BPIC: A novel anti-tumor lead capable of inhibiting inflammation and scavenging free radicals
Keywords: داکت; Docking; Anti-tumor activity; Anti-inflammation; Free radical; Lead;
مقالات ISI داکت (ترجمه نشده)
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The catechol-O-methyltransferase inhibitory potential of Z-vallesiachotamine by in silico and in vitro approaches
Keywords: داکت; Monoterpene indole alkaloids; Vallesiachotamine; Catechol-O-methyltransferase; Docking; Neurodegenerative diseases
Use of molecular modeling aided design to dial out hERG liability in adenosine A2A receptor antagonists
Keywords: داکت; Adenosine A2A receptor; hERG; MK-499; Docking; Superposition; Transformation
The new immunosuppressant, isogarcinol, binds directly to its target enzyme calcineurin, unlike cyclosporin A and tacrolimus
Keywords: داکت; Isogarcinol; Calcineurin; Isothermal titration calorimetry; Fluorescence spectroscopy; Docking
Characterization of the interaction between Escherichia coli topoisomerase IV E subunit and an ATP competitive inhibitor
Keywords: داکت; Antibacterial agents; 19F NMR; Drug design; Docking; Topoisomerase;
Insights on the role of boron containing moieties in the design of new potent and efficient agonists targeting the β2 adrenoceptor
Keywords: داکت; Bronchodilator; Boron; Guinea pig; Docking; β2 adrenoceptor agonist; GPCRs;
In silico evaluation of human small heat shock protein HSP27: Homology modeling, mutation analyses and docking studies
Keywords: داکت; Heat-shock proteins; HSP27 inhibitors; HSPB1; Docking; Homology modeling;
Investigation of Pseudomonas aeruginosa quorum-sensing signaling system for identifying multiple inhibitors using molecular docking and structural analysis methodology
Keywords: داکت; Docking; NSAID; Pseudomonas aeruginosa; Quorum sensing; Biofilm
Synthesis, structure, biochemical, and docking studies of a new dinitrosyl iron complex [Fe2(μ-SC4H3SCH2)2(NO)4]
Keywords: داکت; SCVHHRBXEYNBOE-UHFFFAOYSA-N; MUMZCWKTUKINDZ-UHFFFAOYSA-NDinitrosyl iron complex; X-ray; DFT; NO donors; Caspase-3 inhibition; Docking
In vitro and in silico evaluation of twelve newly-synthesized 1-acetamide-5-methoxy-2-oxindoles as 5-Ht7 receptor ligands
Keywords: داکت; 2-Oxindoles; Serotonin; Docking; NICS; Pharmacophore model
Structure versus function—The impact of computational methods on the discovery of specific GPCR–ligands
Keywords: داکت; G-protein coupled receptors; Molecular modeling; In silico tools; Computational drug design; Docking; Molecular dynamics; 3D pharmacophore modeling; GPCR
3D-QSAR and molecular modeling studies on 2,3-dideoxy hexenopyranosid-4-uloses as anti-tubercular agents targeting alpha-mannosidase
Keywords: داکت; Homology modeling; Docking; Molecular dynamics; CoMFA; CoMSIA; Hierarchical clustering
Synthesis of nitro(benzo)thiazole acetamides and in vitro antiprotozoal effect against amitochondriate parasites Giardia intestinalis and Trichomonas vaginalis
Keywords: داکت; FLOHIGPNCSUOSS-UHFFFAOYSA-N; JHRSUTPQYMUNBB-UHFFFAOYSA-NGiardia; Nitazoxanide; Docking; Aldolase
Design and discovery of 2-(4-(1H-tetrazol-5-yl)-1H-pyrazol-1-yl)-4-(4-phenyl)thiazole derivatives as cardiotonic agents via inhibition of PDE3
Keywords: داکت; Synthesis; Cardiotonic; PDE3; Docking; Toxicity study
Virtual screening studies to identify novel inhibitors for Sigma F protein of Mycobacterium tuberculosis
Keywords: داکت; Mycobacterium tuberculosis; Sigma factor F protein; Virtual screening; Docking
Design, synthesis and biological evaluation of hydroxy substituted amino chalcone compounds for antityrosinase activity in B16 cells
Keywords: داکت; Hyperpigmentation; Melanin; Cytotoxic; Tyrosinase inhibitor; Docking;
Structure of a Kunitz-type potato cathepsin D inhibitor
Keywords: داکت; Potato cathepsin D inhibitor; Kunitz-type protease inhibitor; Protein X-ray structure; Reactive-site loop; Docking;
