dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors

Therapeutic strategies for Alzheimer’s disease (AD) often involve inhibiting acetylcholinesterase (AChE), underscoring the need for novel inhibitors with high selectivity and minimal side effects. A detailed analysis of the protein-ligand pharmacophore dynamics can facilitate this. In this study, we...

Full description

Saved in:

Bibliographic Details
Main Authors:	Yasser Hayek-Orduz, Dorian Armando Acevedo-Castro, Juan Sebastián Saldarriaga Escobar, Brandon Eli Ortiz-Domínguez, María Francisca Villegas-Torres, Paola A. Caicedo, Álvaro Barrera-Ocampo, Natalie Cortes, Edison H. Osorio, Andrés Fernando González Barrios
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2025-02-01
Series:	Frontiers in Chemistry
Subjects:	docking MD simulations pharmacophore acetylcholinesterase machine learning
Online Access:	https://www.frontiersin.org/articles/10.3389/fchem.2025.1479763/full
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Cheminformatics approaches to predict the bioactivity and to discover the pharmacophoric traits crucial to block NF-κB
by: Rahul D. Jawarkar, et al.
Published: (2024-12-01)

Pharmacophore screening, molecular docking, and MD simulations for identification of VEGFR-2 and c-Met potential dual inhibitors
by: Junmin Dong, et al.
Published: (2025-03-01)

Identification of a novel and high affinity MIF inhibitor via structure-based pharmacophore modelling, molecular docking, molecular dynamics simulations, and biological evaluation
by: Shang Zhu, et al.
Published: (2025-12-01)

Anti-diabetic Activity of Phloretin Against Maltase-glucoamylase Using Docking, Pharmacokinetics and Pharmacophore Studies
by: Miah Roney, et al.
Published: (2023-10-01)

Thiamine and Thiamine Pyrophosphate as Non-Competitive Inhibitors of Acetylcholinesterase—Experimental and Theoretical Investigations
by: Łukasz Szeleszczuk, et al.
Published: (2025-01-01)

Identification of pharmacophore synergism for optimization of estrogen receptor beta binders for hormone dependent forms of breast cancer
by: Rania A. Hussien, et al.
Published: (2025-06-01)

Structure- and Ligand-Based Virtual Screening for Identification of Novel TRPV4 Antagonists
by: Atefeh Saadabadi, et al.
Published: (2024-12-01)

Assessment of Potential Acetylcholinesterase Inhibitors: An In Silico Study
by: Nathaniel Ohiemi Amedu, et al.
Published: (2024-08-01)

Pharmacophore mapping of Angiotensin Converting Enzymes (ACEs): Insight to Binding Site of ACE1 and ACE2
by: Navista Sri Octa Ujiantari, et al.
Published: (2024-10-01)

Analysis of original bis-arylazaazkanes derivatives compliance with the calculated pharmacophoric models of biaromatic ligands of cardioprotective drugs biotargets
by: G. V. Mokrov, et al.
Published: (2024-06-01)

Virtual screening of bioactive compounds from the lamiaceae family as acetylcholinesterase inhibitors for alzheimer’s disease
by: Harry Noviardi, et al.
Published: (2025-07-01)

Characterization, effect of metal ions and organophosphates on the brain acetylcholinesterase of Nile Tilapia (Oreochromis niloticus) in vitro
by: ALLYSSON K. DE CARVALHO SILVA, et al.
Published: (2025-03-01)

Use of connectivity index and simple topological parameters for estimating the inhibition potency of acetylcholinesterase
by: Ante Miličević, et al.
Published: (2022-04-01)

Discovery of novel potential small-molecule inhibitors of MMP-9 based on a pharmacophore virtual screening strategy
by: Yi Wang, et al.
Published: (2025-05-01)

Plant extracts and phytochemicals targeting Alzheimer’s through acetylcholinesterase inhibition
by: Deepa A V, et al.
Published: (2025-06-01)

Methamphetamine exposure during gestation and lactation periods impairs the learning and memory of offspring mice, which is reversed by melatonin: the role of oxidative stress and acetylcholinesterase
by: Fatemeh Ghorbani, et al.
Published: (2025-03-01)

Pharmacophore-based approach for the identification of prospective UDP-2,3-diacylglucosamine hydrolase (LpxH) inhibitor from natural product database against Salmonella Typhi
by: Divyapriya Karthikeyan, et al.
Published: (2025-06-01)

Conjugation of Triterpenic Acids with 3-Aminoquinuclidine Moiety: An Approach to Acetylcholinesterase Mixed or Uncompetitive Type Inhibitors
by: Anastasiya V. Petrova, et al.
Published: (2024-12-01)

