Comparative molecular modelling of biologically active sterols

Mariusz Baran; Jan Mazerski

doi:10.1016/j.molstruc.2014.12.066

Comparative molecular modelling of biologically active sterols

Abstract

Membrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction of amphotericin B with ergosterol as compared with cholesterol. The compounds studied were chosen on the basis of structural features characteristic for cholesterol and ergosterol and on available experimental data on the ability to form complexes with the antibiotic. Statistical analysis of the data obtained has been performed. The results show similarity of the conformational spaces occupied by all the sterols tested. This suggests that the conformational differences of sterol molecules are not the major feature responsible for the differential sterol – drug affinity.

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Authors (2)

Mariusz Baran
- Medical University of Gdańsk Intrafaculty College of Medical Informatics and Biostatistics
Jan Mazerski prof. dr hab. inż.

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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: JOURNAL OF MOLECULAR STRUCTURE no. 1085, pages 173 - 177,
ISSN: 0022-2860
Language:: English
Publication year:: 2015
Bibliographic description:: Baran M., Mazerski J.: Comparative molecular modelling of biologically active sterols// JOURNAL OF MOLECULAR STRUCTURE. -Vol. 1085, (2015), s.173-177
DOI:: Digital Object Identifier (open in new tab) 10.1016/j.molstruc.2014.12.066
Verified by:: Gdańsk University of Technology