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Updated: Nov 22, 2025

A Computerized Test Battery to Study Pharmacodynamic Effects on the Central Nervous System of Cholinergic Drugs in Early Phase Drug Development
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A Computerized Test Battery to Study Pharmacodynamic Effects on the Central Nervous System of Cholinergic Drugs in Early Phase Drug Development

Published on: February 11, 2019

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Nicotinic cholinergic system and COVID-19: In silico evaluation of nicotinic acetylcholine receptor agonists as

Nikolaos Alexandris1, George Lagoumintzis1,2, Christos T Chasapis1

  • 1Laboratory of Molecular Biology and Immunology, Department of Pharmacy, University of Patras, 26500, Rio-Patras, Greece.

Toxicology Reports
|January 11, 2021
PubMed

Keywords:
ACh, AcetylcholineAChBP, Acetylcholine-binding proteinARDS, acute respiratory distress syndromeBLAST, Basic Local Alignment Search ToolCHARMM, Chemistry at Harvard Macromolecular MechanicsCNS, Central Nervous SystemCOVID-19Cholinergic agonistsCoV, coronavirusDCD, single precision binary FORTRANECD, extracellular domainHADDOCK, High Ambiguity Driven protein-protein DOCKingHMGB1, High-mobility group protein 1IL, InterleukinJak2, Janus kinases 2LBD, Ligand Binding DomainMD, Molecular DynamicsMDS, Molecular Dynamics SimulationsMERS, Middle East Respiratory SyndromeNAMD, Nanoscale Molecular DynamicsNCBI, National Center for Biotechnology InformationNCS, Nicotinic Cholinergic SystemNF-kB, nuclear factor kappa-light-chain-enhancer of activated B cellsNPT, constant number, pressure, energyNVT, constant number, volume, energyNicotinic acetylcholine receptorsPDB, Protein Data BankPME, Particle Mesh EwaldPRODIGY, PROtein binDIng enerGY predictionPyMOL, Python MoleculeRBD, Receptor Binding DomainRMSD, Root-mean-square deviationSARS, Severe Acute Respiratory SyndromeSARS-CoV-2SARS-CoV-2 S1, SARS - 2 Spike Subunit 1 proteinSTAT3, signal transducer and activator of transcription 3STD NMR, Saturation Transfer Difference Nuclear Magnetic ResonanceSpike glycoproteinTNF, Tumor Necrosis FactorVMD, Visual Molecular Dynamicslig, ligandnAChRs, nicotinic acetylcholine receptors

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