Molecular docking study, synthesis and biological evaluation of Mannich bases as Hsp90 inhibitors
Keywords: داکت; Hsp90; Mannich base; Docking;
The QSAR and docking calculations of fullerene derivatives as HIV-1 protease inhibitors
Keywords: داکت; Docking; Fullerene; HIV-1 protease inhibitors; Hydroxymethylcarbonyl group; PM3; QSAR
Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation
Keywords: داکت; HIV; gp41; Docking; Virtual screening; Footprint similarity; DOCK
Design, synthesis, pharmacological characterization of a fluorescent agonist of the P2Y14 receptor
Keywords: داکت; DXQJLXWZLNCEJX-VBCGWZPHSA-N; BODIPY; boron-dipyrromethene; cAMP; 3â²,5â²-cyclic adenosine monophosphate; CHO; Chinese hamster ovary; COMU; [[(Z)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium hexafluorophosphate;
Interaction of coumarin with calf thymus DNA: Deciphering the mode of binding by in vitro studies
Keywords: داکت; Coumarin; DNA binding; Docking; Ct-DNA; calf thymus DNA; EB; ethidium bromide; AO; acridine orange;
FT-IR and Raman spectroscopic and DFT studies of anti-cancer active molecule N-{(meta-ferrocenyl) Benzoyl} – l-Alanine – Glycine ethyl ester
Keywords: داکت; FT-Raman; FTIR; Density functional theory; Intramolecular charge transfer; Natural bond orbital analysis; Docking
Sulfonamide derivatives containing dihydropyrazole moieties selectively and potently inhibit MMP-2/MMP-9: Design, synthesis, inhibitory activity and 3D-QSAR analysis
Keywords: داکت; Sulfonamide derivatives; Anticancer; MMP-2/MMP-9; Docking; 3D-QSAR;
Discovery of bicyclic pyrazoles as class III histone deacetylase SIRT1 and SIRT2 inhibitors
Keywords: داکت; DJSXAFBEVHGPLR-UHFFFAOYSA-N; Sirtuin; SIRT; Inhibitor; Pyrazole; Docking;
Biomechanical comparison of graft fixation at 30° and 90° of elbow flexion for ulnar collateral ligament reconstruction by the docking technique
Keywords: داکت; Basic Science; BiomechanicsUCL reconstruction; ulnar collateral ligament; elbow; docking; biomechanics of ligament; cadaver study
Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide
Keywords: داکت; MPET; FT-IR; FT-Raman; Docking; Crystallography
Study of mechanism of interaction of truncated isoniazid–nicotinamide adenine dinucleotide adduct against multiple enzymes of Mycobacterium tuberculosis by a computational approach
Keywords: داکت; Catalytic triad; Docking; Isoniazid; Truncated INH–NAD adduct
Molecular modeling, simulation and virtual screening of MurD ligase protein from Salmonella typhimurium LT2
Keywords: داکت; Salmonella typhimurium LT2; MurD ligase; Molecular dynamics; Docking; Virtual screening
Combined experimental (FT-IR, UV-visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin
Keywords: داکت; Phomarin; Vibrational analysis; FT-IR; UV-visible spectra; NMR; Docking;
FT-IR, FT-Raman, UV, NMR spectra and molecular structure investigation of (E)-2-(3-chloropyrazin-2-yl)-1-(3-ethyl-2, 6-diphenyl piperidin-4-ylidene) hydrazine: A combined experimental and theoretical study
Keywords: داکت; TED; Docking; HOMO; LUMO; NBO and hyperpolarizability;
α-synuclein dimer structures found from computational simulations
Keywords: داکت; Docking; Molecular dynamics; MMGBSA; Alpha-synuclein; Alzheimers; Neurodegenerative disease
Andrographolide: A potent antituberculosis compound that targets Aminoglycoside 2′-N-acetyltransferase in Mycobacterium tuberculosis
Keywords: داکت; Tuberculosis; Antimycobacterial activity; Andrographolide; Drug target; Docking; Molecular simulation
Identification and in silico prediction of metabolites of the model compound, tebufenozide by human CYP3A4 and CYP2C19
Keywords: داکت; CYP, cytochrome P450; HLM, human liver microsome; RLM, rat liver microsome; DFT, density functional theory; NADPH, β-nicotinamide adenine dinucleotide phosphate reduced tetrasodium salt; tR, Retention timeCYP3A4; CYP2C19; Tebufenozide metabolites; Docking
