Development of Malarial Aspartic Protease Inhibitors
2016
Dace Rasiņa

Defending
22.12.2016. 14:00, RTU MLĶF, P. Valdena iela 3, 272.auditorija

Supervisor
Aigars Jirgensons

Reviewers
Raimonds Valters, Māra Plotniece, Edgars Sūna

NMR fragment screening provided 10 new structures of the potential plasmepsin II inhibitors. 2-Aminoquinazolin-4(3H)-one was selected for the futher optimization. Derivatives of 2-aminoquinazolin-4(3H)-one were synthesized using information from molecular modeling and SAR. Co-crystal of inhibitor with Plm II was obtained and the X-ray structure of the complex was solved, indicating that inhibitor binds to open flap enzyme conformation, and this provided directions for the further optimisation. Structure-activity relationships were explored for 3rd, 5th and 7th position substituents of 2-aminoquinazolin-4(3H)-one. Selective plasmepsin IV inhibitor was obtained. In conclusion, series of digestive plasmepsin inhibitors were developed where the best compounds show nanomolar inhibitory activity in enzymatic assays, around 1 uM inhibition activity in P. Falciparum growth test, low cytotoxicity and good selectivity against human aspartic protease – Cathepsin D. Obtained results indicate that 2-aminoquinazolin-4(3H)-one based plasmepsin inhibitors have high potential for the development of new anti-malarial drugs.


Keywords
malārija; plazmepsīni; 2-aminohinazolīn-4(3H)-oni; KMR fragmentu skrīnings

Rasiņa, Dace. Development of Malarial Aspartic Protease Inhibitors. PhD Thesis. Rīga: [RTU], 2016. 124 p.

Publication language
Latvian (lv)
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