Formation enthalpy and number of conformers as suitable QSAR descriptors: a quantum chemical study involving nitrogen mustards

Abstract In the present work, a quantum chemical study (Semi-empirical,PM6 method) is performed using nitrogen mustards (HN1, HN2 and HN3)  as subjects in order to demonstrate that there is a close relationship between pharmacological activity and parameters such as formation enthalpy and number of conformers, which could, consequently, be employed as reliable QSAR descriptors. To the studied nitrogen mustards, a very simple equation relating log P, ΔHof and the number of conformers (Nc) was found: log P = [(log -ΔHof + logNc)/2]-0.28.

[Full Text: PDF]

Updated: May 7, 2017 — 3:27 pm