Advances in the development of SUMO specific protease (SENP) inhibitors
Keywords: غربالگری مجازی; Sumoylation; SUMO; SENP; Prostate cancer; Virtual screening
مقالات ISI غربالگری مجازی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Combined structure- and ligand-based virtual screening to evaluate caulerpin analogs with potential inhibitory activity against monoamine oxidase B
Keywords: غربالگری مجازی; Alzheimer's disease; Caulerpin; Molecular docking; Monoamine oxidase B; Virtual screening
Molecular modeling, simulation and virtual screening of MurD ligase protein from Salmonella typhimurium LT2
Keywords: غربالگری مجازی; Salmonella typhimurium LT2; MurD ligase; Molecular dynamics; Docking; Virtual screening
Designing of potential inhibitors against Staphylococcus aureus sortase A: Combined analogue and structure based approach with in vitro validation
Keywords: غربالگری مجازی; Staphylococcus aureus sortase A; Pharmacophore modeling; Virtual screening; Indole; Thiazolidine
Computer-assisted identification of novel small molecule inhibitors targeting GLUT1
Keywords: غربالگری مجازی; GLUT1 inhibitors; Warburg effect; Virtual screening; MD simulations; MM/GBSA method
Identification of apoptosis signal-regulating kinase 1 (ASK1) inhibitors among the derivatives of benzothiazol-2-yl-3-hydroxy-5-phenyl-1,5-dihydro-pyrrol-2-one
Keywords: غربالگری مجازی; ASK1; apoptosis signal-regulating kinase 1; MAPK; mitogen-activated protein kinase; ER; endoplasmic reticulum; TNF-α; tumor necrosis factor-alpha; AIP-1; ASK1-interacting protein 1; VEGF; vascular endothelial growth factor; Aβ; amyloid beta; CK2; protei
Ligand and structure-based approaches for the identification of SIRT1 activators
Keywords: غربالگری مجازی; SIRT1 activators; Pharmacophore mapping; Virtual screening; Homology modeling; Docking; In silico ADMET;
Cell-based and virtual fragment screening for adrenergic α2C receptor agonists
Keywords: غربالگری مجازی; α2C agonist; Adrenergic agonist; High concentration screening; Functional assay; Virtual screening
Virtual screening studies of Chinese medicine Coptidis Rhizoma as alpha7 nicotinic acetylcholine receptor agonists for treatment of Alzheimer’s disease
Keywords: غربالگری مجازی; Alzheimer’s disease; α7 Nicotinic acetylcholine receptor; Coptidis Rhizome; Virtual screening; Molecular docking; AutoDock
Proteome mining for drug target identification in Listeria monocytogenes strain EGD-e and structure-based virtual screening of a candidate drug target penicillin binding protein 4
Keywords: غربالگری مجازی; EGDe: Lm EGDe, Listeria monocytogenes; 4: PBP4, penicillin binding protein; PPI, protein–protein interactionProteome subtraction; Drug target; Virtual screening; Reverse docking
Novel fatty acid binding protein 4 (FABP4) inhibitors: Virtual screening, synthesis and crystal structure determination
Keywords: غربالگری مجازی; FABP4; Inhibitor; Diabetes; Virtual screening; Crystal structure
2,4-Dihydropyrano[2,3-c]pyrazole: Discovery of new lead as through pharmacophore modelling, atom-based 3D-QSAR, virtual screening and docking strategies for improved anti-HIV-1 chemotherapy
Keywords: غربالگری مجازی; Diarylaniline; HIV-1 IIIB strain; Pharmacophore; Virtual screening; 2,4-Dihydropyrano[2,3-c]pyrazole; Molecular docking
A computational design approach for virtual screening of peptide interactions across K+ channel families
Keywords: غربالگری مجازی; Homology modeling; Computational docking; Virtual screening; Ion channels; Venom peptides; Protein–protein interactions
Modeling, predicting and virtual screening of selective inhibitors of MMP-3 and MMP-9 over MMP-1 using random forest classification
Keywords: غربالگری مجازی; Matrix metalloproteinase; Selective inhibitor; Molecular descriptor; Random forest; Modeling; Virtual screening
Establishment of a screening protocol for identification of aminopeptidase N inhibitors
Keywords: غربالگری مجازی; Aminopeptidase N; Pharmacophore modeling; Virtual screening; Molecular docking;
Exploration of the structural requirements of HIV-protease inhibitors using pharmacophore, virtual screening and molecular docking approaches for lead identification
Keywords: غربالگری مجازی; HIV protease inhibitors; Pharmacophore; Molecular docking; Virtual screening
Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds
Keywords: غربالگری مجازی; Skin sensitization; QSAR; Virtual screening; Skin toxicants;
Computer-aided discovery of aminopyridines as novel JAK2 inhibitors
Keywords: غربالگری مجازی; JAK2 inhibitor; Aminopyridine; Virtual screening; Structure-based drug design; Shape-based drug design; V-shape;
Computer-aided scaffold hopping to identify a novel series of casein kinase 1 delta (CK1d) inhibitors for amyotrophic lateral sclerosis
Keywords: غربالگری مجازی; Casein kinase 1 delta (CK1d) inhibitors; Amyotrophic lateral sclerosis; Pharmacophore; Molecular docking; Virtual screening
Discovery of non-oxime reactivators using an in silico pharmacophore model of reactivators for DFP-inhibited acetylcholinesterase
Keywords: غربالگری مجازی; In silico pharmacophore model; Virtual screening; WRAIR-CIS database; Non-oxime reactivators; OP-Inhibited AChE
An integrated approach for discovery of highly potent and selective Mnk inhibitors: Screening, synthesis and SAR analysis
Keywords: غربالگری مجازی; CGP57380; Eukaryotic initiation factor 4E; Mnk inhibitors; Structure-activity relationship; Thieno[2,3-d]pyrimidine; Virtual screening;
Effective virtual screening strategy focusing on the identification of novel Bruton's tyrosine kinase inhibitors
Keywords: غربالگری مجازی; BTK inhibitor; Pharmacophore model; Virtual screening; Docking; Molecular dynamics.
Identification of potential Tpx inhibitors against pathogen-host interactions
Keywords: غربالگری مجازی; Tpx; Virtual screening; Molecular docking; Efficiency index; Substructure search
In silico studies and fluorescence binding assays of potential anti-prion compounds reveal an important binding site for prion inhibition from PrPC to PrPSc
Keywords: غربالگری مجازی; CoMFA; CoMSIA; Docking; Virtual screening; Fluorescence quenching
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening
Keywords: غربالگری مجازی; Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA); Molecular mechanics generalized Born surface area (MM-GBSA); Solvated interaction energy (SIE); Virtual screening; Molecular dynamics simulation; Progesterone receptor; Aldose reductase 2; Am
Comparative assessment of machine-learning scoring functions on PDBbind 2013
Keywords: غربالگری مجازی; Random forest; Principal component analysis; Computational docking; Scoring function; Virtual screening; Complex binding affinity
Identification of leads through in silico approaches utilizing benzylthio-1H-benzo[d]imidazol-1-yl acetic acid derivatives: A potent CRTh2 antagonist
Keywords: غربالگری مجازی; CRTh2; Pharmacophore; Virtual screening; Molecular docking; CoMFA;
Machine learning in computational docking
Keywords: غربالگری مجازی; Machine learning; Random forest; Support vector machine; Drug discovery; Computational docking; Scoring function; Virtual screening; Complex binding affinity; Ligands ranking accuracy; Force field interaction; Pharmacophore fingerprint
Constructing an atomic-resolution model of human P2X7 receptor followed by pharmacophore modeling to identify potential inhibitors
Keywords: غربالگری مجازی; P2X7 receptor antagonists; Pharmacophore model; Virtual screening; Homology modeling; Molecular dynamics simulation; Molecular docking
Biological evaluation and structural insights for design of subtype-selective peroxisome proliferator activated receptor-α (PPAR-α) agonists
Keywords: غربالگری مجازی; Molecular docking; PPAR-α; Pharmacophore; Virtual screening;
Identification of chikungunya virus nsP2 protease inhibitors using structure-base approaches
Keywords: غربالگری مجازی; Nsp2 protease; Chikungunya virus; Structure-based approaches; Molecular docking; Virtual screening; Molecular dynamics simulations;
Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling
Keywords: غربالگری مجازی; Pharmacophore modeling; Virtual screening; 3D-structures; Conformational models; Bioactivity predictions
Protein flexibility oriented virtual screening strategy for JAK2 inhibitors
Keywords: غربالگری مجازی; JAK2; Binding site flexibility; Ensemble docking; Virtual screening; Bayesian categorization;
Structure based virtual screening to identify selective phosphodiesterase 4B inhibitors
Keywords: غربالگری مجازی; COPD; Molecular docking; Phosphodiesterase; Pharmacophore; Virtual screening;
Construction of a genome-scale metabolic network of the plant pathogen Pectobacterium carotovorum provides new strategies for bactericide discovery
Keywords: غربالگری مجازی; Metabolic network; Flux balance analysis; Phenotype microarray; Virtual screening; Pectobacterium carotovorum subsp. carotovorum PC1;
Bioinformatics analyses provide insight into distant homology of the Keap1-Nrf2 pathway
Keywords: غربالگری مجازی; ADT; AutoDock Tools; ARE; antioxidant response element; BLAST; Basic Local Alignment Search Tool; DHSP; Distant Homology Search Pipeline; NTMT; NCBI Taxonomy Mapping Tool; HMM; Hidden Markov Model; HMMER3; HMM-based utility version 3; Keap1; Kelch-like EC
Identification of dual PPARα/γ agonists and their effects on lipid metabolism
Keywords: غربالگری مجازی; Type 2 diabetes; Dyslipidemia; Cholesterol and fatty acid metabolism; Pan PPAR agonists; Virtual screening;
Structure Based Library Design (SBLD) for new 1,4-dihydropyrimidine scaffold as simultaneous COX-1/COX-2 and 5-LOX inhibitors
Keywords: غربالگری مجازی; COX-2; COX-1; 5-LOX; Structure Based Library Design (SBLD); Virtual Combinatorial Library Design; Virtual screening; Docking study; 1,4-Dihydropyrimidine;
Structure-based repurposing of FDA-approved drugs as inhibitors of NEDD8-activating enzyme
Keywords: غربالگری مجازی; Virtual screening; NEDD8-activating enzyme; Repurposing; Inhibitor; Structure-based;
Screening and identification of novel compounds with potential anti-proliferative effects on gallium-resistant lung cancer through an AXL kinase pathway
Keywords: غربالگری مجازی; Gallium; AXL; Virtual screening; Gallium-resistance; Lung cancer
Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking
Keywords: غربالگری مجازی; Fragment-based drug discovery; Virtual screening; Molecular dynamics; Epigenetics; Diazepam;
Discovery of the first potent and selective Mycobacterium tuberculosis Zmp1 inhibitor
Keywords: غربالگری مجازی; WMWBBWXKVNVBAW-UHFFFAOYSA-O; HXKDFHZVIKNBSQ-DFSFMLJYSA-N; HXKDFHZVIKNBSQ-CNYBTUBUSA-N; Tuberculosis; Zmp1; Virtual screening; Enzyme inhibitors; Metalloproteases;
Virtual screening and biochemical evaluation to identify new inhibitors of mammalian target of rapamycin (mTOR)
Keywords: غربالگری مجازی; Virtual screening; mTOR; Docking; Kinase inhibitor; Anticancer agents;
Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLA2X) via fragment based virtual screening
Keywords: غربالگری مجازی; sPLA2X inhibitor; FBLG; Pharmacophore model; Virtual screening
Pharmacophore-based design, synthesis, and biological evaluation of novel 3-((3,4-dichlorophenyl)(4-substituted benzyl)amino) propanamides as cholesteryl ester transfer protein (CETP) inhibitors
Keywords: غربالگری مجازی; Cholesteryl ester transfer protein; CETP inhibitors; Pharmacophore; Virtual screening; Synthesis
Identification of p38α MAP kinase inhibitors by pharmacophore based virtual screening
Keywords: غربالگری مجازی; Cytotoxicity; Molecular docking; p38 MAP kinase; Pharmacophore modeling; Virtual screening
P1 and P1′ para-fluoro phenyl groups show enhanced binding and favorable predicted pharmacological properties: Structure-based virtual screening of extended lopinavir analogs against multi-drug resistant HIV-1 protease
Keywords: غربالگری مجازی; HIV/AIDS; HIV-1 protease; Multidrug-resistance; Protease inhibitors; Lopinavir; Virtual screening
Identification and characterization of a new reversible MAGL inhibitor
Keywords: غربالگری مجازی; Monoacylglycerol lipase inhibitors; Virtual screening; MAGL; Hydrolase;
Structure-based screening for the discovery of new carbonic anhydrase VII inhibitors
Keywords: غربالگری مجازی; Carbonic anhydrase; hCA VII; LigandScout; Structure-based pharmacophore model; Virtual screening; DockingCAs, carbonic anhydrases; CAIs, carbonic anhydrase inhibitors; HBA, H-bond acceptors; HBD, H-bond donors; H, hydrophobic group
Modeling G protein-coupled receptors in complex with biased agonists
Keywords: غربالگری مجازی; flexible docking; global conformational changes; local conformational changes; molecular dynamics; normal mode analysis; virtual screening