D. van den Berg et al. / Bioorg. Med. Chem. 15 (2007) 3692–3702
3701
where the correlation coefficient (R2 value) of the replot
of the slopes versus the inhibitor concentrations was at
least 0.98.
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4.7. SAR study
The values of the substituent descriptors rp, F, p, and Es
were obtained from Hansch and Leo27, while those for
the van der Waals volume (Vw) were obtained from
compilations by Van de Waterbeemb and Testa.28 Lin-
ear regression analysis of the logKi values as a function
of the substituent descriptor values was carried out with
Statistica software package (StatSoft Inc.). In order to
estimate the significance of the regression equations
the F statistic was employed. An F value higher than
the critical F value was judged to be significant and crit-
ical F values were calculated as described recently.29 The
critical F value (Fmax) for 95% significance for models
constructed from seven logKi values (Table 3) and which
contains one parameter (out of a possible five: Vw, Es, p,
rp, F) was calculated to be 25.32.
22. Ceccarelli, S.; D’Alessandro, A.; Magnante, F.; Scuri, R.;
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Acknowledgments
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Chem. USSR (Engl. Transl.) 1962, 32, 2585.
24. Dubey, P. K.; Kumar, R.; Chameron, T. S.; Grosssert,
J. S.; Hooper, D. L. Indian J. Chem., Sect B 1999, 38,
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We are grateful to Jan du Preez and the staff of the
Analytical Technology Laboratory, North-West
University, for their support. The NMR and MS spectra
´
were recorded by Andre Joubert, Johan Jordaan, and
25. Ramaiah, K.; Dubey, P. K.; Eswara, R. D.; Ramanatham,
J.; Ramesh, K.; Grossert, J. S.; Hooper, D. L. Indian
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Igarashi, K.; Castagnoli, N., Jr. J. Pharmacol. Exp. Ther.
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Louis Fourie of the SASOL Centre for Chemistry,
North-West University. This work was supported by
grants from the National Research Foundation and
the Medical Research Council, South Africa.
27. Hansch, C.; Leo, A. Exploring QSAR. Fundamentals and
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