Keywords: طراحی مبتنی بر ساختار; Chymase; Inhibitor; Structure-based design; Surface plasmon resonance;
مقالات ISI طراحی مبتنی بر ساختار (ترجمه نشده)
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Keywords: طراحی مبتنی بر ساختار; Structure-based design; Hydration sites; WaterMap; 3D RISM; Computer-aided drug design;
Keywords: طراحی مبتنی بر ساختار; Allosteric inhibition; PEF(S); Calpain-1 inhibitors; Structure-based design; Docking; PEF(S); penta-EF hand calcium binding domain; TNS; p-toluidinylnaphthalene-6-sulfonate; CysPc; calpain-like protease domain; kDa; kilo Dalton; SAR; structure activity re
Keywords: طراحی مبتنی بر ساختار; FABP4; FABP5; Structure-based design; Quinoline derivatives;
Keywords: طراحی مبتنی بر ساختار; Antibacterial; Methionine aminopeptidase; Azepinone; Structure-based design; Drug discovery;
Keywords: طراحی مبتنی بر ساختار; VZHGLHMHIIZMQE-XCCZJJLVSA-N; RKUKDXPXERQSDB-IJIAAYELSA-N; LUVGOMDSWULCGD-ABLRHOQDSA-N; IZTBKTHEDFZDJY-WAZWUXIFSA-N; WEIVKVIMBFRZNP-LYIFVQRYSA-N; NRMDQWTWRPTGQW-GKMJJFNSSA-N; AWAXXNITJSMXPD-OYQJTXMHSA-N; GRLCXUMXOFMFDC-FTHPFZORSA-N; ACN; acetonitrile; Boc;
Keywords: طراحی مبتنی بر ساختار; RUXBJTDGOHITBG-UHFFFAOYSA-N; AVGXCPYDUVBUKP-UHFFFAOYSA-N; PVRJSOWSQUNARV-UHFFFAOYSA-N; VRCZLPVQUNNREW-UHFFFAOYSA-N; ChK1; Checkpoint; Structure-based design; Diazacarbazole; GNE-783;
Keywords: طراحی مبتنی بر ساختار; Computer-aided design; Structure-based design; Rosetta; Antibody; Non-canonical amino acid; Crosslinking; Binding affinity; l-DOPA
ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Keywords: طراحی مبتنی بر ساختار; 7-Azaindole; Solubilizing group; Structure-based design; Lipophilic efficiency; Rho kinase; ROCK;
Diastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine β-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation
Keywords: طراحی مبتنی بر ساختار; Alzheimer's disease (AD); BACE inhibitor; β-Secretase; Oxazine; Structure-based design;
Structure-based design and discovery of potent and selective KDM5 inhibitors
Keywords: طراحی مبتنی بر ساختار; Epigenetics; Histone lysine demethylase; KDM5; Tri-methylated H3K4; Structure-based design;
Structure-guided evolution of a 2-phenyl-4-carboxyquinoline chemotype into PPARα selective agonists: New leads for oculovascular conditions
Keywords: طراحی مبتنی بر ساختار; PPARα; Age-related macular degeneration; Diabetic retinopathy; PPAR selectivity; Structure-based design;
ROCK inhibitors 2. Improving potency, selectivity and solubility through the application of rationally designed solubilizing groups
Keywords: طراحی مبتنی بر ساختار; Solubilizing group; Structure-based design; Rho kinase; ROCK;
Structure-based design, synthesis, and biological evaluation of imidazo[1,2-b]pyridazine-based p38 MAP kinase inhibitors
Keywords: طراحی مبتنی بر ساختار; MAP; mitogen-activated protein; TNF-α; tumor necrosis factor-α; IL-1β; interleukin-1β; RA; rheumatoid arthritis; IBD; inflammatory bowel disease; COPD; chronic obstructive pulmonary disease; LPS; lipopolysaccharide; DMPK; drug metabolism and pharmacok
Augmentation of the antibacterial activities of Pt5-derived antimicrobial peptides (AMPs) by amino acid substitutions: Design of novel AMPs against MDR bacteria
Keywords: طراحی مبتنی بر ساختار; Antimicrobial peptides; Phosvitin; Structure-based design; Amino acid substitutions;
Structure-based design and profiling of novel 17β-HSD14 inhibitors
Keywords: طراحی مبتنی بر ساختار; 17β-Hydroxysteroid dehydrogenase type 14; Inhibitors; Structure-based design; Crystallography;
Synthesis and in vitro antiproliferative activity of C5-benzyl substituted 2-amino-pyrrolo[2,3-d]pyrimidines as potent Hsp90 inhibitors
Keywords: طراحی مبتنی بر ساختار; Hsp90; Structure-based design; Cancer; Antiproliferative; Pyrrolo[2,3-d]pyrimidines;
