Benzo receptor model

Zampieri D, Mamolo MG, Laurini E et al (2009) Synthesis, biological evaluation, and three-dimensional in siUco pharmacophore model for sigma(l) receptor ligands based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives. J Med Chem 52 5380-5393... 

Various conceptual DFT-based reactivity indices in association with some new parameters are successfully employed in the development of stronger QSAR/QSTR models [332]. Deeper correlations of the toxicity of different classes of organic compounds like chlorinated benzenes [333], polychlorinated biphenyls [312, 334—336], and benzidine [337] at DFT level of theory are reported. The toxicity of the polychlorinated biphenyls as well as benzidine is itrfluenced by its electron affinity and planarity. The interactions of the chlorinated benzo-derivatives and benzidine with other biomolecules like nucleic acid/base pairs or aryl hydrocarbon hydroxylase (AHH) receptors are primarily of charge-transfer type, which can be quantitatively assessed from Parr to Pearson formula [254] and can be given as... 

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