ISSN : 0970 - 020X, ONLINE ISSN : 2231-5039
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Abstract

S-NICS Investigation for Heterocyclic Anticancer Compounds

Nayer Mohammadian, Karim Zare and Majid Monajjemi

DOI : http://dx.doi.org/10.13005/ojc/330402


Abstract:

There are no works in theoretical of a statistical methodof NICS-nucleus independent chemical shift for study of heterocyclic rings, since the asymmetry15(η)and skew15(κ) parameter is fluctuated in small distance and are alternate in large distance in the center of heterocyclic rings.Through changing the asymmetriesamong 0 ≤η≤+1 skew15could be changed in the range of -1 ≤κ ≤+1 , and also the parameter κ will be zero when σ22 = σiso15.In position of axially-symmetric tensors, σ22 equals15 either σ11 or σ33, skewsare κ=±1. In this study, we have investigated the statistical methodsthrough nucleus-independent chemical shifts-SNICS calculations in view point of Bq motions in the center of sphere spaces of heterocyclic rings. In our previous work15, it has been exhibited that S-NICS method is an accurate method for estimation the amount of aromaticity in the non-benzene15 rings similar heterocyclic rings which are popular moleculesin organic chemical compounds as anti-cancer disease.Although NICS values for benzene and naphthalene and so on can be indicated as aromaticity criterion, for other molecules such as heterocyclic rings and their derivatives, S-NICS values are much more accurate compare to NICS index.

Keywords:

S-NICS; NICS; heterocyclic anticancer compounds

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