查看文章

The objective of this work was the molecular modelling by bio-isostery of 2-chloroethylnitrosoureas CENU into 2-chloroethylnitrososulfamides CENS derived from Carmustine. We evaluated the pharmacodynamic profile of the new chemical class by studying molecular docking using innovative software. Good molecular docking scores were obtained through Auto-dock vina of the PyRx 0.8 software, the energy of the complexes formed (Target-Ligand) during the interaction varies from - 5,400 to -5,700 Kcal/mol, the total average between the 45 conformers is −5,213 Kcal/mol. The results were validated by Auto-dock vina 1.5.6 in collaboration with the Molecular Chemistry and Natural Substances Laboratory at the Meknes Faculty of Science - Morocco, a range of -4,900 to -5,100 Kcal/mol was noted for CENS complexes derived from Carmustine with the 2DND target, reflecting a better CENS chemical affinity to the …