MOLECULAR MODELLING IN THE RATIONAL DESIGN OF SOME ANTI-TUMOR AND ANTIFUNGAL AGENTS

TASK Quarterly

EDWARD BOROWSKI¹  JAN MAZERSKI¹ 

[1] Technical University of Gdansk, Faculty of Chemistry, Department of Pharmaceutical Technology and Biochemistry;

关键词: molecular modelling;    molecular mechanics;    molecular dynamics;    semi-empirical methods;    antifungal agents;    anti-tumor agents;   

DOI  :  

来源: DOAJ

【 摘 要 】

In this paper we present our approaches and results concerning application of molecular modelling techniques in the design of new chemotherapeutic agents for the control of eukariotic systems, comprising compounds for the treatment of systemic fungal infections and tumor deseases. In the case of anti-tumor agents we focused our attention on molecular properties of natural and synthetic anthraquinones. In the area of antifungal compounds we adopted two approaches. In one of them we examine molecular nature of undesirable properties of polyene macrolide antifungal antibiotic — amphotericin B using molecular modelling techniques. Another approach was aimed at the development of selective inactivator of glucosamine synthase, a novel target for antifungal compounds. In this problem we have used computational chemistry methods to identify structural features responsible for the selective inactivation of the target enzyme.

【 授权许可】

Unknown