Comparative QSAR studies with molecular negentropy, molecular connectivity, STIMS and TAU indices: Part I - Tadpole Narcosis of diverse functional acyclic compounds

Abstract

Comparative <i style="mso-bidi-font-style: normal">Q</i>uantitative <i style="mso-bidi-font-style:normal">S</i>tructure <i style="mso-bidi-font-style:normal">A</i>ctivity <i style="mso-bidi-font-style: normal">R</i>elationship (QSAR) studies on three different data sets of tadpole narcosis activity with molecular negentropy (<i>I</i>)<i>, </i>molecular connectivity (¹<img src='/image/spc_char/lembda.gif' border=0>^V), STIMS <i>(NI, NY </i>and <i>NX) </i>and TAU <i>(T, T_R, F,</i>

<i>B) </i>indices show that all of these are correlated to the activity nearly to the same extent and explain, the variance of the datasets better than the atopological parameter, vertex count <i>(N_v), </i>though only TAU and STIMS indices have diagnostic features. Stepwise linear regression analyses reveal the importance of shape <i>(B </i>or <i>NX </i>& <i>NY) </i>and size (Nv or NI ) parameters as the mechanistic interpreters of the activity. Further, significant contribution of functionality index (F) in regression analyses with two datasets provides a scope for re-evaluation of the nonspecific nature of tadpole narcosis.

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