Keywords: مواد مخدر; Click reaction; Thioquinazolinone; Cyclooxygenase 1/cyclooxygenase 2; Lipooxygenase; Monocyte/macrophage; Docking; Drug-likeness;
مقالات ISI مواد مخدر (ترجمه نشده)
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Keywords: مواد مخدر; Pyridine; Isoniazide; Mycobabterium tuberculosis; Cytotoxicity; Drug-likeness; Docking;
Keywords: مواد مخدر; Leishmania; Click reaction; Thiosemicarbazones; Anti-folate; Drug-likeness; Ligand efficiency;
Keywords: مواد مخدر; PCP; physicochemical properties; Ro5; Lipinski rule of five; PCA; principal component analysis; AlogP; partition coefficient; GABA; gamma-aminobutyric acid; PSA; polar surface area; MR; molecular refractivity; QED; quantitative estimate of drug-likeness;
Keywords: مواد مخدر; Drug-symptom relationship; Drug-likeness; SVDD classification; Text mining; Herbal molecule;
Keywords: مواد مخدر; Drug-likeness; ADMET; Traditional Chinese medicines; Machine learning; Computer-aided drug design; Virtual screening;
Keywords: مواد مخدر; Clog P; calculated log P; DNP; dictionary of natural products; GBIF; global biodiversity information facility; HBA; hydrogen bond acceptor; HBD; hydrogen bond donor; log D; distribution coefficient; log P; partition coefficient; MWT; molecular weight;
Keywords: مواد مخدر; ADME; Absorption Distribution Metabolism Excretion; ANNs; Artificial Neural Networks; log D; octanol/water distribution coefficient; log P; octanol/water partition coefficient; PAPMA; Parallel Artificial Membrane Permeability Assay; PCA; Principal Compo
Synthesis, structures, drug-likeness, in vitro evaluation and in silico docking on novel N-benzoyl-Nâ²-phenyl thiourea derivatives
Keywords: مواد مخدر; Thiourea derivatives; Antifungal; Molecular docking; Drug-likeness;
Systems pharmacology dissection of the anti-stroke mechanism for the Chinese traditional medicine Xing-Nao-Jing
Keywords: مواد مخدر; Xing-nao-jing; Systems pharmacology; Stroke; Oxidative stress; HIF1α; XNJ; Xing-Nao-Jing; DL; Drug-likeness; BBB; Brain-blood-barrier; PPI network; Protein-protein interaction network; siRNA; Small interfering RNA; HIF; Hypoxia-inducible factor; AKT; R
Exploring the pharmacological mechanism of Yanghe Decoction on HER2-positive breast cancer by a network pharmacology approach
Keywords: مواد مخدر; ER; estrogen receptor; PGR; progesterone receptor; HER; human epidermal growth factor receptor; CAM; complementary and alternative medicine; TCM; traditional Chinese medicine; YHD; Yanghe Decoction; OB; oral bioavailability; DL; drug-likeness; PPI; protei
Multicomplex-based pharmacophore modeling coupled with molecular dynamics simulations: An efficient strategy for the identification of novel inhibitors of PfDHODH
Keywords: مواد مخدر; Malaria; Dihydroorotate dehydrogenase; Pharmacophore; Docking; Drug-likeness; Molecular dynamics;
A systems pharmacology approach to decipher the mechanism of danggui-shaoyao-san decoction for the treatment of neurodegenerative diseases
Keywords: مواد مخدر; DSS; danggui-shaoyao-san; NDs; neurodegenerative diseases; TCM; traditional Chinese medicine; AD; Alzheimer's disease; PD; Parkinson's disease; HD; Huntington's disease; ALS; amyotrophic lateral sclerosis; AIA; aspirin-intolerant asthma; PRA; Paeoniae Rad
Environmentally benign synthesis, molecular properties prediction and anti-inflammatory activity of novel isoxazolo[5,4-d]isoxazol-3-yl-aryl-methanones via vinylogous Henry nitroaldol adducts as synthons
Keywords: مواد مخدر; 6-Methylisoxazolo[5,4-d]isoxazol-3-yl-aryl-methanones; Molecular properties prediction; Drug-likeness; Anti-inflammatory activity
Benzylpiperidine variations on histamine H3 receptor ligands for improved drug-likeness
Keywords: مواد مخدر; GPCR; Histamine H3 receptor; Antagonists; Drug-likeness; Lipophilicity
Studies on molecular properties prediction and histamine H3 receptor affinities of novel ligands with uracil-based motifs
Keywords: مواد مخدر; GPCR; Histamine H3 receptor; Antagonists; Pyrimidine-2,4-(1H,3H)-dione; Drug-likeness
Synthesis, in vitro antifungal activity and in silico study of 3-(1,2,4-triazol-1-yl)flavanones
Keywords: مواد مخدر; Azole antifungals; Antifungal activity; 1,2,4-Triazole; Flavanones; Docking study; Drug-likeness
Novel imidazo[2,1-b][1,3,4]thiadiazole carrying rhodanine-3-acetic acid as potential antitubercular agents
Keywords: مواد مخدر; Imidazo[2,1-b][1,3,4]thiadiazole; Thiazolidine-2,4-diones; Rhodanine acetic acid; Drug-likeness; Antitubercular activity;
Identification of novel telomeric G-quadruplex-targeting chemical scaffolds through screening of three NCI libraries
Keywords: مواد مخدر; G-quadruplex; Duplex; DNA; Ligands; NCI Diversity Set; High throughput screen; FRET-based assay; Drug-likeness
Physicochemical profile of macrolides and their comparison with small molecules
Keywords: مواد مخدر; Drug-likeness; High-throughput screening; Lipopilicity; Macrolides; Physicochemical propertyADMET, absorption, distribution, metabolism, elimination and toxicity; AGP, α1-acid glycoprotein; AMP, artificial membrane permeability; ANOVA, one-way analysis of
Lipophilicity of novel antitumour and analgesic active 8-aryl-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione derivatives determined by reversed-phase HPLC and computational methods
Keywords: مواد مخدر; Lipophilicity; Derivatives of 8-aryl-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione; RP-HPLC; Partition coefficient, standardization; Correlation between RP-HPLC-derived lipophilicity and log Pcalc. values; Correlation between log (1/LD50) an
Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities
Keywords: مواد مخدر; Lamellarins; Lipophilicity; Drug-likeness; Physicochemical profiling; In silico descriptors; Principal components analysis (PCA)
Molecular properties prediction, synthesis and antimicrobial activity of some newer oxadiazole derivatives
Keywords: مواد مخدر; 1,3,4-Oxadiazole; Molecular properties prediction; Lipinski-Rule of 5; Drug-likeness; Antimicrobial screening;
Computational identification of bioactive natural products by structure activity relationship
Keywords: مواد مخدر; Natural product; Structural activity relationship; Bioactive natural compound-likeness; Drug-likeness; Statistical learning
Design, synthesis and biological evaluation of novel quinazoline derivatives as potential antitumor agents: Molecular docking study
Keywords: مواد مخدر; Synthesis; Quinazoline; Antitumor; Drug-likeness; Molecular docking
Lipophilicity and antiproliferative activity profiling of 2-benzylidencycloalkanones
Keywords: مواد مخدر; Cycloalkanone; Molecular library; Lipophilicity; Retention factor; CLOGP calculation; Drug-likeness; Antiproliferative screening; QSAR