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Molecules 2004, 9(10), 883-893; doi:10.3390/91000883

Theoretical Study of Some Nitrososulfamide Compounds with Antitumor Activity

Laboratory of Applied Chemistry, Guelma University, BP: 401, 24000, Guelma, Algeria
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Received: 25 March 2004 / Accepted: 21 July 2004 / Published: 30 September 2004
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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. Nitrososulfamides; Molecular modelling; syn conformation; anti conformation; Transition state.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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