Browsing Department of Chemistry by Author "Gartan, Parveen"

Now showing items 1-2 of 2

Advanced Free Energy Methods in Retrospective and Prospective Drug Design: Application to Serine Proteases

Gartan, Parveen (Doctoral thesis, 2024-12-13)

Beregninger av relativ fri bindingsenergi (eng. RBFE) har vokst frem som en foretrukket metode for å veilede kostbare og tidkrevende synteser og andre eksperimenter i legemiddelutvikling på grunn av metodens nærmest ...
Investigating Polypharmacology through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3

Gartan, Parveen; Khorsand, Fahimeh; Mizar, Pushpak; Vahokoski, Juha; Cervantes, Luis F.; Haug, Bengt Erik; Brenk, Ruth; Brooks, Charles L.; Reuter, Nathalie (Journal article; Peer reviewed, 2024)

Using a combination of multisite λ−dynamics (MSλD) together with in vitro IC50 assays, we evaluated the polypharmacological potential of a scaffold currently in clinical trials for inhibition of human neutrophil elastase ...