Current Computer Aided-Drug Design

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

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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 and Piotr Paneth

Affiliation: Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland.

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

Abstract:

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.

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Article Details

VOLUME: 10
ISSUE: 3
Page: [205 - 216]
Pages: 12
DOI: 10.2174/1573409910666140521152701