Cover image for Vol. 9 Issue 9

Editor-in-Chief: Natalia Ortúzar

Impact Factor: 3.046

ISI Journal Citation Reports © Ranking: 2013: 18/58 (Chemistry Medicinal); 74/254 (Pharmacology & Pharmacy)

Online ISSN: 1860-7187

Associated Title(s): Angewandte Chemie International Edition, Chemistry - A European Journal, Chemistry – An Asian Journal, ChemBioChem, Medicinal Research Reviews, Molecular Informatics

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August 28, 2014

C. A. Olsen interview at ChemistryViews

C. A. Olsen interview at ChemistryViewsChemMedChem author and this year's recipient of the EFMC Prize for a Young Medicinal Chemist in Academia, Professor Christian A. Olsen (University of Copenhagen), recently answered some questions we had about the work behind his paper Effect of Various Zinc Binding Groups on Inhibition of Histone Deacetylases 1–11, which appeared earlier this year in our Special Issue on Epigenetics and Drug Discovery. He also discussed his research projects and goals in general, and what makes his successful research group tick. The full interview can be found at ChemistryViews. Be sure to catch Olsen's Concept article, also in the Epigenetics special issue.

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    Medicinal Chemistry Is in Our Genes (pages 1915–1916)

    Dr. Saskia Neubacher and Dr. Scott D. Williams

    Article first published online: 28 AUG 2014 | DOI: 10.1002/cmdc.201402321

  2. The Importance of Hydration Thermodynamics in Fragment-to-Lead Optimization

    Dr. Osamu Ichihara, Yuzo Shimada and Daisuke Yoshidome

    Article first published online: 27 AUG 2014 | DOI: 10.1002/cmdc.201402207

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    Solving solvation: Using a computational approach, we investigated the effects of water molecules on the binding energetics of over 20 fragment hit/lead pairs taken from real drug discovery programs. The analysis reveals a distinct difference between the thermodynamic profile of the water molecules displaced by fragment hits and those displaced by the optimized leads.

  3. Biological Evaluation of Potent Triclosan-Derived Inhibitors of the Enoyl–Acyl Carrier Protein Reductase InhA in Drug-Sensitive and Drug-Resistant Strains of Mycobacterium tuberculosis

    Dr. Jozef Stec, Dr. Catherine Vilchèze, Dr. Shichun Lun, Dr. Alexander L. Perryman, Xin Wang, Prof. Joel S. Freundlich, Prof. William Bishai, Prof. William R. Jacobs Jr. and Prof. Alan P. Kozikowski

    Article first published online: 27 AUG 2014 | DOI: 10.1002/cmdc.201402255

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    Antimycobacterial activity was sought for novel triclosan (TRC) analogues obtained through structural modifications at positions 5 and 4′ of the diaryl ether scaffold. Among 27 analogues tested, several molecules were highly active against drug-susceptible and drug- resistant strains of M. tuberculosis, with the 4-(n-butyl)-1,2,3-triazolyl TRC derivative (3) being identified as one of the most potent TRC derivatives reported to date. Further biochemical investigations of the most promising compounds supported inhibition of InhA as the likely mechanism of action.

  4. 5-(Piperidin-4-yl)-3-Hydroxypyrazole: A Novel Scaffold for Probing the Orthosteric γ-Aminobutyric Acid Type A Receptor Binding Site

    Dr. Jacob Krall, Dr. Kenneth T. Kongstad, Birgitte Nielsen, Troels E. Sørensen, Dr. Thomas Balle, Dr. Anders A. Jensen and Dr. Bente Frølund

    Article first published online: 26 AUG 2014 | DOI: 10.1002/cmdc.201402248

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    Exploring hydrophobic cavities in the vicinity of the GABAAR binding site leads to novel antagonists. Increasing the hydrophobicity of the N1- or N2-substituents of a new GABAA receptor antagonist scaffold results in a similar SAR between the compound series. However, docking studies suggest different binding modes for the two series in the GABAA receptor binding site.

  5. Molecular Mechanism of Action of 2-Ferrocenyl-1,1-diphenylbut-1-ene on HL-60 Leukemia Cells

    Dr. Alane Cabral de Oliveira, Emanuella Gomes da Silva, Dr. Danilo Damasceno Rocha, Dr. Elizabeth A. Hillard, Dr. Pascal Pigeon, Prof. Gérard Jaouen, Felipe A. R. Rodrigues, Prof. Fabiane C. de Abreu, Dr. Fabrícia da Rocha Ferreira, Prof. Marilia O. F. Goulart and Prof. Letícia V. Costa-Lotufo

    Article first published online: 25 AUG 2014 | DOI: 10.1002/cmdc.201402219

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    Who is the ferrous one of all? 2-Ferrocenyl-1,1-diphenylbut-1-ene, a ferrocene–tamoxifen derivative, provokes DNA fragmentation and apoptosis in HL-60 cells, but is inactive against noncancerous cells. These results suggest that this ferrocene hybridization strategy may have utility in the future design of antineoplastic therapeutics.