumarin derivatives containing aminosulfonyl / aminocarboxamide moiety: First identification of a isocoumarin based PDE4 inhibitor
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Drug-drug interaction potential of antitumor acridine agent C-1748: The substrate of UDP-glucuronosyltransferases 2B7, 2B17 and the inhibitor of 1A9 and 2B7
PublikacjaBackground The compound 9-(2′-hydroxyethylamino)-4-methyl-1-nitroacridine (C-1748), the promising antitumor agent developed in our laboratory was determined to undergo phase I metabolic pathways. The present studies aimed to know its biotransformation with phase II enzymes – UDP-glucuronosyltransferases (UGTs) and its potential to be engaged in drug-drug interactions arising from the modulation of UGT activity. Methods UGT-mediated...
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Simultaneous impedance and volumetric studies and additionally potentiodynamic polarization measurements of molasses as a carbon steel corrosion inhibitor in 1M hydrochloric acid solution
PublikacjaThe inhibition effect of molasses on the corrosion of low carbon steel in 1M hydrochloric acid solution was investigated by volumetric and electrochemical measurements. Potentiodynamic polarization and dynamic electrochemical impedance spectroscopy (DEIS) results were obtained and compared with to those, obtained with the hydrogen evolution technique. All results indicate that molasses functioned as a good inhibitor in 1M hydrochloric...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublikacjaReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
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Efficacious Alkaline Copper Corrosion Inhibition by a Mixed Ligand Copper(II) Complex of 2,2′-Bipyridine and Glycine: Electrochemical and Theoretical Studies
PublikacjaA mixed ligand copper(II) complex, namely, [Cu(BPy)(Gly)Cl]⋅2H2O (CuC) (BPy=2,2′-bipyridine and Gly=glycine), was synthesized and characterized. The synthesized CuC complex was tested as inhibitor to effectively mitigate the corrosion of copper in alkaline solutions using the linear sweep voltammetry (LSV) and linear polarization resistance (LPR) techniques. For the sake of comparison, such two D.C. electrochemical techniques were...
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Generation of inhibitory compounds during pre-treatment of lignocellulosic biomass
Dane BadawczeDataset contains calibration curves and typical resultsa obtained during biomass pre-treatment. Data are converted from digital raw files to xlsx files
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Antifungal activity of L-homoserine O-acetyltransferase (CaMet2p) inhibitors.
Dane BadawczeThe dataset contains a set of optical densities at 600 nm measured at microplate reader to determine the rate of fungal growth in the presence of Candida albicans homoserine O-acetyltransferase inhibitors. Antifungal activities were determined against several strains from Candida spp. and others by the modified M27-A3 method specified by the CLSI. We...
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Dipeptidyl Peptidase IV Inhibitory Peptides Generated in Dry-Cured Pork Loin during Aging and Gastrointestinal Digestion
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Correction to “Emerging Anticancer Activity of Candidal Glucosamine-6-Phosphate Synthase Inhibitors upon Nanoparticle-Mediated Delivery”
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Structural and Evolutionary Analysis Indicate that the SARS-CoV-2 Mpro is an Inconvenient Target for Small-Molecule Inhibitors Design
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Application of specific cell permeable cathepsin G inhibitors resulted in reduced antigen processing in primary dendritic cells
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Does GISSI-AF change the concept of using RAS inhibitors in the primary prevention of atrial fibrillation in hypertensive patients?
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Antioxidant potential, mineral composition and inhibitory effects of conifer needle extract on hyaluronidase - prospects of application in functional food
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Crystallographic studies of piperazine derivatives of 3-methyl-5-spirofluorenehydantoin in search of structural features of P-gp inhibitors
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Synthesis and steroid sulfatase inhibitory activities of N-phosphorylated 3-(4-aminophenyl)-coumarin-7-O-sulfamates
PublikacjaIn the present work, we report convenient methods for the synthesis and biological evaluation of N-phosphorylated derivatives of 3-(4-aminophenyl)-coumarin-7-O-sulfamate as potential steroid sulfatase (STS) inhibitors. Their binding modes were modeled using docking techniques. The inhibitory effects of the synthesized compounds were tested on STS isolated from human placenta. All of the newly synthesised coumarin derivatives were...
