Keywords: مدل فارماکوفور; Pharmacophore model; COX-2; UNPD; Virtual screening; Lead compounds; Molecular dynamic simulation;
مقالات ISI مدل فارماکوفور (ترجمه نشده)
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Keywords: مدل فارماکوفور; activity screening; heart failure; molecular docking; pharmacophore model; Sini Decoction
Keywords: مدل فارماکوفور; α1-Adrenoceptor antagonists; Arylpiperazine; X-ray crystallography; Molecular docking; Pharmacophore model; UIJBJDIZOGFMQT-PYJIGYBSSA-N; FBBBUAAVHLQJFO-XRYQLUMXSA-N;
Keywords: مدل فارماکوفور; Ligand efficiency; Fit quality; Virtual screening; Pharmacophore model; Aurora kinase inhibitor3D-QSAR, three dimensional quantitative structure–activity relationship; EF, enrichment factor; FBDD, fragment-based drug discovery; FQ, fit quality; HA, number
Keywords: مدل فارماکوفور; Indolequinones; Anti-T. cruzi; Cytotoxicity; Pharmacophore model;
Spiro[pyrrolidine-3,3â²-oxindoles] as 5-HT7 receptor ligands
Keywords: مدل فارماکوفور; Oxindole; 5-HT7R; G-protein coupled receptor; Oxidative spiro-rearrangement; Pharmacophore model;
Pharmacophore-based virtual screening for identifying β5 subunit inhibitor of 20S proteasome
Keywords: مدل فارماکوفور; MM-PBSA; Molecular docking; Molecular dynamics simulation; Pharmacophore model; Proteasome; Virtual screening;
Discovery of N-hydroxy-3-alkoxybenzamides as direct acid sphingomyelinase inhibitors using a ligand-based pharmacophore model
Keywords: مدل فارماکوفور; Acid sphingomyelinase; Inhibitors; Pharmacophore model; Anti-apoptosis; Anti-inflammatory;
Crystal structures, absolute configurations and molecular docking studies of naftopidil enantiomers as α1D-adrenoceptor antagonists
Keywords: مدل فارماکوفور; Naftopidil; Crystal structure; α1D-Adrenoceptor antago- nists; Binding mode; Pharmacophore model;
Analysis of positions and substituents on genotoxicity of fluoroquinolones with quantitative structure-activity relationship and 3D Pharmacophore model
Keywords: مدل فارماکوفور; Fluoroquinolones; Genotoxicity; Quantitative structure-activity relationship; Full factorial experimental design; Pharmacophore model;
Identification of novel dual-specificity phosphatase 26 inhibitors by a hybrid virtual screening approach based on pharmacophore and molecular docking
Keywords: مدل فارماکوفور; DUSP26; Inhibitor; Homology modeling; Pharmacophore model; Docking study;
Rapid screening the potential mechanism-based inhibitors of CYP3A4 from Tripterygium wilfordi based on computer approaches combined with in vitro bioassay
Keywords: مدل فارماکوفور; Tripterygium wilfordii; Mechanism-based inhibitors; CYP3A4; Pharmacophore model; Molecular docking; In vitro experiment;
Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones
Keywords: مدل فارماکوفور; Cell division cycle 7 (Cdc7); Pharmacophore model; Dihydrothieno[3,2-d]-pyrimidin-4(1H)-one; CSA; (+/â)-camphor-10-sulfonic acid; DCM; dichloromethane; DMA; N,N-dimethylacetamide; DME; 1,2-dimethoxyethane; DMF; N,N-dimethylformamide; DMSO; dimethyl sulf
Substrate and inhibitor specificity of kynurenine monooxygenase from Cytophaga hutchinsonii
Keywords: مدل فارماکوفور; Neurodegenerative diseases; Drug target; Kynurenine analogue; Pharmacophore model;
3D pharmacophore-based virtual screening, docking and density functional theory approach towards the discovery of novel human epidermal growth factor receptor-2 (HER2) inhibitors
Keywords: مدل فارماکوفور; Pharmacophore model; HER2; ADMET; Docking; DFT
In vitro and in silico evaluation of twelve newly-synthesized 1-acetamide-5-methoxy-2-oxindoles as 5-Ht7 receptor ligands
Keywords: مدل فارماکوفور; 2-Oxindoles; Serotonin; Docking; NICS; Pharmacophore model
Virtual screening for the identification of novel inhibitors of Mycobacterium tuberculosis cell wall synthesis: Inhibitors targeting RmlB and RmlC
Keywords: مدل فارماکوفور; RmlB; RmlC; ADMET properties; Pharmacophore model; Molecular docking; Virtual screening;
From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors
Keywords: مدل فارماکوفور; α-Amylase inhibition; Fragment-based drug design; Virtual screening; Pharmacophore model; Hyperglycaemia; Obesity; Type II diabetes
A novel fragment based strategy for membrane active antimicrobials against MRSA
Keywords: مدل فارماکوفور; Membrane active antimicrobials; Molecular dynamics simulations; Fragment based drug design; Pharmacophore model;
Molecular recognition of CYP26A1 binding pockets and structure–activity relationship studies for design of potent and selective retinoic acid metabolism blocking agents
Keywords: مدل فارماکوفور; All-trans-retinoic acid (ATRA); CYP26A1; Retinoic acid metabolism blocking agents (RAMBAs); Homology modeling; Pharmacophore model
Effective virtual screening strategy focusing on the identification of novel Bruton's tyrosine kinase inhibitors
Keywords: مدل فارماکوفور; BTK inhibitor; Pharmacophore model; Virtual screening; Docking; Molecular dynamics.
