Property/activity relationships and drug likeness for pyrimidine derivatives as serine/threonine protein Kinase B inhibitors

S. Khamouli , S. Belaidi , Z. Almi , S. Medjahed , H. Belaidi (1)

1 ISCR - Institut des Sciences Chimiques de Rennes

The equilibrium geometry and electronic structures of the pyrimidine, were determined and analyzed with ab initio/HF, and DFT method. In the present work, the calculated values, namely net charges, MESP contours/surfaces has also been drawn to explain the electronic activity of Pyrimidine. QSAR properties, Lipinski's parameters, Lipophilic Efficiency (LipE), are reported and discussed to understand the biological activity of the Pyrimidine Derivatives. © 2017 American Scientific Publishers.

Mots clés: Ab Initio; DFT; MESP; PknB; Pyrimidine; QSAR Properties

Domaines: Chimie

S. Khamouli, S. Belaidi, Z. Almi, S. Medjahed, H. Belaidi. Property/activity relationships and drug likeness for pyrimidine derivatives as serine/threonine protein Kinase B inhibitors. Journal of Bionanoscience, 2017, 11 (4), pp.301--309. ⟨10.1166/jbns.2017.1445⟩. ⟨hal-01581216⟩