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Novel steroid sulfatase inhibitors based on N ‐thiophosphorylated 3‐(4‐aminophenyl)‐coumarin‐7‐O‐sulfamates
PublikacjaIn the present work, we described convenient methods for the synthesis ofN-thiophosphorylated 3-(4-aminophenyl)-coumarin-7-O-sulfamates as steroid sulfatase(STS) inhibitors. To design the structures of the potential STS inhibitors, molecularmodeling techniques were used. A computational docking method was used to deter-mine the binding modes of the synthesized inhibitors as well as to identify potentialinteractions between specified...
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Synthesis and biological evaluation of N-acylated tyramine sulfamates containing C-F bonds as steroid sulfatase inhibitors
PublikacjaSteroid sulfatase (STS) is responsible for the hydrolysis of biologically inactive sulfated steroids into their active un-sulfated forms and promotes the growth of various hormone-dependent cancers (e.g., breast cancer). Therefore, the STS enzyme is a promising therapeutic target for the treatment of steroid-sensitive cancers. Herein, we report the synthesis and biological evaluation of sulfamate analogs as potential STS inhibitors...
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Molecular modelling of transition state analogue inhibitors of glucosamine-6-P synthase and glucose-6-P isomerase.
PublikacjaStruktura kompleksu 2-amino-2-deoksy-D-glucitolo-6-P (ADGP) z centrum aktywnym syntazy GlcN-6-P z E. coli została wykorzystAna jako punkt wyjścia do modelowania molekularnego analogów ADGP. Używając programu GROMOS96 wygenerowano konformacje analogów o najniższych energiach wewnętrznych, które następnie ''dokowano'' w centrum aktywnym enzymu. Dokonano syntezy wybranych związków i określono parametry kinetyczne i termodynamiczne...
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Extracting functional groups of ALLINI to design derivatives of FDA‐approved drugs: Inhibition of HIV‐1 integrase
PublikacjaHIV‐1 integrase (IN) is crucial for integration of viral DNA into the host genome and a promising target in development of antiretroviral inhibitors. In this work, six new compounds were designed by linking the structures of two different class of HIV‐1 IN inhibitors (active site binders and allosteric IN inhibitors (ALLINIs)). Among newly designed compounds, INRAT10b was found most potent HIV‐1 IN inhibitor considering different...
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The corrosion studies of 3,4,5-trihydroxybenzoic acid as an effective corrosion inhibitor of low alloy steel
Dane BadawczeThe dataset contains the electrochemical studies evaluating if gallic acid is a corrosion inhibitor for low alloy steel. Three measurements were carried out each case; corrosion potential (label ecorr), electrochemical impedance spectroscopy (label eis) and cyclic polarization (label cp). The measurements were carried out in sodium chloride, acidified...
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Bee Bread Exhibits Higher Antimicrobial Potential Compared to Bee Pollen
PublikacjaThis study aimed at investigation of the antimicrobial potential of ethanolic extracts of bee bread (BB) and bee pollen (BP) and suspensions of these products in MHB (Mueller Hinton Broth). We covered 30 samples of BP and 19 samples of BB harvested in Polish apiaries. Slightly lower activity was observed against Gram-negative bacteria compared to Gram-positive staphylococci. BB extracts exhibited higher inhibitory potential with...
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Partial characterization of proteins from mussel Mytilus galloprovincialis as a biomarker of contamination
PublikacjaPrzedmiotem zainteresowania były:- funkcjonalne i przeciwutleniające właściwości białek małża Mytilus galloprovincialis,- poziom zawartości metali ciężkich (ołów i kadm) w tkankach.Badania przeprowadzono dla małży zebranych zarówno w zanieczyszczonych, jak i w czystych obszarach strefy brzegowej Morza Czarnego w regionie Warny (Bułgaria). W badaniach wykorzystano takie techniki analityczne jak: spektroskopia FTIR, fluorescencja,...
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Evolution of physics-based methodology for exploring the conformational energy landscape of proteins
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Porcine myofibrillar proteins as potential precursors of bioactive peptides – an in silico study
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