Keywords: Structure-based drug design (SBDD); Conformational control; Molecular modeling; Bioactive conformation;
مقالات ISI (ترجمه نشده)
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Keywords: Epigenetics; Histone deacetylase (HDAC); Lysine deacetylase (KDAC); Benzodiazepine (BZD); Structure-based drug design (SBDD);
Keywords: Fragment-based drug discovery (FBDD); High-throughput synthetic chemistry; Structure-based drug design (SBDD); Renin inhibitor; Crystal structure;
Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy
Keywords: Apoptosis signal-regulating kinase 1 (ASK1); Structure-based drug design (SBDD);
Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design
Keywords: B cell lymphoma 6 (BCL6); Protein-protein interaction (PPI); Structure-based drug design (SBDD); Diphenylamine;
Design, synthesis, and evaluation of A-ring-modified lamellarin N analogues as noncovalent inhibitors of the EGFR T790M/L858R mutant
Keywords: EGFR tyrosine kinase inhibitors (EGFR-TKI); EGFR T790M/L858R mutant; Structure-based drug design (SBDD); Lamellarin N; Water-soluble analogues;
Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy
Keywords: 3D QSAR; Three-Dimensional Quantitative Structure-Activity Relationships; BZDs; Benzodiazepine Derivatives; hKDAC; Human Lysine Deacetylase; KDACI; Lysine Deacetylase Inhibitor; NCI; National Cancer Institute; NEt3; Triethylamine; SLAs; Simplified Largazo
Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors
Keywords: AcOH; acetic acid; Ang I; angiotensin I; Ang II; angiotensin II; AUC; area under the blood concentration-time curve; C5min; concentration in plasma 5Â min after administration; CLtotal; total clearance; Cmax; maximum concentration in plasma; DIEA; N,N-d
LEADOPT: An automatic tool for structure-based lead optimization, and its application in structural optimizations of VEGFR2 and SYK inhibitors
Keywords: Structure-based drug design (SBDD); Lead optimization; Fragment growing; Fragment replacing; Ligand efficiencyR&D, research and development; SBDD, structure-based drug design; LE, ligand efficiency; 3D-QSAR, three-dimensional quantitative structure activi
Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design
Keywords: Four-body corrected fragment molecular orbital (FMO4) method; Four-body corrected inter-fragment interaction energy (FMO4-IFIE); Ligand fragmentation; Protein–ligand interaction; Structure-based drug design (SBDD); CH/π interaction
Design, synthesis and biological evaluation of new classes of thieno[3,2-d]pyrimidinone and thieno[1,2,3]triazine as inhibitor of vascular endothelial growth factor receptor-2 (VEGFR-2)
Keywords: Vascular endothelial growth factor receptor-2 (VEGFR-2); Anti-angiogenic activity; Structure-based drug design (SBDD); Ligand-based drug design (LBDD); 3-D QSAR; Thieno[3,2-d]pyrimidinone; Thieno[1,2,3]triazine; Endothelial cell tube formationPBAADYUWPYCX
Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors
Keywords: Glyoxalase I (GLO1); Structure-based drug design (SBDD); N-Hydroxypyridone; 7-Azaindole;
Design and synthesis of 3-pyridylacetamide derivatives as dipeptidyl peptidase IV (DPP-4) inhibitors targeting a bidentate interaction with Arg125
Keywords: DPP-4; Dipeptidyl peptidase IV; GLP-1; Glucagon-like peptide 1; SAR; Structure-activity relationship; AcOH; Acetic acid; DIBAL-H; Diisobutylaluminum hydride; Boc; tert-Butoxy carbonyl; TMSCN; Trimethylsilyl cyanide; TBAF; Tetrabutylammonium fluoride; mC