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Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity
Laboratory of Applied Chemistry, Guelma University, BP: 401, 24000, Guelma, Algeria
* Author to whom correspondence should be addressed.
Received: 25 March 2004 / Accepted: 21 July 2004 / Published: 30 September 2004
Abstract: The lowest-energy conformations of four 2-chloroethylnitrososulfamides were determined using the MM+ molecular mechanics method as implemented in Hyperchem 6.0. Some of the calculated structural parameters, angles and bonds lengths were compared with the crystal structure data of N-nitroso-N-(2-chloroethyl)-N’-sulfamoyl- proline. Using MM+, AM1 and PM3 the anti conformation was predicted to be more stable than the syn conformation in each of these compounds. With these methods we found that the relative energy of the transition state (TS) was considerably higher, but with the ab initio method using RHF with minimal basic function STO-3G we found that the syn conformation is predicted to be slightly more stable. The determination of some atomic charges of a selection of atoms on the syn, anti and TS structures of the various compounds provided some details about the nature of the transition state.
Keywords: Nitrososulfamides; Molecular modelling; syn conformation; anti conformation; Transition state.
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MDPI and ACS Style
Djameleddine, K.; Soumeya, S.; Fatiha, M. Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity. Molecules 2004, 9, 883-893.
Djameleddine K, Soumeya S, Fatiha M. Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity. Molecules. 2004; 9(10):883-893.
Djameleddine, Khatmi; Soumeya, Seridi; Fatiha, Madi. 2004. "Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity." Molecules 9, no. 10: 883-893.