Conformational Preference of Potassium Salts of N-Acylhydrazinecarbodithioates with Antifungal Activity. Combined Experimental and Theoretical Approach
Current Computer-Aided Drug Design, 10
Agata Siwek, Tomasz Plech, Nazar Trotsko, Urszula Kosikowska, Anna Malm, Katarzyna Dzitko and Piotr PanethAffiliation:
Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland.
AbstractIn 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.
Antifungal activity, conformational analysis, potassium N-acylhydrazinecarbodithioates, theoretical calculations.
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