Abstract
Density Functional reactivity indices based QSAR study of 49 phenol derivatives is presented in this paper. Two different models to describe the anti leukaemia activity of phenols have been made. First QSAR model includes molecular properties like molecular weight (Mw), hardness (η), chemical potential (μ), total energy, and electrophilicity index (ω). Various regression models have been made and regression quality indicates that these descriptors provides valuable information and have significant role in assessment of activity of phenols. Klopman gave first quantum chemical treatment to describe the reactivity of a chemical system in terms of acidic softness En and basic softness Em at atomic level. In this paper we have derived the partial electrophilicity by the multiplication of global electrophilicity index (given by Parr etal) and the acidic softness En (given by Klopman). This total electrophilicity index has been used as descriptors along with the other atomic properties like highest negative charge (Qmin) etc in second QSAR model. This model also provides good results. The DFT calculations have been performed by using B88-PW91 GGA energy functional with the DZVP basis set on Cache pro software and the regression models have been made on project leader software associated with CAChe. These DFT models have high predictive power and have sufficient reliability to describe the Anti leukaemia activity of phenols which is clear from its correlation coefficient r2 and cross validation coefficient rcv2.
Highlights
THEORYThe synthesis of novel pharmacologically active molecules with reduced toxicity is of prime interest
In accordance with the earlier work of Iczkowski and Margrave[16], it should be remarked that when assuming a quadratic relationship between E and N and in a finite difference approximation equation-1 may be rewritten as Quantitative structure–activity relationship (QSAR)
Since The Local acidic softness En is a measure of electron accepting tendency while the electrophilicity index (ω) of a molecule has been introduced by Parr et al On the basis of these two important values we may derived a new parameter the partial electrophilicity by multiplying local acidic softness En and elecrtophilicity index (w) as ωp
Summary
The synthesis of novel pharmacologically active molecules with reduced toxicity is of prime interest. Since The Local acidic softness En is a measure of electron accepting tendency while the electrophilicity index (ω) of a molecule has been introduced by Parr et al On the basis of these two important values we may derived a new parameter the partial electrophilicity ( ωp ) by multiplying local acidic softness En and elecrtophilicity index (w) as ωp. This new parameter has been tested as descriptor in QSAR study
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