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Croatica Chemica Acta, Vol.89 No.1 June 2016. -

Caffeine is the most commonly ingested alkylxantine and is recognized as a psycho-stimulant. It improves some aspects of cognitive performance, however it reduces the cerebral blood flow both in animals and humans. In this paper a QSAR study on caffeine derivatives, docked on the PolyARNA polymerase protein cid1, is reported. A set of forty caffeine derivatives, downloaded from PubChem, was modeled, within the hypermolecule strategy; the predicted activity was LD50 and prediction was done on similarity clusters with the leaders chosen as the best docked ligands on the PolyARNA polymerase protein cid1. It was concluded that LD50 of the studied caffeines is not influenced by their binding to the target protein.

This work is licensed under a Creative Commons Attribution 4.0 International License.

caffeine; AUTODOCK Vina; binding affinity; docking; polyARNA polymerase protein cid1



Autor: Teodora E. Harsa - ; Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania Alexandra M. Ha

Fuente: http://hrcak.srce.hr/



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