Optimization of a binding fragment targeting the “enlarged methionine pocket” leads to potent Trypanosoma brucei methionyl-tRNA synthetase inhibitors
Keywords: طراحی مبتنی بر ساختار; Human African trypanosomiasis; Methionyl-tRNA synthetase; Structure-based design; Trypanosoma brucei;
Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1â²-P2â² ligands
Keywords: طراحی مبتنی بر ساختار; HIV protease; Drug resistance; P1â²-P2â² ligands; Macrocyclic inhibitors; Structure-based design;
Structure-based design of broadly protective group a streptococcal M protein-based vaccines
Keywords: طراحی مبتنی بر ساختار; Group A streptococcal vaccine; M protein; Structure-based design; Broadly neutralizing antibodies;
From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library
Keywords: طراحی مبتنی بر ساختار; Cheminformatics; Structure-based design; ProteinsPlus; NAOMI;
Tryptophan 375 stabilizes the outer-domain core of gp120 for HIV vaccine immunogen design
Keywords: طراحی مبتنی بر ساختار; Outer domain (OD); Gp120; HIV-1 subtype C; 375W; Structure-based design; Immunogenicity; Vaccine;
Discovery and structure-activity relationship studies of N-substituted indole derivatives as novel Mcl-1 inhibitors
Keywords: طراحی مبتنی بر ساختار; Apoptosis; Bcl-2; Mcl-1; Structure-based design;
Targeting Wnt-driven cancers: Discovery of novel tankyrase inhibitors
Keywords: طراحی مبتنی بر ساختار; Tankyrase inhibitors; PARP family; Wnt/β-catenin signaling pathway; Wnt pathway disruption; Wnt-driven cancers; APC; adenomatous polyposis coli gene product; ARTD; ADP-ribosyltransferases; CK1; casein kinase 1; DMPK; drug metabolism and pharmacokinetics;
Structure-guided development of covalent TAK1 inhibitors
Keywords: طراحی مبتنی بر ساختار; Structure-based design; TAK1 kinase inhibitors; Covalent inhibitors; 2,4-Disubstituted pyrimidine; Structure-activity relationship;
Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB
Keywords: طراحی مبتنی بر ساختار; DNA gyrase; GyrB; Fragment-based screening; NMR; Structure-based design
Structure-based design and development of (benz)imidazole pyridones as JAK1-selective kinase inhibitors
Keywords: طراحی مبتنی بر ساختار; Janus Kinase; JAK1 kinase inhibitor; Structure-based design
Hit-to-lead evaluation of a novel class of sphingosine 1-phosphate lyase inhibitors
Keywords: طراحی مبتنی بر ساختار; Sphingosine 1-phosphate lyase; Hit-to-lead; Inhibitor; Parallel synthesis; Structure-based design
Discovery of novel 7-azaindoles as PDK1 inhibitors
Keywords: طراحی مبتنی بر ساختار; PDK1; Kinase inhibitor; Structure-based design; Fragment-screening; Protein crystallography; Virtual screening
Computer-aided discovery of anti-HIV agents
Keywords: طراحی مبتنی بر ساختار; Structure-based design; Free energy perturbation; Anti-HIV drugs; NNRTIs;
Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument
Keywords: طراحی مبتنی بر ساختار; p53-MDM2 inhibitors; Protein-protein interaction inhibitors; Anticancer agents; Structure-based design;
Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors
Keywords: طراحی مبتنی بر ساختار; c-Met; Tyrosine kinase; Pyridazinone; Structure-based design; MSC2156119
Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase
Keywords: طراحی مبتنی بر ساختار; Lactate dehydrogenase A; Glycolysis; Tumor metabolism; Structure-based design;
Combination of 4-anilinoquinazoline and rhodanine as novel epidermal growth factor receptor tyrosine kinase inhibitors
Keywords: طراحی مبتنی بر ساختار; EGFR-TK inhibitors; 4-Anilinoquinazoline; Rhodanine; Structure-based design; Molecular docking;
Short CommunicationCrystal structure of dengue virus methyltransferase without S-adenosyl-L-methionine
