TITLE:
Physicochemical 2D-Qsar and 3D Molecular Docking Studies on N-Chlorosulfonyl Isocyanate Analogs as Sterol O-Acyl-Transferase-1 “Soat-1” Inhibitors
AUTHORS:
Khalid El Akri, Rokaya Mouhibi, Mohamed Zahouily, Naîma Hanafi, Moulay Abdellah Bahlaoui
KEYWORDS:
Sterol O-Acyl-Transferase-1; N-CSI Analogs; QSAR; MLR; ANN; 3D Molecular Docking
JOURNAL NAME:
Open Journal of Medicinal Chemistry,
Vol.3 No.4,
December
3,
2013
ABSTRACT: 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.