3D QSAR (3 dimensional structure activity relationship) study of mutagen X

Abstract

Mutagen X (MX) exists in our drinking water as the bi-products of chlorine disinfection. Being one of the most potent mutagen, it attracted much attention from many researchers. MX and its analogs are tested and modeled by quantitative structure activity relationship (QSAR) methods. As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. We tried to collect all the data available from the literature. The quantitative structure-activity relationship of a set of 29 MX was analyzed using Molecular Field Analysis (MFA) and Receptor Surface Analysis (RSA). The best models gave q(2)= 0.918, r(2) = 0.949 for MFA and q(2) = 0.893, r(2) = 0.954 for RSA. The models indicate that an electronegative group at C6 position of the furanone ring increases mutagenicity.