Statistical molecular design, QSAR modeling, and scaffold hopping – Development of type III secretion inhibitors in Gram negative bacteria
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Type III secretion is a virulence system utilized by several clinically important Gram-negative pathogens. Computational methods have been used to develop two classes of type III secretion inhibitors, the salicylidene acylhydrazides and the acetylated salicylanilides. For these classes of compounds, quantitative structure-activity relationship models have been constructed with data from focused libraries obtained by statistical molecular design. The models have been validated and shown to provide useful predictions of untested compounds belonging to these classes. Scaffold hopping of the salicylidene acylhydrazides have resulted in a number of synthetic targets that might mimic the scaffold of the compounds. The synthesis of two libraries of analogs to two of these scaffolds and the biological evaluation of them is presented.
Place, publisher, year, edition, pages
Umeå: VMC-KBC , 2010. , 65 p.
Statistical molecular design, QSAR, synthesis, type III secretion, virulence, scaffold hopping
Research subject läkemedelskemi
IdentifiersURN: urn:nbn:se:umu:diva-32506ISBN: 978-91-7264-976-7OAI: oai:DiVA.org:umu-32506DiVA: diva2:303829
2010-04-16, KB3B1, Umeå Universitet, kemiska Institutionen, Linaeus v., KBC, 10:00 (Swedish)
Nordén, Bo, docent
Elofsson, Mikael, professor
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