Related references
Note: Only part of the references are listed.Identifying Possible AChE Inhibitors from Drug-like Molecules via Machine Learning and Experimental Studies
Trung Hai Nguyen et al.
ACS OMEGA (2022)
Implementing and Assessing an Alchemical Method for Calculating Protein-Protein Binding Free Energy
Dharmeshkumar Patel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations
Chun-Hui Zhang et al.
ACS CENTRAL SCIENCE (2021)
Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro
Son Tung Ngo et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations
Vinicius Bonatto et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2
Nguyen Minh Tam et al.
RSC ADVANCES (2021)
Peptide-Based Molecular Strategies To Interfere with Protein Misfolding, Aggregation, and Cell Degeneration
Valentina Armiento et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity
Nguyen Thanh Nguyen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Repositioning of 8565 Existing Drugs for COVID-19
Kaifu Gao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation
Sergio Decherchi et al.
CHEMICAL REVIEWS (2020)
Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2
Mohammad M. Ghahremanpour et al.
ACS MEDICINAL CHEMISTRY LETTERS (2020)
Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
Minh Quan Pham et al.
RSC ADVANCES (2020)
1H Quantitative NMR analyses of β-asarone and related compounds for quality control of Acorus rhizome herbal drugs in terms of the effects of their constituents on in vitro acetylcholine esterase activity
Nwe Haymar Lynn et al.
BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY (2019)
Synthesis, biological evaluation and molecular docking of novel pyrazole derivatives as potent carbonic anhydrase and acetylcholinesterase inhibitors
Fikret Turkan et al.
BIOORGANIC CHEMISTRY (2019)
Discovery of new multifunctional selective acetylcholinesterase inhibitors: structure-based virtual screening and biological evaluation
Cheng-Shi Jiang et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2019)
Cu-mediated synthesis of differentially substituted diazepines as AChE inhibitors; validation through molecular docking and Lipinski's filter to develop novel anti-neurodegenerative drugs
N. Sudhapriya et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2019)
Artificial Intelligence Approach to Find Lead Compounds for Treating Tumors
Jian-Qiang Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
String Method for Protein-Protein Binding Free-Energy Calculations
Donghyuk Suh et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
VIETHERB: A Database for Vietnamese Herbal Species
Thanh-Hoang Nguyen-Vo et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
In vitro studies of the neuroprotective activities of astaxanthin and fucoxanthin against amyloid beta (Aβ1-42) toxicity and aggregation
Mousa Alghazwi et al.
NEUROCHEMISTRY INTERNATIONAL (2019)
In vitro and in silico determination of glutaminyl cyclase inhibitors
Phuong-Thao Tran et al.
RSC ADVANCES (2019)
Inhibition of protein misfolding and aggregation by natural phenolic compounds
Zohra Dhouafli et al.
CELLULAR AND MOLECULAR LIFE SCIENCES (2018)
Influence of various force fields in estimating the binding affinity of acetylcholinesterase inhibitors using fast pulling of ligand scheme
Nguyen Minh Tama et al.
CHEMICAL PHYSICS LETTERS (2018)
Kinetics of Huperzine A Dissociation from Acetylcholinesterase via Multiple Unbinding Pathways
J. Rydzewski et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Novel acetylcholinesterase inhibitors from Zijuan tea and biosynthetic pathway of caffeoylated catechin in tea plant
Wei Wang et al.
FOOD CHEMISTRY (2017)
EGCG inhibits the oligomerization of amyloid beta (16-22) hexamer: Theoretical studies
Son Tung Ngo et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2017)
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology
Michael K. Gilson et al.
NUCLEIC ACIDS RESEARCH (2016)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
Ulf Ryde et al.
CHEMICAL REVIEWS (2016)
The amyloid hypothesis of Alzheimer's disease at 25years
Dennis J. Selkoe et al.
EMBO MOLECULAR MEDICINE (2016)
Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches
Govindan Subramanian et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
Fast and Accurate Determination of the Relative Binding Affinities of Small Compounds to HIV-1 Protease Using Non-Equilibrium Work
Son Tung Ngo et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
The Antioxidant Additive Approach for Alzheimer's Disease Therapy: New Ferulic (Lipoic) Acid Plus Melatonin Modified Tacrines as Cholinesterases Inhibitors, Direct Antioxidants, and Nuclear Factor (Erythroid-Derived 2)-Like 2 Activators
Mohamed Benchekroun et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex
Orly Dym et al.
PROTEIN SCIENCE (2016)
Amyloid β Protein and Alzheimer's Disease: When Computer Simulations Complement Experimental Studies
Jessica Nasica-Labouze et al.
CHEMICAL REVIEWS (2015)
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
Samuel Genheden et al.
EXPERT OPINION ON DRUG DISCOVERY (2015)
Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics
Abil E. Aliev et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2014)
Structures of Human Acetylcholinesterase Bound to Dihydrotanshinone I and Territrem B Show Peripheral Site Flexibility
Jonah Cheung et al.
ACS MEDICINAL CHEMISTRY LETTERS (2013)
MECHANISMS OF DISEASE Alzheimer's Disease
Henry W. Querfurth et al.
NEW ENGLAND JOURNAL OF MEDICINE (2010)
In silico modeling of the specific inhibitory potential of thiophene-2,3-dihydro-1,5-benzothiazepine against BChE in the formation of β-amyloid plaques associated with Alzheimer's disease
Zaheer Ul-Haq et al.
THEORETICAL BIOLOGY AND MEDICAL MODELLING (2010)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
Tiqing Liu et al.
NUCLEIC ACIDS RESEARCH (2007)
Structural determinants of Torpedo californica acetylcholinesterase inhibition by the novel and orally active carbamate based anti-Alzheimer drug ganstigmine (CHF-2819)
Cecilia Bartolucci et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Lessons from functional analysis of AChE covalent and noncovalent inhibitors for design of AD therapeutic agents
D Barak et al.
CHEMICO-BIOLOGICAL INTERACTIONS (2005)
The crystal structure of the complex of the anticancer prodrug 7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxycamptothecin (CPT-11) with Torpedo californica acetylcholinesterase provides a molecular explanation for its cholinergic action
M Harel et al.
MOLECULAR PHARMACOLOGY (2005)
Calculating potentials of mean force from steered molecular dynamics simulations
S Park et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation
Y Bourne et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Structural insights into ligand interactions at the acetylcholinesterase peripheral anionic site
Y Bourne et al.
EMBO JOURNAL (2003)
Structure-based 3D QSAR and design of novel acetylcholinesterase inhibitors
W Sippl et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2001)
Three-dimensional structures of Drosophila melanogaster acetylcholinesterase and of its complexes with two potent inhibitors
M Harel et al.
PROTEIN SCIENCE (2000)
Donepezil dose-dependently inhibits acetylcholinesterase activity in various areas and in the presynaptic cholinergic and the postsynaptic cholinoceptive enzyme-positive structures in the human and rat brain
P Kasa et al.
NEUROSCIENCE (2000)