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      New Water-Soluble Copper(II) Complexes with Morpholine–Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action

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          Abstract

          Six morpholine-(iso)thiosemicarbazone hybrids HL 1 –HL 6 and their Cu(II) complexes with good-to-moderate solubility and stability in water were synthesized and characterized. Cu(II) complexes [Cu(L 1–6 )Cl] ( 1–6) formed weak dimeric associates in the solid state, which did not remain intact in solution as evidenced by ESI-MS. The lead proligands and Cu(II) complexes displayed higher antiproliferative activity in cancer cells than triapine. In addition, complexes 2–5 were found to specifically inhibit the growth of Gram-positive bacteria Staphylococcus aureus with MIC 50 values at 2–5 μg/mL. Insights into the processes controlling intracellular accumulation and mechanism of action were investigated for 2 and 5, including the role of ribonucleotide reductase (RNR) inhibition, endoplasmic reticulum stress induction, and regulation of other cancer signaling pathways. Their ability to moderately inhibit R2 RNR protein in the presence of dithiothreitol is likely related to Fe chelating properties of the proligands liberated upon reduction.

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          Improved protein-ligand docking using GOLD.

          Marcel Verdonk, Jason Cole, Michael J Hartshorn … (2003)
          The Chemscore function was implemented as a scoring function for the protein-ligand docking program GOLD, and its performance compared to the original Goldscore function and two consensus docking protocols, "Goldscore-CS" and "Chemscore-GS," in terms of docking accuracy, prediction of binding affinities, and speed. In the "Goldscore-CS" protocol, dockings produced with the Goldscore function are scored and ranked with the Chemscore function; in the "Chemscore-GS" protocol, dockings produced with the Chemscore function are scored and ranked with the Goldscore function. Comparisons were made for a "clean" set of 224 protein-ligand complexes, and for two subsets of this set, one for which the ligands are "drug-like," the other for which they are "fragment-like." For "drug-like" and "fragment-like" ligands, the docking accuracies obtained with Chemscore and Goldscore functions are similar. For larger ligands, Goldscore gives superior results. Docking with the Chemscore function is up to three times faster than docking with the Goldscore function. Both combined docking protocols give significant improvements in docking accuracy over the use of the Goldscore or Chemscore function alone. "Goldscore-CS" gives success rates of up to 81% (top-ranked GOLD solution within 2.0 A of the experimental binding mode) for the "clean list," but at the cost of long search times. For most virtual screening applications, "Chemscore-GS" seems optimal; search settings that give docking speeds of around 0.25-1.3 min/compound have success rates of about 78% for "drug-like" compounds and 85% for "fragment-like" compounds. In terms of producing binding energy estimates, the Goldscore function appears to perform better than the Chemscore function and the two consensus protocols, particularly for faster search settings. Even at docking speeds of around 1-2 min/compound, the Goldscore function predicts binding energies with a standard deviation of approximately 10.5 kJ/mol. Copyright 2003 Wiley-Liss, Inc.
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            Investigation of equilibria in solution. Determination of equilibrium constants with the HYPERQUAD suite of programs.

            P Gans, A. Sabatini, A. Vacca (1996)
            A new suite of 10 programs concerned with equilibrium constants and solution equilibria is described. The suite includes data preparation programs, pretreatment programs, equilibrium constant refinement and post-run analysis. Data preparation is facilitated by a customized data editor. The pretreatment programs include manual trial and error data fitting, speciation diagrams, end-point determination, absorbance error determination, spectral baseline corrections, factor analysis and determination of molar absorbance spectra. Equilibrium constants can be determined from potentiometric data and/or spectrophotometric data. A new data structure is also described in which information on the model and on experimental measurements are kept in separate files.
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              The regulation of AP-1 activity by mitogen-activated protein kinases.

              M Karin (1995)
              Article 0 comments Cited 284 times – based on 0 reviews     Review now
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                Author and article information

                Journal
                Journal ID (nlm-ta): J Med Chem
                Journal ID (iso-abbrev): J. Med. Chem
                Journal ID (publisher-id): jm
                Journal ID (coden): jmcmar
                Title: Journal of Medicinal Chemistry
                Publisher: American Chemical Society
                ISSN (Print): 0022-2623
                ISSN (Electronic): 1520-4804
                Publication date (Electronic): 03 December 2018
                Publication date (Print): 24 January 2019
                Volume: 62
                Issue: 2
                Pages: 512-530
                Affiliations
                [† ]Institute of Inorganic Chemistry, University of Vienna , Währinger Strasse 42, A-1090 Vienna, Austria
                [‡ ]Department of Pharmacy, National University of Singapore , 3 Science Drive 2, Singapore 117543, Singapore
                [§ ]School of Chemical Sciences, University of Auckland , Auckland 1010, New Zealand
                [∥ ]Bacterial Infections: Antimicrobial Therapies, Institute for Bioengineering of Catalonia (IBEC), The Barcelona Institute of Science and Technology , Barcelona 08036, Spain
                [⊥ ]Department of Inorganic and Analytical Chemistry, University of Szeged , Dóm tér 7., H-6720 Szeged, Hungary
                [# ]Research Centre of Natural Sciences, Hungarian Academy of Sciences , Magyar tudósok körútja 2., H-1117 Budapest, Hungary
                []Institute of Physical Chemistry and Chemical Physics, Slovak Technical University of Technology , Radlinského 9, 81237 Bratislava, Slovak Republic
                [∇ ]Faculty of Physical Chemistry, University of Belgrade , 11158 Belgrade, Serbia
                [○ ]Department of Chemistry, National University of Singapore , 3 Science Drive 2, 117543, Singapore
                [⧫ ]Drug Development Unit, National University of Singapore , 28 Medical Drive, 117546, Singapore
                Author notes
                Article
                DOI: 10.1021/acs.jmedchem.8b01031
                PMC ID: 6348444
                PubMed ID: 30507173
                SO-VID: c63cc8d2-9362-4586-90c8-e2537eb0251d
                Copyright © Copyright © 2018 American Chemical Society
                License:

                This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.

                History
                Date received : 29 June 2018
                Categories
                Subject: Article
                Custom metadata
                document-id-old-9 jm8b01031
                document-id-new-14 jm-2018-01031d
                ccc-price

                ScienceOpen disciplines: Pharmaceutical chemistry
                Data availability:
                ScienceOpen disciplines: Pharmaceutical chemistry

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