ArticleBioMed research international2014
Dual binding site and selective acetylcholinesterase inhibitors derived from integrated pharmacophore models and sequential virtual screening.
Article in BioMed research international, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 44 citations in OpenAlex.
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- Acetylcholinesterase as a Multifunctional Target in Amyloid-Driven Neurodegeneration: From Dual-Site Inhibitors to Anti-Agregation Strategies.International journal of molecular sciences · 2025Review
- Structure-activity relationship of pharmacophores and toxicophores: the need for clinical strategy.Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences · 2024Review
- Development of Potential Multi-Target Inhibitors for Human Cholinesterases and Beta-Secretase 1: A Computational Approach.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Synthesis, Biological Evaluation and Machine Learning Prediction Model for FluorinatedPharmaceuticals (Basel, Switzerland) · 2022Article
- ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors.Molecular diversity · 2022Article
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- In Vitro Enzymatic and Kinetic Studies, and In Silico Drug-Receptor Interactions, and Drug-Like Profiling of the 5-Styrylbenzamide Derivatives as Potential Cholinesterase and β-Secretase Inhibitors with Antioxidant Properties.Antioxidants (Basel, Switzerland) · 2021Article
- Exploring Biological Activity of 4-Oxo-4Biomolecules · 2019Article
- In Vitro Evaluation and Docking Studies of 5-oxo-5International journal of molecular sciences · 2019Article
- Rational design, cognition and neuropathology evaluation of QTC-4-MeOBnE in a streptozotocin-induced mouse model of sporadic Alzheimer's disease.Scientific reports · 2019Article
- Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics.Journal of molecular modeling · 2018Article
- Virtual Screening and Statistical Analysis in the Design of New Caffeine Analogues Molecules with Potential Epithelial Anticancer Activity.Current pharmaceutical design · 2018Article
- Metformin and Its Sulfenamide Prodrugs Inhibit Human Cholinesterase Activity.Oxidative medicine and cellular longevity · 2017Article
- Synthesis of 9-Aminoacridine Derivatives as Anti-Alzheimer Agents.American journal of Alzheimer's disease and other dementias · 2016Article
- Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking.PeerJ · 2016Article
- Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors.International journal of molecular sciences · 2015Article
Corrections and comments
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Authors and funding
2 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this study, we have employed in silico methodology combining double pharmacophore based screening, molecular docking, and ADME/T filtering to identify dual binding site acetylcholinesterase inhibitors that can preferentially inhibit acetylcholinesterase and simultaneously inhibit the butyrylcholinesterase also but in the lesser extent than acetylcholinesterase. 3D-pharmacophore models of AChE and BuChE enzyme inhibitors have been developed from xanthostigmine derivatives through HypoGen and validated using test set, Fischer's randomization technique. The best acetylcholinesterase and butyrylcholinesterase inhibitors pharmacophore hypotheses Hypo1_A and Hypo1_B, with high correlation coefficient of 0.96 and 0.94, respectively, were used as 3D query for screening the Zinc database. The screened hits were then subjected to the ADME/T and molecular docking study to prioritise the compounds. Finally, 18 compounds were identified as potential leads against AChE enzyme, showing good predicted activities and promising ADME/T properties.
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