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Pharmacophore models to predict oxime antidote interactions with specific cell targets (CROSBI ID 684360)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | domaća recenzija

Maraković, Nikola ; Katalinić, Maja Pharmacophore models to predict oxime antidote interactions with specific cell targets // Book of Abstract of the Congress of the Croatian Society of Biochemistry and Molecular Biology "Crossroads in Life Sciences", HDBMB2019 / Katalnić, Maja ; Dulić, Morana ; Stuparević, Igor (ur.). 2019. str. 100-100

Podaci o odgovornosti

Maraković, Nikola ; Katalinić, Maja

engleski

Pharmacophore models to predict oxime antidote interactions with specific cell targets

To identify specific cell targets that interfere with the antidotal activity of different series of oxime reactivators of organophosphorus-inhibited acetylcholinesterase including quinuclidinium oximes, imidazolium oximes, bispiridinium oximes, and 3-hydroxy-2- pirisdiniumaldoximes, we generated a pharmacophore model for each series. More precisely, using the 3D QSAR Pharmacophore Generation protocol as implemented in the Biovia Discovery Studio Client software package, we modeled a pharmacophore model from a set of molecules from a given series together with known activity values. For activity values, we used the IC50 values of the tested compound against all of the following cell lines: SH-SY5Y, HepG2, HK-2, and Myoblasts. A test set from each series was chosen to cover activity values that spanned at least 3 orders of magnitude. With the generated pharmacophore model, we ran the Search 3D Database protocol which uses Catalyst to identify ligands that map to a generated pharmacophore from the database carrying information about associated cell targets and mechanisms of action responsible for the observed biological phenotype. The highest scored ligands that best fit a pharmacophore were closely inspected for their cell targets. The provided information will subsequently be used to narrow down the choice of possible cell targets of the tested oxime reactivators and experimental methods used to ascertain the assumed interaction. Acknowledgment: This work was supported in part by the Croatian Science Foundation under the project UIP-2017-05-7260.

oximes ; computational chemistry, modelling, targets

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Podaci o prilogu

100-100.

2019.

objavljeno

Podaci o matičnoj publikaciji

Book of Abstract of the Congress of the Croatian Society of Biochemistry and Molecular Biology "Crossroads in Life Sciences", HDBMB2019

Katalnić, Maja ; Dulić, Morana ; Stuparević, Igor

978-953-95551-7-5

Podaci o skupu

Congress of the Croatian Society of Biochemistry and Molecular Biology "Crossroads in Life Sciences" (HDBMB2019)

poster

25.09.2019-28.09.2019

Lovran, Hrvatska

Povezanost rada

Biologija, Kemija