QSAR study on caffeine derivatives docked on poly(A)RNA polymerase protein Cid1

Abstract

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 Poly(A)RNA 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 Poly(A)RNA polymerase protein cid1. It was concluded that LD50 of the studied caffeines is not influenced by their binding to the target protein.