Physicochemical 2D-Qsar and 3D Molecular Docking Studies on N-Chlorosulfonyl Isocyanate Analogs as Sterol O-Acyl-Transferase-1 “Soat-1” Inhibitors

DOI: 10.4236/ojmc.2013.34013   PDF   HTML     4,102 Downloads   6,588 Views   Citations


A series of N-carbonyl-functionalized ureas, carbamates and thiocarbamates derivatives (or N-Chloro sulfonyl isocyanate
“N-CSI”) were involved in linear and nonlinear physicochemical quantitative structure-activity relationship
“QSAR” analysis to find out the structural keys to control the inhibition against Sterol O-Acyl-Transferase-1 “SOAT-1”.
The results indicate the important effects of geometrical and chemical descriptors on the inhibitory activity of SOAT-1.
The molecules were also screened for three-dimensional molecular docking on the crystal structure of ACAT-1 (1WL5
for ACAT-1, PDB). A comparison between 2D-QSAR and 3D molecular docking studies shows that the latter confirm
the first results and represent a good prediction of the chemical and physical nature of interactions between our drug
molecules and enzyme SOAT-1.

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K. Akri, R. Mouhibi, M. Zahouily, N. Hanafi and M. Bahlaoui, "Physicochemical 2D-Qsar and 3D Molecular Docking Studies on N-Chlorosulfonyl Isocyanate Analogs as Sterol O-Acyl-Transferase-1 “Soat-1” Inhibitors," Open Journal of Medicinal Chemistry, Vol. 3 No. 4, 2013, pp. 100-120. doi: 10.4236/ojmc.2013.34013.

Conflicts of Interest

The authors declare no conflicts of interest.


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