Physicochemical 2D-Qsar and 3D Molecular Docking Studies on N-Chlorosulfonyl Isocyanate Analogs as Sterol O-Acyl-Transferase-1 “Soat-1” Inhibitors
Open Access
- 1 January 2013
- journal article
- Published by Scientific Research Publishing, Inc. in Open Journal of Medicinal Chemistry
- Vol. 03 (04), 100-120
- https://doi.org/10.4236/ojmc.2013.34013
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.Keywords
This publication has 19 references indexed in Scilit:
- In-silico characterization of ECE-1 inhibitorsComputers in Biology and Medicine, 2012
- Very-low-density lipoprotein mediates transcriptional regulation of aldosterone synthase in human adrenocortical cells through multiple signaling pathwaysCell and tissue research, 2012
- Sterol O-Acyltransferase 1 (SOAT1, ACAT) Is a Novel Target of Steroidogenic Factor-1 (SF-1, NR5A1, Ad4BP) in the Human AdrenalJournal of Clinical Endocrinology & Metabolism, 2011
- Docking and chemoinformatic screens for new ligands and targetsCurrent Opinion in Biotechnology, 2009
- Initial Reliability of The Standardized Orthopedic Assessment Tool (SOAT)Journal of Athletic Training, 2008
- Human ACAT-1 and ACAT-2 Inhibitory Activities of Pentacyclic Triterpenes from the Leaves of Lycopus lucidus TURCZ.Biological & Pharmaceutical Bulletin, 2006
- High Resolution Crystal Structures of Human Cytosolic Thiolase (CT): A Comparison of the Active Sites of Human CT, Bacterial Thiolase, and Bacterial KAS IJournal of Molecular Biology, 2005
- High performance computational chemistry: An overview of NWChem a distributed parallel applicationComputer Physics Communications, 2000
- Immunolocalization of Acyl-Coenzyme A:CholesterolO-Acyltransferase in MacrophagesOnline Journal of Public Health Informatics, 1998
- Statistics using neural networks: chance effectsJournal of Medicinal Chemistry, 1993