Pharmacophores modeling in terms of prediction of theoretical physico-chemical properties and verification by experimental correlations of novel coumarin derivatives produced via Betti's protocol.

A general, simple and straight forward approach to new substituted coumarin derivatives via Betti's condensation reaction of aromatic aldehydes, coumarin and ammonia precursors has been demonstrated successfully under mild reaction conditions. All the synthesized molecules were characterized on the basis of IR, (1)H NMR, (13)C NMR, Mass spectrometry and Elemental data. We have reported the design and calculated molecular properties of some coumarin derivatives on the basis of hypothetical antibacterial pharmacophores, structures which were designed to interact with both of gram positive and gram negative bacteria. A correlation of structure and activities relationship of these compounds with respect to molecular modeling, Lipinski rule of five, drug likeness, toxicity profiles and other physico-chemical properties of drugs are described and verified experimentally. 2010 Elsevier Masson SAS. All rights reserved.