Keywords: طراحی مبتنی بر ساختار; Flavivirus; Dengue virus; Enzyme; Crystal structure; Structure-based design; Methyltransferase;
Tetra-substituted imidazoles as a new class of inhibitors of the p53-MDM2 interaction
Keywords: طراحی مبتنی بر ساختار; Protein-protein interaction inhibitors; Structure-based design; p53; MDM2;
Fragment-based design of 3-aminopyridine-derived amides as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT)
Keywords: طراحی مبتنی بر ساختار; Nicotinamide phosphoribosyltransferase; NAMPT; Fragment-based design; Structure-based design; X-ray crystal structure; Surface plasmon resonance;
Structure-based optimization of non-peptidic Cathepsin D inhibitors
Keywords: طراحی مبتنی بر ساختار; Cathepsin D; Non-peptidic inhibitor; X-ray structure; Structure-based design;
Structure-based design, synthesis and biological testing of etoposide analog epipodophyllotoxin-N-mustard hybrid compounds designed to covalently bind to topoisomerase II and DNA
Keywords: طراحی مبتنی بر ساختار; Boc2O; di-tert-butyl dicarbonate; CHO; Chinese hamster ovary; Et3N; triethylamine; EtOAc; ethyl acetate; HOBt; (1-hydroxybenzotriazole); ICE; immunodetection of complexes of enzyme-to-DNA; K562 cells; human erythroleukemic cells; kDNA; catenated DNA; MTS;
Fragment-based hit discovery and structure-based optimization of aminotriazoloquinazolines as novel Hsp90 inhibitors
Keywords: طراحی مبتنی بر ساختار; Fragment based hit discovery; FAXS-NMR screening; Structure-based design; Hsp90 inhibitors; Anti-cancer agents
Structure-based design of flavone-based inhibitors of wild-type and T315I mutant of ABL
Keywords: طراحی مبتنی بر ساختار; BCR-ABL; Chronic myelogenous leukemia; T315I mutant; Structure-based design; Flavone;
Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors
Keywords: طراحی مبتنی بر ساختار; Factor VIIa; Tissue factor; TF-FVIIa inhibitor; Serine protease inhibitors; Structure-based design;
Novel Mps1 kinase inhibitors: From purine to pyrrolopyrimidine and quinazoline leads
Keywords: طراحی مبتنی بر ساختار; Mps1; TTK; Protein kinase inhibitors; Scaffold hopping; Conformational restriction; Structure-based design; Cancer; Purines; Pyrrolopyrimidines; Quinazoline;
Targeting the hydrophobic region of Hsp90's ATP binding pocket with novel 1,3,5-triazines
Keywords: طراحی مبتنی بر ساختار; Hsp90; Structure-based design; Cancer; Molecular docking; Triazines;
Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase
Keywords: طراحی مبتنی بر ساختار; PI3-kinase; Isostere; Structure-based design; Property-guided design
Structure-based drug design using GPCR homology modeling: Toward the discovery of novel selective CysLT2 antagonists
Keywords: طراحی مبتنی بر ساختار; G-protein-coupled receptors; CysLT2 antagonists; Homology model; Molecular docking; Structure-based design
Structure-based design of flavone derivatives as c-myc oncogene down-regulators
Keywords: طراحی مبتنی بر ساختار; G-quadruplex DNA; c-myc; Flavone derivatives; Structure-based design
Structure-based optimization of morpholino-triazines as PI3K and mTOR inhibitors
Keywords: طراحی مبتنی بر ساختار; Structure-based design; Mammalian target of rapamycin; Phosphatidylinositol 3-kinase; Selectivity; Docking;
Pyrazolopyridine inhibitors of B-RafV600E. Part 4: Rational design and kinase selectivity profile of cell potent type II inhibitors
Keywords: طراحی مبتنی بر ساختار; B-RafV600E; Inactive conformation; DFG-out; Structure-based design; Kinase selectivity;
The central valine concept provides an entry in a new class of non peptide inhibitors of the p53–MDM2 interaction
Keywords: طراحی مبتنی بر ساختار; p53–MDM2 inhibitors; Protein–protein interaction inhibitors; Anticancer agents; Structure-based design