Analysis of structure-activity relationships

for a serie of ACAT inhibitors derived from N-chlorosulfonyl isocyanate

M. Zahouily1*, N. Hanafi1,2, B. Bahlaouane1, A. Rayadh1, S. Sebti2

1Laboratoire de Catalyse, Synthèse et Environnement, UFR Chimie Appliquée, Département de Chimie,

Faculté des Sciences et Techniques, B.P. 146, Mohammadia 20650, Maroc

2Laboratoire de Chimie Organique Appliquée (LCOA), Faculté des Sciences Ben M'Sik,

Université Hassan II- Mohammadia, B. P. 7955 Sidi Othmane Casablanca, Maroc

*Corresponding author. E-mail : m.zahouily@univh2m.ac.ma

Received : 11 November 2003; revised version accepted :17 January 2004

Abstract

A quantitative Structure-Activity study is performed on several series of compounds derived from N-chlorosulfonyl isocyanate to develop models that their structures to IC50 activity for inhibition of acyl-CaA:cholesterol O-acyltransferase (ACAT). The values of log IC50 of the studied compounds were well correlated with the descriptors encoding the chemical structures. Considering the pertinent descriptors, a correlation coefficient of 0.9592 (s = 0.2334, n = 59) was obtained for the MLR model.

Keywords: MLR; QSAR; N-Chlorosulfonyl isocyanate; Cholesterol; IC50 activity; Descriptors.

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