Journal ArticleDOI
In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer's disease.
TLDR
The features obtained from the 2D-QSAR modeling suggest that the number of aromatic ethers, unsaturation content relative to the molecular size and molecular shape may be more specific for the inhibition of the AChE enzyme in comparison to the BuChE enzymes.About:
This article is published in Computational Biology and Chemistry.The article was published on 2020-08-05. It has received 23 citations till now. The article focuses on the topics: Docking (molecular) & Butyrylcholinesterase.read more
Citations
More filters
Journal ArticleDOI
Design, synthesis, and biological evaluation of novel (4-(1,2,4-oxadiazol-5-yl)phenyl)-2-aminoacetamide derivatives as multifunctional agents for the treatment of Alzheimer's disease
TL;DR: In this article , a series of (4,2,4-oxadiazol-5-yl)phenyl)-2-aminoacetamide derivatives were synthesized and evaluated as multifunctional ligands for the treatment of Alzheimer's disease.
Journal ArticleDOI
Design, synthesis, and biological evaluation of novel (4-(1,2,4-oxadiazol-5-yl)phenyl)-2-aminoacetamide derivatives as multifunctional agents for the treatment of Alzheimer's disease.
TL;DR: In this article, a series of (4,2,4-oxadiazol-5-yl)phenyl)-2-aminoacetamide derivatives were synthesized and evaluated as multifunctional ligands for the treatment of Alzheimer's disease.
Journal ArticleDOI
ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors
TL;DR: In this paper, a large-scale classification structure-activity relationship model was developed to predict cholinesterase inhibitory activities as well as revealing important substructures governing their activities.
Journal ArticleDOI
Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease
G. Dhamodharan,C. Gopi Mohan +1 more
TL;DR: In this paper, a multi-target directed ligand-based 2D-QSAR models were developed using different N-benzyl piperidine derivatives showing inhibitory activity toward acetylcholinesterase (AChE) and β-site amyloid precursor protein cleaving enzyme (BACE1).
References
More filters
Journal ArticleDOI
SCOP: a structural classification of proteins database for the investigation of sequences and structures.
TL;DR: This database provides a detailed and comprehensive description of the structural and evolutionary relationships of the proteins of known structure and provides for each entry links to co-ordinates, images of the structure, interactive viewers, sequence data and literature references.
Journal ArticleDOI
PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
TL;DR: PaDEL‐Descriptor is a software for calculating molecular descriptors and fingerprints, which currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptorors) and 10 types of fingerprints.
Journal ArticleDOI
Best Practices for QSAR Model Development, Validation, and Exploitation.
TL;DR: Most critical QSAR modeling routines that are regarded as best practices in the field are examined, including procedures used to validate models, both internally and externally, as well as the need to define model applicability domains that should be used when models are employed for the prediction of external compounds or compound libraries.
Journal ArticleDOI
Treatment of Alzheimer's disease; current status and new perspectives
TL;DR: Clinical features of the available cholinesterase inhibitors including their pharmacological properties, the evidence for switching from one agent to another, "head to head" studies, and the emerging evidence for the use of memantine in AD are reviewed.
Book
Molecular Descriptors for Chemoinformatics : Volume I : Alphabetical Listing / Volume II : Appendices, References
TL;DR: This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics.