Keywords: محیط عملیاتی مولکولی; Ab; antibody; Ab*; labeled antibody; ACE; affinity capillary electrophoresis; AFP; alpha-fetoprotein; Ag; antigen; ALP; alkaline phosphatase; AuNPs; gold nanoparticles; AuNRs; functionalized gold nanorods; BA MNPs; boronate affinity magnetic nanoparticles
مقالات ISI محیط عملیاتی مولکولی (ترجمه نشده)
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Keywords: محیط عملیاتی مولکولی; mAb; Monoclonal antibody; MOE; Molecular Operating Environment; MDS; Multi-dimensional scaling; QSAR; Quantitative structure-activity relationship; DSC; Differential scanning calorimetry; DSF; Differential scanning fluorimetry; DMSO; Dimethyl sulfoxide;
Keywords: محیط عملیاتی مولکولی; 3-BC; 3-benzylidene camphor; 4-MBC; 4-methylbenzylidene camphor; Aβ; amyloid-β; ABAD; Aβ-binding alcohol dehydrogenase; AD; Alzheimer's disease; AI; aromatase inhibitor; AKR; aldo-keto reductase; AME; apparent mineralocorticoid excess; AR; androgen r
Keywords: محیط عملیاتی مولکولی; ATX/NPP2; autotaxin; DIPEA; N,N-diisopropylethylamine; DMF; N,N-dimethylformamide; DMSO; dimethylsulfoxide; GPCR; G-protein coupled receptor; GRI; Genomic Research Institute; HBTU; O-(benzotriazol-1-yl)-N,N,Nâ²,Nâ²-tetramethyluronium hexafluorophosphate
Keywords: محیط عملیاتی مولکولی; AcOH; acetic acid; Ach; acetylcholine; AChE; acetylcholinesterase; ASCh; acetylthiocholine; BChE or BuChE; butyrylcholinesterase; BSCh; butyrylthiocholine; CNS; central nervous system; DMF; N,N-dimethylformamide; DMSO; dimethylsulfoxide; DTNB; 5,5â²-dith
Keywords: محیط عملیاتی مولکولی; Zinc finger nuclease; Gene therapy; Linker design; Zif268; Krüppel type linker; TALENs; transcription activator-like effector nucleases; CRISPR; clustered regularly interspaced short palindromic repeats; ZFP; zinc finger proteins; ZFM; zinc-finger motifs
Keywords: محیط عملیاتی مولکولی; JTLGJFBDQUBICH-UHFFFAOYSA-N; FEBATDALCUAQCM-UHFFFAOYSA-N; KZASLSLPFQAZRC-UHFFFAOYSA-N; APTXIDCPFDQWLD-UHFFFAOYSA-N; ZPMMPPBRCTWMHF-UHFFFAOYSA-N; LYXYENKXUDZGBB-UHFFFAOYSA-N; JKJRTNOOSNWMJV-UHFFFAOYSA-N; REFAZYLZAXUBGI-UHFFFAOYSA-N; RONHWZKWQSMGNP-UHFFFAOY
Keywords: محیط عملیاتی مولکولی; 3D; three-dimensional; GB; generalized born; Diel; distance-dependent dielectric; GUI; graphical user interface; LMOD; low-mode; LLMOD; large-scale low-mode; LowModeMD; search method combining low-mode moves and molecular dynamics; Max-Iteration; maximum
The aminopyridine-3,5-dicarbonitrile core for the design of new non-nucleoside-like agonists of the human adenosine A2B receptor
Keywords: محیط عملیاتی مولکولی; G protein-coupled receptors; Adenosine A2B receptor agonists; Aminopyridine-3,5-dicarbonitriles; Ligand-adenosine receptor modelling studies; ABMECA; N6-(4-aminobenzyl)N-methylcarboxamidoadenosine; Ado; Adenosine; AR; adenosine receptor; CHO; Chinese hams
New aziridine-based inhibitors of cathepsin L-like cysteine proteases with selectivity for the Leishmania cysteine protease LmCPB2.8
Keywords: محیط عملیاتی مولکولی; Cysteine protease; Inhibitor; Aziridine; Rhodesain; Cruzain; Leishmania; DCC; Dicyclohexylcarbodiimide; DMAP; 4-(Dimethylamino)pyridine; DPSI; (S,S)-Diphenylsulfimine; GB/VI methodology; Generalized Born/Volume Integral methodology; LE; ligand efficiency;
Computational study of some amoebicidal phytochemicals against heat shock protein of Naegleria fowleri
Keywords: محیط عملیاتی مولکولی; Hsp; heat shock protein; PAM; primary amoebic meningoencephalitis; MOE; molecular Operating Environment; EGCG; (â)-epigallocatechin gallate; Brain eating amoeba; Naegleria fowleri; Virtual screening; Docking; Phytochemicals; Hsp70;
Compound heterozygous KCNQ1 mutations (A300T/P535T) in a child with sudden unexplained death: Insights into possible molecular mechanisms based on protein modeling
Keywords: محیط عملیاتی مولکولی; aa; amino acid; BWA; Burrows-Wheeler aligner; CaM; calmodulin; CPR; cardiopulmonary resuscitation; DNA; deoxyribonucleic acid; ECG; electrocardiogram; GOF; gain of function; KCNE1; potassium voltage-gated channel subfamily E member 1; Kv7.1; voltage-gated
Extensive deamidation of RNase A inhibits its oligomerization through 3D domain swapping
Keywords: محیط عملیاتی مولکولی; RNase A; bovine pancreatic ribonuclease A; ND; N-term-swapped RNase A dimer; CD; C-term-swapped RNase A; NaPi; sodium phosphate buffer; CD; circular dichroism; 3D-DS; three dimensional domain swapping; N67D-RNase A; Asp67 derivative; N67D-RNase A; isoAs
Improved synthesis and comparative analysis of the tool properties of new and existing D-ring modified (S)-blebbistatin analogs
Keywords: محیط عملیاتی مولکولی; Blebbistatin; Myosin II; Photostability; Solubility; Cell membrane permeability; 2-mTHF; 2-methyltetrahydrofuran; A-B; apical-to-basolateral; B-A; basolateral-to-apical; CV; column volume; DMAP; 4-(dimethylamino)pyridine; DMEM; Dulbecco's modified Eagle m
Design, synthesis and biological activity of novel donepezil derivatives bearing N-benzyl pyridinium moiety as potent and dual binding site acetylcholinesterase inhibitors
Keywords: محیط عملیاتی مولکولی; Alzheimer's disease; Donepezil; Benzylpyridinium; Acetylcholinesterase inhibitors antioxidant; β-Amyloid aggregation; Neuroprotection; AD; Alzheimer's disease; ChEs; Cholinesterases; ACh; acetylcholine; AChE; acetylcholinesterase; BuChE; butyrylcholinest
Imidazo[1,2-a]pyrazin-8-amine core for the design of new adenosine receptor antagonists: Structural exploration to target the A3 and A2A subtypes
Keywords: محیط عملیاتی مولکولی; G protein-coupled receptors; Adenosine receptor antagonists; Imidazopyrazines; Bicyclic heteroaromatic systems; Ligand-receptor modeling studies; AR; adenosine receptor; AB-MECA; N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine; NECA; 5'-(N-ethyl-carboxa
Linking existing in vitro dermal absorption data to physicochemical properties: Contribution to the design of a weight-of-evidence approach for the safety evaluation of cosmetic ingredients with low dermal bioavailability
Keywords: محیط عملیاتی مولکولی; In silico prediction; Dermal absorption; Modelling; Bioavailability; Risk assessment; Cosmetic ingredient; Physicochemical properties; Safety evaluation; A; daily amount of product exposed to per kg body weight; CDK; Chemistry Development Kit; DA; dermal
GPR40 agonists for the treatment of type 2 diabetes mellitus: The biological characteristics and the chemical space
Keywords: محیط عملیاتی مولکولی; GPR40; G protein-coupled receptor 40; FFA1; free fatty acid receptor 1; PK; pharmacokinetic; GSIS; glucose-stimulated insulin secretion; T2DM; type 2 diabetes mellitus; IDF; International Diabetes Federation; GLP-1; glucagon-like peptide1; GIP; gastric in
Gypsy moth pheromone-binding protein-ligand interactions: pH profiles and simulations as tools for detecting polar interactions
Keywords: محیط عملیاتی مولکولی; Gypsy moth; Olfaction; Ligand interactions; Pheromone-binding protein; Homology modeling; pH profile of ligand binding; (â)-Dis; (â)-disparlure = (7S, 8R)-epoxy-2-methyloctadecane; (+)-Dis; (+)-disparlure = (7R, 8S)-epoxy-2-methyloctadecane; ANOVA
Novel Ricin Subunit Antigens With Enhanced Capacity to Elicit Toxin-Neutralizing Antibody Responses in Mice
Keywords: محیط عملیاتی مولکولی; ricin; computational biology; immunology; vaccines; protein structure; physical stability; DSC; differential scanning calorimetry; Tm; melting temperature; RA; RiVax derivative V81I/V204I; RB; RiVax derivative V81L/C171L/V204I; RC; RiVax derivative V81I/C
Structural refinement of pyrazolo[4,3-d]pyrimidine derivatives to obtain highly potent and selective antagonists for the human A3 adenosine receptor
Keywords: محیط عملیاتی مولکولی; G-protein-coupled receptors; Adenosine receptor antagonists; Pyrazolopyrimidines; Ligand-receptor modeling studies; AR; adenosine receptor; NECA; 5â²-(N-ethyl-carboxamido)adenosine; cAMP; cyclic adenosine monophosphate; Cl-IB-MECA; 2-chloro-N6-(3-iodoben
Exploring the 2- and 5-positions of the pyrazolo[4,3-d]pyrimidin-7-amino scaffold to target human A1 and A2A adenosine receptors
Keywords: محیط عملیاتی مولکولی; AR; adenosine receptor; PD; Parkinson's disease; CCPA; 2-chloro-N(6)-cyclopentyladenosine; NECA; 5â²-(N-ethyl-carboxamido)adenosine; cAMP; cyclic adenosine monophosphate; Cl-IB-MECA; 2-chloro-N6-(3-iodobenzyl)5â²-(N-methylcarbamoyl)adenosine; DPCPX; 8
In silico modelling of permeation enhancement potency in Caco-2 monolayers based on molecular descriptors and random forest
Keywords: محیط عملیاتی مولکولی; C6; sodium hexanoate; C8; sodium octanoate; c8G; octylglucoside; C10; sodium decanoate/caprate; c12PC; dodecylphosphocholine; c12GPC; dodecanoylglycerophosphocholine; c14GP; myristoylglycerophosphate; CART; classification and regression tree; CDC; chenode
Anti-osmotic and antioxidant activities of gigantol from Dendrobium aurantiacum var. denneanum against cataractogenesis in galactosemic rats
Keywords: محیط عملیاتی مولکولی; DC; diabetic cataracts; AR; aldose reductase; NO; nitric oxide; iNOS; inducible nitric oxide synthase; ARI; aldose reductase inhibitors; PBS; phosphate buffer saline; FBS; fetal bovine serum; NIH; National Institute of Health; MD; molecular docking; PDB;
Polyester monomers lack ability to bind and activate both androgenic and estrogenic receptors as determined by In Vitro and In Silico methods
Keywords: محیط عملیاتی مولکولی; A; agonist; ANN; Artificial Neural Network; AR; androgen receptor; CART; Classification and Regression Tree; CASRN; Chemical Abstracts Service Registry Number; CHDA; 1,4-cyclohexanedicarboxylic acid; CHDM; 1,4-cyclohexanedimethanol; DEG; diethylene glycol
Design, synthesis and evaluation of novel tacrine-(β-carboline) hybrids as multifunctional agents for the treatment of Alzheimer's disease
Keywords: محیط عملیاتی مولکولی; OLKLOVAJULLISR-UHFFFAOYSA-N; WUZJRHKAIFSDMM-UHFFFAOYSA-N; XKKFXCKMPXLPKK-UHFFFAOYSA-N; WKAJCZZPMZGMDI-UHFFFAOYSA-N; ZXEXKQSBZMYPAQ-UHFFFAOYSA-N; UTSQNVLOMVPCIW-YTTGMZPUSA-N; LBOYVYBBAFDIGX-NDEPHWFRSA-N; HLSFNIKGKKTOIA-TWAVRPEISA-N; HSQBZWURRKNSMR-TXMUIZFD
Benzimidazoles diminish ERE transcriptional activity and cell growth in breast cancer cells
Keywords: محیط عملیاتی مولکولی; DMEM; Dulbecco's modified Eagle's media; E2; 17β-estradiol; ER; estrogen receptor; ERE; estrogen responsive element; MOE; molecular operating environment; MEM; minimum essential medium; PgR; progesterone receptor; Breast cancer; Estrogen receptors; D
Design, synthesis and biological evaluation of novel triaryl (Z)-olefins as tamoxifen analogues
Keywords: محیط عملیاتی مولکولی; TAM; tamoxifen; ER; estrogen receptor; MOE; molecular operating environment; MTT; 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide; DMEM/F12; Dulbecco's modified Eagle medium nutrient mixture F-12; FBS; fetal bovine serum; Tamoxifen anal
Argyreia nervosa (Burm. f.): Receptor profiling of lysergic acid amide and other potential psychedelic LSD-like compounds by computational and binding assay approaches
Keywords: محیط عملیاتی مولکولی; LSA; lysergic acide amide; LSD; lysergic acid diethylamide; 5-HT; serotonin; DA; dopamine; H; histamine; M; muscarine; FDP; feature-pair distribution; MOE; Molecular Operating Environment; IDW; inverse distance weighting; Argyreia nervosa; Lysergic acid a
Antihyperglycemic and sub-chronic antidiabetic actions of morolic and moronic acids, in vitro and in silico inhibition of 11β-HSD 1
Keywords: محیط عملیاتی مولکولی; 11β-HSD; 11β-hydroxy steroid dehydrogenase type 1; MOE; Molecular Operating Environment; PDB; Protein Data Bank; RMS; Root Mean Square; GLU; glucose; CHO; cholesterol; TG; triglycerides; CBO; carbenoxolone; T2DM; type 2 diabetes; Morolic acid; Moronic a
8-(2-Furyl)adenine derivatives as A2A adenosine receptor ligands
Keywords: محیط عملیاتی مولکولی; Purinergic receptors; Adenosine receptors; Adenosine receptor antagonists; Adenine derivatives; Purine derivatives; Molecular modelling; AR; adenosine receptor; GPCR; G protein-coupled receptor; CNS; central nervous system; DMF; dimethylformamide; NBS; N-
Evaluation of structural features in fungal cytochromes P450 predicted to rule catalytic diversification
Keywords: محیط عملیاتی مولکولی; AT; aminotetralines; BFZ; bifonazole; BH; benzoheterocycles; BP; benzopyrones; CHARMM; Chemistry at HARvard Macromolecular Mechanics; CoMFA; comparative molecular field analysis; CPR; NADPH-cytochrome P450 oxidoreductase; CR; chromanes; CTZ; clotrimazole;
Discovery of novel A3 adenosine receptor ligands based on chromone scaffold
Keywords: محیط عملیاتی مولکولی; [3H]CCPA; [3H](2R,3R,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol; [3H]HEMADO; [3H] 2-(1-Hexynyl)-N6-methyladenosine; [3H]NECA; [3H]adenosine-5â²-(N-ethylcarboxamide); AR; Adenosine receptor; Arg; arginine; Asn; as
Benzimidazole inhibitors of the protein kinase CHK2: Clarification of the binding mode by flexible side chain docking and protein-ligand crystallography
Keywords: محیط عملیاتی مولکولی; ADP; adenosine diphosphate; ATM; ataxia telangiectasia mutated; ATP; adenosine triphosphate; CHK2; checkpoint kinase 2; GOLD; genetic optimisation for ligand docking; GST; glutathione S-transferase; KD; kinase domain; MOE; molecular operating environment;
Valine 44 and valine 45 of human glutathione synthetase are key for subunit stability and negative cooperativity
Keywords: محیط عملیاتی مولکولی; hGS; human glutathione synthetase; GSH; glutathione; γ-GluABA; γ-glutamyl-α-aminobutyrate; IPTG; isopropyl-1-thio-β-d-galactopyranoside; MCAC; metal chelate affinity chromatography; DSC; differential scanning calorimetry; MOE; molecular operating envi
Synthesis and pharmacological characterization of a new series of 5,7-disubstituted-[1,2,4]triazolo[1,5-a][1,3,5]triazine derivatives as adenosine receptor antagonists: A preliminary inspection of ligand-receptor recognition process
Keywords: محیط عملیاتی مولکولی; GPCRs; G protein-coupled receptors; AR; adenosine receptor; ADA; adenosine deaminase; cAMP; cyclic adenosine monophosphate; h; human; SAR; structure-affinity relationship; r; rat; DPCPX; 8-cyclopentyl-1,3-dipropyl-xanthine; CGS 21680; 2-[4-(2-carboxyeth
Identification of an imidazoline binding protein: Creatine kinase and an imidazoline-2 binding site
Keywords: محیط عملیاتی مولکولی; 2-BFI; 2-(2-benzofuranyl)2-imidazoline; BU224; 2-(4,5-dihydroimidaz-2-yl)quinoline; BU99006; 5-isothiocyanoato-2-benzofuranyl-2-imidazoline; B-CK; brain creatine kinase; CK; creatine kinase; GOLD; genetic optimisation for ligand docking; GR; glucose-respo
The case for open-source software in drug discovery
Keywords: محیط عملیاتی مولکولی; Drug Discovery; Bioinformatics; Pharmaceutical Science; Infrastructure; Application programming interfaces; Molecular operating environment; Proprietary software;