Constructing an atomic-resolution model of human P2X7 receptor followed by pharmacophore modeling to identify potential inhibitors
Keywords: مدل فارماکوفور; P2X7 receptor antagonists; Pharmacophore model; Virtual screening; Homology modeling; Molecular dynamics simulation; Molecular docking
Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLA2X) via fragment based virtual screening
Keywords: مدل فارماکوفور; sPLA2X inhibitor; FBLG; Pharmacophore model; Virtual screening
ASK1 pharmacophore model derived from diverse classes of inhibitors
Keywords: مدل فارماکوفور; ASK1, apoptosis signal-regulating kinase 1; MAPK, mitogen-activated protein kinase; ROS, reactive oxygen species; ER, endoplasmic reticulum; FCFP4, functional-class fingerprints 4Apoptosis signal-regulating kinase 1; ASK1; Inhibitor; Pharmacophore model
Multi-generational pharmacophore modeling for ligands to the cholane steroid-recognition site in the β1 modulatory subunit of the BKCa channel
Keywords: مدل فارماکوفور; BKCa channel; Beta subunit; Pharmacophore model;
Flexible and biomimetic analogs of triple uptake inhibitor 4-((((3S,6S)-6-benzhydryltetrahydro-2H-pyran-3-yl)amino)methyl)phenol: Synthesis, biological characterization, and development of a pharmacophore model
Keywords: مدل فارماکوفور; SSRI; selective serotonin reuptake inhibitors; SNRI; serotonin/norepinephrine reuptake inhibitors; MAO; monoamine oxidase inhibitors; TCA; tricyclic antidepressants; DAT; dopamine transporter; SERT; serotonin transporter; NET; norepinephrine transporters;
Synthesis and characterization of a SIRT6 open tubular column: Predicting deacetylation activity using frontal chromatography
Keywords: مدل فارماکوفور; Frontal displacement chromatography; Pharmacophore model; Luteolin; Histone deacetylation assay
Peptide backbone modifications on the C-terminal hexapeptide of neurotensin
Keywords: مدل فارماکوفور; Neurotensin; GPCR; Backbone modifications; Peptide analogues; Ligand binding; Pharmacophore model; NT(8-13)
Pharmacophore modeling for hERG channel facilitation
Keywords: مدل فارماکوفور; hERG; human ether-a-go-go-related gene; 3D-QSAR; three-dimensional-quantitative structure activity relationships; V1/2; the half maximal of voltage dependence of activation; IC50; the half maximal concentration for inhibition; EC50; the half maximal conce
Identification of CK2 inhibitors with new scaffolds by a hybrid virtual screening approach based on Bayesian model; pharmacophore hypothesis and molecular docking
Keywords: مدل فارماکوفور; CK2; Bayesian categorization model; Pharmacophore model; Molecular docking; Virtual screening
3-Alkyl- and 3-amido-isothiazoloquinolin-4-ones as ligands for the benzodiazepine site of GABAA receptors
Keywords: مدل فارماکوفور; 3-Alkyl-6-methylisothiazolo[5,4-b]quinolin-4(9H)-ones; 3-Amido-6-methylisothiazolo[5,4-b]quinolin-4(9H)-ones; Benzodiazepine binding site; GABAA receptors; Pharmacophore model;
Discovery of 7-arylsulfonyl-1,2,3,4, 4a,9a-hexahydro-benzo[4,5]furo[2,3-c]pyridines: Identification of a potent and selective 5-HT6 receptor antagonist showing activity in rat social recognition test
Keywords: مدل فارماکوفور; 5-HT6 receptor antagonist; Cognition; Cognitive dysfunction; Pharmacophore model; Rat social recognition test
Pharmacophore modeling, virtual screening and docking studies to identify novel HNMT inhibitors
Keywords: مدل فارماکوفور; Histamine N-methyltransferase; Pharmacophore model; Virtual screening; Molecular docking; Consensus score
Insights into structure-activity relationship of GABAA receptor modulating coumarins and furanocoumarins
Keywords: مدل فارماکوفور; GABAA receptor; (Furano)-coumarin; Osthole; Oxypeucedanin; Voltage-clamp technique; Pharmacophore model;
Insight into analysis of interactions of GW9508 to wild-type and H86F and H137F GPR40: A combined QM/MM study and pharmacophore modeling
Keywords: مدل فارماکوفور; GPR40; ONIOM; NH–π interaction; Pharmacophore model; Molecular docking; Type 2 diabetes
Pharmacophore identification, virtual screening and biological evaluation of prenylated flavonoids derivatives as PKB/Akt1 inhibitors
Keywords: مدل فارماکوفور; PKB/Akt1; Pharmacophore model; HypoGen; Molecular docking; Virtual screening
Triazoloquinazolinediones as novel high affinity ligands for the benzodiazepine site of GABAA receptors
Keywords: مدل فارماکوفور; 2-Aryl-2,6-dihydro[1,2,4]triazolo[4,3-c]quinazoline-3,5-diones; Benzodiazepine binding site; GABAA receptors; GABAA receptor subtypes; Pharmacophore model;
Homology modeling and atomic level binding study of GABAA receptor with novel enaminone amides
Keywords: مدل فارماکوفور; GABAA receptor; Enaminone amides; Homology modeling; Molecular docking; Pharmacophore model; Interaction
Pharmacophore identification, synthesis, and biological evaluation of carboxylated chalcone derivatives as CysLT1 antagonists
Keywords: مدل فارماکوفور; CysLT1 antagonists; HypoGen; Pharmacophore model; Carboxylated chalcone; QSAR;
PhDD: A new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility
Keywords: مدل فارماکوفور; Pharmacophore model; De novo design; Assessment of synthetic accessibility; Drug-like molecule
Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19)
Keywords: مدل فارماکوفور; Aromatase; CYP19; Pharmacophore model; Structure-based drug design; Ligand-based drug design
Selective inhibition of 11β-hydroxysteroid dehydrogenase 1 by 18α-glycyrrhetinic acid but not 18β-glycyrrhetinic acid
Keywords: مدل فارماکوفور; Glycyrrhetinic acid; 11beta-hydroxysteroid dehydrogenase; 11β-HSD; Glucocorticoid; Inhibitor; LigandScout; Pharmacophore model; Metabolic syndrome
3D-pharmacophore model for RXRγ agonists
Keywords: مدل فارماکوفور; RXRγ agonists; Pharmacophore model; Hypothesis
Pharmacophore modeling study based on known Spleen tyrosine kinase inhibitors together with virtual screening for identifying novel inhibitors
Keywords: مدل فارماکوفور; Spleen tyrosine kinase (Syk); Kinase inhibitor; Pharmacophore model; Virtual screening
Support vector machine and pharmacophore-based prediction models of multidrug-resistance protein 2 (MRP2) inhibitors
Keywords: مدل فارماکوفور; Multidrug-resistance protein 2; Inhibitor; Support vector machine; Pharmacophore model
Pharmacophore modeling studies of type I and type II kinase inhibitors of Tie2
Keywords: مدل فارماکوفور; Tie2; Kinase inhibitor; Type I kinase inhibitor; Type II kinase inhibitor; Pharmacophore model
A three-dimensional pharmacophore model for RXRα agonists
Keywords: مدل فارماکوفور; RXRα receptor agonists; Pharmacophore model; Hypothesis;
Identification, structure–activity relationships and molecular modeling of potent triamine and piperazine opioid ligands
Keywords: مدل فارماکوفور; Opioid receptor ligands; Mixture-based combinatorial libraries; Structure–activity relationships; Molecular similarity; Pharmacophore model
4-(1H-Indazol-5-yl)-6-phenylpyrimidin-2(1H)-one analogs as potent CDC7 inhibitors
Keywords: مدل فارماکوفور; Phenol; Pyrimidone; Indazole; CDC7; Pharmacophore model
A refined pharmacophore model for HIV-1 integrase inhibitors: Optimization of potency in the 1H-benzylindole series
Keywords: مدل فارماکوفور; Integrase; HIV; DKAs; Pharmacophore model; Synthesis of indole derivatives