NDLI: The 3D-QSAR study of 110 diverse, dual binding, acetylcholinesterase inhibitors based on alignment independent descriptors (GRIND-2). The effects of conformation on predictive power and interpretability of the models.

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The 3D-QSAR study of 110 diverse, dual binding, acetylcholinesterase inhibitors based on alignment independent descriptors (GRIND-2). The effects of conformation on predictive power and interpretability of the models.

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The 3D-QSAR study of 110 diverse, dual binding, acetylcholinesterase inhibitors based on alignment independent descriptors (GRIND-2). The effects of conformation on predictive power and interpretability of the models.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Vitorovic-Todorovic, Maja D. Cvijetic, Ilija N. Juranic, Ivan O. Drakulic, Branko J.
Description	Author Affiliation: Vitorovic-Todorovic MD ( Military-Technical Institute, Ratka Resanovica 1, Belgrade, Serbia. mvitod@chem.bg.ac.rs)
Abstract	The 3D-QSAR analysis based on alignment independent descriptors (GRIND-2) was performed on the set of 110 structurally diverse, dual binding AChE reversible inhibitors. Three separate models were built, based on different conformations, generated following next criteria: (i) minimum energy conformations, (ii) conformation most similar to the co-crystalized ligand conformation, and (iii) docked conformation. We found that regardless on conformation used, all the three models had good statistic and predictivity. The models revealed the importance of protonated pyridine nitrogen of tacrine moiety for anti AChE activity, and recognized HBA and HBD interactions as highly important for the potency. This was revealed by the variables associated with protonated pyridinium nitrogen, and the two amino groups of the linker. MIFs calculated with the N1 (pyridinium nitrogen) and the DRY GRID probes in the AChE active site enabled us to establish the relationship between amino acid residues within AChE active site and the variables having high impact on models. External predictive power of the models was tested on the set of 40 AChE reversible inhibitors, most of them structurally different from the training set. Some of those compounds were tested on the different enzyme source. We found that external predictivity was highly sensitive on conformations used. Model based on docked conformations had superior predictive ability, emphasizing the need for the employment of conformations built by taking into account geometrical restrictions of AChE active site gorge.
File Format	HTM / HTML
ISSN	10933263
Volume Number	38
e-ISSN	18734243
Journal	Journal of Molecular Graphics and Modelling
Language	English
Publisher	Elsevier
Publisher Date	2012-09-01
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Molecular Biology Acetylcholinesterase Chemistry Cholinesterase Inhibitors Molecular Docking Simulation Protons Small Molecule Libraries Animals Binding Sites Electrophorus Humans Hydrogen Bonding Kinetics Molecular Dynamics Simulation Nitrogen Predictive Value Of Tests Protein Binding Protein Interaction Domains And Motifs Protein Structure, Secondary Quantitative Structure-activity Relationship Species Specificity Tacrine Thermodynamics Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Computer Graphics and Computer-Aided Design Spectroscopy Materials Chemistry Physical and Theoretical Chemistry

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