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Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies
PublikacjaSyntetyczne antracenodionowe leki przeciwnowotworowe, w przeciwieństwie do antybiotyków antracyklinowych, charakteryzują się słabym wytwarzaniem wolnych rodników w układach z dehydrogenazą NADH. Wyniki prezentowane w artykule wskazują, że ani potencjał redukcyjny, ani konformacja łańcuchów bocznych, ani energie orbitali granicznych (LUMO i HOMO) nie determinują zdolności antracenedionów do stymulacji wytwarzania reaktywnych form...
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Moleculars Materials in Optoelectronics and Photovoltaic Devices
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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
PublikacjaPancreatic 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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Molecular Dynamics of a Vasopressin V2 Receptor in a Phospholipid Bilayer Membrane
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Functionalized polypyrroles. New molecular materials for electrocatalysis and related applications
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Raman spectroscopy analysis of molecular configuration forms of the macular xanthophylls
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Porphyrazines as Molecular Scaffolds: Flexible Syntheses of Novel Multimetallic Complexes
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Molecular Modeling of Interaction of the Vasopressin Analogs with Vasopressin and Oxytocin Receptors
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Current molecular methods for the detection of hepatitis B virus quasispecies
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Current rectification in molecular junctions produced by local potential fields
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Molecular-dynamics simulation of clustering processes in sea-ice floes
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Molecular Determinants of Proton Transfer in ATP Synthase FO Complex
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Molecular Insight into the Self-Assembly Process of Cellulose Iβ Microfibril
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PF5 and PCl5 interacting with water – Comparative study at the molecular level
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Parkinson’s disease: Etiopathogenesis, molecular basis and potential treatment opportunities
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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Molecular targets for antifungals in amino acid and protein biosynthetic pathways
PublikacjaFungi cause death of over 1.5 million people every year, while cutaneous mycoses are among the most common infections in the world. Mycoses vary greatly in severity, there are long-term skin (ringworm), nail or hair infections (tinea capitis), recurrent like vaginal candidiasis or severe, life-threatening systemic, multiorgan infections. In the last few years, increasing importance is attached to the health and economic problems...
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Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublikacjaA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′-tert-butyl-2,2′-bipyridine; tpphz = tetrapyrido[3,2-a:2′,3′-c:2′′,3′′-h:2′′′,3′′′-j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...
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FT-IR studies of molecular interactions in formamide-methanol mixtures
PublikacjaTechniką ATR zmierzono widma FT-IR roztworów metanolu(MeOH) i formamidu(FA) w całym zakresie ich składu. Przeprowadzono analizę faktorową widm, która wykazała obecność dwóch kompleksów molekularnych matanolu z formamidem. Na podstawie profilów stężeniowych indywiduów absorbujących wyznaczono średni skład kompleksów w zależności od składu mieszaniny. Przeprowadzono również analizę pasma CO formamidu metodą widm różnicowych. Wyniki...
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Molecular interaction sensors: a new detector platform for separation methods
PublikacjaPotencjometria jest nową metodą detekcji dla chromatografii cieczowej (LC)i elektroforezy kapilarnej (CE). Zastosowanie potencjometrii dla chromatograficznych technik wynika z faktu, że sygnał z detektora jest zależny od stanu rozdzielenia analitów nad pokryciem sensora i od rodzaju eluentu. Rozdzielenie analitu powoduje zmiany potencjału, a zmiany te można zaklasyfikować jako potencjometryczne. Do opisu ilościowego potrzebny jest...
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Molecular Strategy for Survival at a Critical High Temperature in Eschierichia coli
PublikacjaThe molecular mechanism supporting survival at a critical high temperature (CHT) in Escherichia coli was investigated. Genome-wide screening with a single-gene knockout library provided a list of genes indispensable for growth at 47°C, called thermotolerant genes. Genes for which expression was affected by exposure to CHT were identified by DNA chip analysis. Unexpectedly, the former contents did not overlap with the latter except...
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Capillary Electrophoresis in Determination of Low Molecular Mass Organic Acids
PublikacjaThis paper presents overviews the capabilities of capillary electrophoretic techniques to determine low molecular mass organic acids in a variety of aqueous, gas and solid samples. It mainly focuses on short - chain carboxylic acids containing one or more carboxylic groups and possibly some other functional groups (hydroxyl, keto-, amino- etc.). Finally the procedures applied to the determine the acids in different matrices are...
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublikacjaThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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Hydration of amino acids: FTIR spectra and molecular dynamics studies
PublikacjaThe hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results,...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublikacjaWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublikacjaExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublikacjaSeries of 2-fluoro and 2,6-difluorobenzanilides and their thiobenzanilide analogs have been synthesized to investigate the influence of the fluorine atom on their crystal structures and self-assembly in the crystal lattice. The X-ray analysis of the single crystal revealed that the synthesized molecules adopt a geometry being deflected from planarity. The deflection was investigated by analysis of dihedral angles between mean planes...