Abstract
Electronic properties of chlorofuranones including MX, one of the strongest bacterial mutagens, were studied using the semi-empirical AM1 method to elucidate the key features related to the high mutagenic activity of MX. The electronic structures of MX and guanine (the target base of the Salmonella typhimurium TA100 tester strain) are rationalized with the frontier electron theory. Hydrophobic properties of the MX family are examined. Based on these results and our previous QSAR model a possible mechanism for the MX-DNA interaction is proposed.
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