换一批
换一批A novel identification approach for discovery of 5-HydroxyTriptamine 2A antagonists: combination of 2D/3D similarity screening, molecular docking and molecular dynamics.
作者：
关键词
, tanimoto coefficient2D similarity2D, two-dimensional space2D/3D screening3D similarity3D, three-dimensional space5HT5HT, 5-HydroxyTryptamineADHD, attention deficit hyperactivity disordersBLAST, basic local alignment search toolCNS, central nervous systemCl ions, chloride ionsDOPE, discrete optimized protein energyG-protein coupled receptorGPCRs, G protein-coupled receptorsHB, hydrogen bondHBA, hydrogen bond acceptorsHBD, hydrogen bond donorsJC virus, John Cunningham virusKi, equilibrium dissociation constant for the ligandLBVS, ligand-based virtual screeningMD, molecular dynamicMSD, mean square displacementMW, molecular weightNHB, number of hydrogen bondsOCD, obsessive compulsive disorderP5/P95, percentile calculationPAINS, Pan assay interference compoundsPDB, protein data bankPLIP, protein–ligand interaction profilerPME, Particle Mesh EwaldPNS, peripheral nervous systemPOPC, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholineRMSD, root mean square deviationRMSF, root mean square fluctuationsRg, radius of gyrationSASA, solvent accessible surface areaSCA, stochastic clustering algorithmSD, steepest descentSDF, structure data fileSPC, single point chargeSPD, simple point chargeSSE, secondary structure elementsSn-1/sn-2, Stereospecific numberTM, TransmembraneTPSA, topological polar surface areadrug discoveryfs, femtosecondkJ/mol, kilo Joule per molkcal/mol, kilocalorie per mole sn-1ligand-based virtual screeningnm, nanomolarns, nanosecond? ?ngstr?mβ2-AR, β2 adrenergic receptorμM, micromolar
主题词
催化域(Catalytic Domain);药物发现(Drug Discovery);高通量筛选分析(High-Throughput Screening Assays);人类(Humans);配体(Ligands);脂双层(Lipid Bilayers);分子动力学模拟(Molecular Dynamics Simulation);受体, 血清素, 5-HT2A(Receptor, Serotonin, 5-HT2A);血清素5-HT2受体拮抗剂(Serotonin 5-HT2 Receptor Antagonists)
DOI
10.1080/07391102.2018.1444509
PMID
29468945
发布时间
2020-03-04
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