Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Conformational Preference of Potassium Salts of N-Acylhydrazinecarbodithioates with Antifungal Activity. Combined Experimental and Theoretical Approach

Author(s): Agata Siwek, Tomasz Plech, Nazar Trotsko, Urszula Kosikowska, Anna Malm, Katarzyna Dzitko, Piotr Paneth.


In vitro antifungal potency of a set of potassium N-acylhydrazinecarbodithioates was tested. Some of the studied salts displayed significant antifungal activity against Candida spp. at non-toxic concentration indicating a high selectivity of their anticandidal activity. In further study, on the example of conformational analysis, we have tested several force fields and semiempirical parametrizations in order to identify those that could be effectively used for modeling of this class of compounds.

Keywords: Antifungal activity, conformational analysis, potassium N-acylhydrazinecarbodithioates, theoretical calculations.

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Article Details

Year: 2014
Page: [205 - 216]
Pages: 12
DOI: 10.2174/1573409910666140521152701
Price: $58