Isolation of Pleurotus florida derived acetylcholinesterase inhibitor for the treatment of cognitive dysfunction in mice
by: Kudrat Randhawa, et al.
Published: (2021-07-01)

Synthesis, docking, pharmacokinetic prediction, and acetylcholinesterase inhibitory evaluation of N-(2-(piperidine-1-yl)ethyl)benzamide derivatives as potential anti-Alzheimer agents
by: Ahmad Mohammadi-Farani, et al.
Published: (2024-12-01)

Hybrid pharmacophore-based design of novel 5-lipoxygenase inhibitors: Molecular docking and dynamics simulation studies
by: Jia Chern Pang, et al.
Published: (2025-06-01)

Hybrids of Methylxanthines and Azoderivatives as Acetylcholinesterase Inhibitors: Structure–Activity Relationship Analysis
by: Brunella Biscussi, et al.
Published: (2024-11-01)

Etonogestrel and Alzheimer's: A multi-scale computational approach to acetylcholinesterase inhibition
by: Kunal Bhattacharya, et al.
Published: (2025-07-01)

The relationship between deltamethrin-induced behavioral changes and acetylcholinesterase activity in zebrafish embryos or larvae based on transcriptome
by: Chunyu Liu, et al.
Published: (2025-01-01)

In-Silico discovery of novel cephalosporin antibiotic conformers via ligand-based pharmacophore modelling and de novo molecular design
by: Rayhan Chowdhury, et al.
Published: (2025-09-01)

Amperometric acetylcholinesterase biosensor for physostigmine determination
by: R.R. Davletshina, et al.
Published: (2018-03-01)

The Relationship Between Acetylcholinesterase, Neurotransmitter Levels, Calcium, Vitamin D3, and Trace Minerals in Autism Spectrum Disorder
by: Ako Saber Kaky, et al.
Published: (2025-03-01)

Molecular Docking and Pharmacophore Analysis of Compounds from Ginger (Zingiber officinale) as Inhibitor for Dengue DEN2 NS2B/NS3 Serine Protease
by: Neni Frimayanti, et al.
Published: (2023-09-01)

High-level expression and purification of Plutella xylostella acetylcholinesterase in Pichia pastoris and its potential application
by: Niu LIU, et al.
Published: (2017-06-01)

Phytochemical Investigation of <i>Chamaemelum nobile</i> L. and Evaluation of Acetylcholinesterase and Tyrosinase Inhibitory Activity
by: Luciana Maria Polcaro, et al.
Published: (2025-02-01)

In silico investigation of acetylcholinesterase-insecticide interactions in Anopheles stephensi and Anopheles culicifacies using molecular docking
by: Harish Chandra Sha, et al.
Published: (2025-01-01)

Identification of novel potential benzimidazole derivatives by pharmacophore generation, 3D-QSAR, virtual screening, molecular docking and ADME/ TOX analysis against breast cancer as targeted estrogen alpha receptor
by: Aastha Sharma, et al.
Published: (2025-04-01)

Discovery of selective ACAT2 antagonist via a combination strategy based on deep docking, pharmacophore modelling, and molecular dynamics simulation
by: Yanfeng Liu, et al.
Published: (2024-12-01)

Virulence Factor of Porphyromonas gingivalis Disrupts Intestinal Oxidative Status and Acetylcholinesterase Activity in Rotenone-Exposed Zebrafish
by: Kemal Naci Kose, et al.
Published: (2024-12-01)

Evaluating Blood–Brain Barrier Permeability, Cytotoxicity, and Activity of Potential Acetylcholinesterase Inhibitors: In Vitro and In Silico Study
by: L. M. Maboko, et al.
Published: (2024-12-01)

Chromone hybrids as interleukin-6 and acetylcholinesterase inhibitor for treatment of Alzheimer's disease: Design, docking, synthesis and evaluation
by: Shivam Mishra, et al.
Published: (2024-12-01)

Comparative metabolomics of acetylcholinesterase and α-glucosidase inhibitors in pericarp of Garcinia mangostana L.
by: Yun-Han Wang, et al.
Published: (2025-05-01)

Identification of phytomolecules as isoform and mutation specific PI3K-α inhibitor for protection against breast cancer using e-pharmacophore modeling and molecular dynamics simulations
by: Ajay Mili, et al.
Published: (2024-12-01)

Novel 4-hydroxycoumarin Derivatives Linked to N-benzyl Pyridinium Moiety as Potent Acetylcholinesterase Inhibitors: Design, Synthesis, Biological Evaluation and Docking Study
by: mehri abdollahi fard, et al.
Published: (2022-12-01)

A galantamine–curcumin hybrid lacks the depressant side effect of acetylcholinesterase inhibitors
by: Ivanka Kostadinova, et al.
Published: (2024-12-01)