QSAR based docking studies of marine algal anticancer compounds as inhibitors of protein kinase B (PKBβ)
Keywords: داکت; Marine algae; QSAR; Anticancer activity; Docking; Protein kinase B; In silico ADMET; Callophycin A; Callophycin A (PubChem CID: 57399101); Prevezol C (PubChem CID: 10046593); Caespitol (PubChem CID: 14314413);
Ligand and structure-based approaches for the identification of SIRT1 activators
Keywords: داکت; SIRT1 activators; Pharmacophore mapping; Virtual screening; Homology modeling; Docking; In silico ADMET;
Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study
Keywords: داکت; OPFRs; organophosphate flame retardants; TCEP; Tris(2-chloroethyl)phosphate; TCPP; Tris(2-chloroisopropyl)phosphate; TPrP; Tris(2-chloroisopropyl)phosphate; DnBP; di-n-butylphosphate; TEHP; Tris(2-ethylhexyl)phosphate; TPhP; triphenylphosphate; TEP; triet
QSAR and molecular mechanism analysis of N-substituted oseltamivir derivatives as potent avian influenza H5N1 neuraminidase inhibitors
Keywords: داکت; Avian influenza; QSAR; N-substituted oseltamivir derivatives; Neuraminidase; Inhibitors; Docking;
Relative pose estimation of satellites using PMD-/CCD-sensor data fusion
Keywords: داکت; Photonic Mixer Device (PMD); Time of flight (ToF); Rendezvous; Docking; Pose estimation; Sensor data fusion;
Novel fluoroalkyl derivatives of selective kappa opioid receptor antagonist JDTic: Design, synthesis, pharmacology and molecular modeling studies
Keywords: داکت; Kappa opioid receptor; JDTic; (3R,4R)-3,4-dimethyl-4-(3-hydroxyphenyl)piperidine; Selectivity; Docking
2,4-dihydroxy benzaldehyde derived Schiff bases as small molecule Hsp90 inhibitors: Rational identification of a new anticancer lead
Keywords: داکت; Hsp90; Anticancer; Docking; Malachite green; MTT
Solid phase synthesis, NMR structure determination of α-KTx3.8, its in silico docking to Kv1.x potassium channels, and electrophysiological analysis provide insights into toxin-channel selectivity
Keywords: داکت; Scorpion toxin; NMR; Solid phase synthesis; Potassium channel inhibitor; Docking; TEVC method;
Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis
Keywords: داکت; Bacillus anthracis; Inhibitors; Docking; Molecular dynamics; Biological warfare
Malonate-based inhibitors of mammalian serine racemase: Kinetic characterization and structure-based computational study
Keywords: داکت; NMDA receptor; Pyridoxal-5′-phosphate-dependent enzyme; Human/mouse serine racemase; Malonate-based inhibitors; Semiempirical quantum mechanical calculations; Docking; Water thermodynamicsMD, molecular dynamics; NMDAR, N-methyl-d-aspartate receptor; PLP,
Folding and binding energy of a calmodulin-binding cell antiproliferative peptide
Keywords: داکت; Peptide modelling; Peptide binding; Docking; Drug design; Molecular dynamics simulation
Structural insight of glitazone for hepato-toxicity: Resolving mystery by PASS
Keywords: داکت; Troglitazone; Glitazone; PASS; Apoptosis; Docking; Immunoblot analysis
Identification of novel allosteric modulator binding sites in NMDA receptors: A molecular modeling study
Keywords: داکت; N-methyl-d-aspartate receptors (NMDARs); Allosteric modulators; Molecular modeling; Docking; Modulator binding sites (MBSs)
Design, synthesis and docking studies of novel thienopyrimidine derivatives bearing chromone moiety as mTOR/PI3Kα inhibitors
Keywords: داکت; Thienopyrimidine; Chromone; Synthesis; Docking; mTOR; PI3Kα; Cytotoxicity
Novel insights into structure–function mechanism and tissue-specific expression profiling of full-length dxr gene from Cymbopogon winterianus
Keywords: داکت; Citronella; DXR; Molecular modelling; Molecular dynamics simulation; Docking
Marine steroids as potential anticancer drug candidates: In silico investigation in search of inhibitors of Bcl-2 and CDK-4/Cyclin D1
Keywords: داکت; Echinoderms; Marine steroids; Anticancer drug candidate; Bcl-2; CDK-4/Cyclin D1; Docking;