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QSAR and Chemical Read-Across Analysis of 370 Potential MGMT Inactivators to Identify the Structural Features Influencing Inactivation Potency.
- Published in:
- Pharmaceutics, 2023, v. 15, n. 8, p. 2170, doi. 10.3390/pharmaceutics15082170
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- Article
Design, Synthesis and Anti-HIV Integrase Evaluation of 1,2,3- Triazol-4-yl-substituted 1,4-Dihydro-4-oxo-1,5-napthyridine- 3-carboxylic Acids.
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- Chinese Journal of Chemistry, 2009, v. 27, n. 5, p. 953, doi. 10.1002/cjoc.200990162
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- Article
Production of polycyclic aromatic hydrocarbon metabolites from a peroxynitrite/iron(III) porphyrin biomimetic model and their mutagenicities.
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- Environmental Toxicology & Chemistry, 2011, v. 30, n. 3, p. 723, doi. 10.1002/etc.430
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- Publication type:
- Article
Structural Basis for Low-Affinity Binding of Non-R2 Carboxylate-Substituted Tricyclic Quinoline Analogs to CK2α: Comparative Molecular Dynamics Simulation Studies.
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- Chemical Biology & Drug Design, 2015, v. 85, n. 2, p. 189, doi. 10.1111/cbdd.12372
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- Article
Structural Features Underlying Selective Inhibition of GSK3β by Dibromocantharelline: Implications for Rational Drug Design.
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- Chemical Biology & Drug Design, 2011, v. 77, n. 3, p. 199, doi. 10.1111/j.1747-0285.2010.01069.x
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- Publication type:
- Article
Synthesis, Biological Evaluation and Molecular Modeling Studies of N-aryl-2-arylthioacetamides as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors.
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- Chemical Biology & Drug Design, 2010, v. 76, n. 4, p. 330, doi. 10.1111/j.1747-0285.2010.01017.x
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- Publication type:
- Article
Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 16, p. 8557, doi. 10.3390/ijms22168557
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- Article
Reductive Activity and Mechanism of Hypoxia- Targeted AGT Inhibitors: An Experimental and Theoretical Investigation.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 24, p. 6308, doi. 10.3390/ijms20246308
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- Article
QSAR and Classification Study on Prediction of Acute Oral Toxicity of N-Nitroso Compounds.
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- International Journal of Molecular Sciences, 2018, v. 19, n. 10, p. 3015, doi. 10.3390/ijms19103015
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- Article
Insights into the Impact of Linker Flexibility and Fragment Ionization on the Design of CK2 Allosteric Inhibitors: Comparative Molecular Dynamics Simulation Studies.
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- International Journal of Molecular Sciences, 2018, v. 19, n. 1, p. 111, doi. 10.3390/ijms19010111
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- Publication type:
- Article
The rat acute oral toxicity of trifluoromethyl compounds (TFMs): a computational toxicology study combining the 2D-QSTR, read-across and consensus modeling methods.
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- Archives of Toxicology, 2024, v. 98, n. 7, p. 2213, doi. 10.1007/s00204-024-03739-w
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- Publication type:
- Article
DFT investigations of phosphotriesters hydrolysis in aqueous solution: a model for DNA single strand scission induced by N-nitrosoureas.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 647, doi. 10.1007/s00894-012-1592-z
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- Article
Correction to: Human papillomavirus type 18 oncoproteins exert their oncogenicity in esophageal and tongue squamous cell carcinoma cell lines distinctly.
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- 2019
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- Publication type:
- journal article
Human papillomavirus type 18 oncoproteins exert their oncogenicity in esophageal and tongue squamous cell carcinoma cell lines distinctly.
- Published in:
- 2019
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- Publication type:
- journal article
1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure.
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- ChemPhysChem, 2016, v. 17, n. 11, p. 1623, doi. 10.1002/cphc.201600051
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- Article
Prototypical metal–oxo bonds: the reactions of Cr(PF3)6, Fe(PF3)5, and Ni(PF3)4 with oxygen.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 4, p. 1, doi. 10.1007/s00214-015-1643-5
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- Article
Comparative theoretical investigation of the formation of DNA interstrand crosslinks induced by two kinds of Af-nitroso compounds: nitrosoureas and nitrosamines.
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- Journal of Physical Organic Chemistry, 2012, v. 25, n. 12, p. 1153, doi. 10.1002/poc.2970
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- Article
Down-Regulation of Inpp5e Associated With Abnormal Ciliogenesis During Embryonic Neurodevelopment Under Inositol Deficiency.
- Published in:
- Frontiers in Neurology, 2021, v. 11, p. N.PAG, doi. 10.3389/fneur.2021.579998
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- Article
Influence of the Expression Level of O<sup>6</sup>-Alkylguanine-DNA Alkyltransferase on the Formation of DNA Interstrand Crosslinks Induced by Chloroethylnitrosoureas in Cells: A Quantitation Using High-Performance Liquid Chromatography-Mass Spectrometry.
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- PLoS ONE, 2015, v. 10, n. 3, p. 1, doi. 10.1371/journal.pone.0121225
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- Publication type:
- Article
N-glycoproteome Analysis of the Secretome of Human Metastatic Hepatocellular Carcinoma Cell Lines Combining Hydrazide Chemistry, HILIC Enrichment and Mass Spectrometry.
- Published in:
- PLoS ONE, 2013, v. 8, n. 12, p. 1, doi. 10.1371/journal.pone.0081921
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- Article
Quantification of Epstein-Barr Virus DNA in Patients with Idiopathic Orbital Inflammatory Pseudotumor.
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- PLoS ONE, 2013, v. 8, n. 1, p. 1, doi. 10.1371/journal.pone.0050812
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- Publication type:
- Article
SAR and temperature distribution in the rat head model exposed to electromagnetic field radiation by 900 MHz dipole antenna.
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- Australasian Physical & Engineering Sciences in Medicine, 2013, v. 36, n. 2, p. 251, doi. 10.1007/s13246-013-0202-4
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- Publication type:
- Article
Synthesis of 1,4-Diazabutadienes (= N, N′-Ethane-1,2-diylidenebis[amines]) by Grinding.
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- Helvetica Chimica Acta, 2011, v. 94, n. 1, p. 159, doi. 10.1002/hlca.201000155
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- Publication type:
- Article
The Potential of Lonidamine in Combination with Chemotherapy and Physical Therapy in Cancer Treatment.
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- Cancers, 2020, v. 12, n. 11, p. 3332, doi. 10.3390/cancers12113332
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- Article
Tumor Energy Metabolism and Potential of 3-Bromopyruvate as an Inhibitor of Aerobic Glycolysis: Implications in Tumor Treatment.
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- Cancers, 2019, v. 11, n. 3, p. 317, doi. 10.3390/cancers11030317
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- Publication type:
- Article
Quantification of DNA interstrand crosslinks induced by ACNU in NIH/3T3 and L1210 cells using high-performance liquid chromatography/electrospray ionization tandem mass spectrometry.
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- Rapid Communications in Mass Spectrometry: RCM, 2014, v. 28, n. 5, p. 439, doi. 10.1002/rcm.6800
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- Article
Identification of Pharmacophoric Fragments of DYRK1A Inhibitors Using Machine Learning Classification Models.
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- Molecules, 2022, v. 27, n. 6, p. 1753, doi. 10.3390/molecules27061753
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- Publication type:
- Article
Relationship between the molecular structure and the anticancer activity of N-(2-chloroethyl)- N′-cyclohexyl- N-nitrosoureas: A theoretical investigation.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 747, doi. 10.1002/qua.23042
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- Article
Association Between a 45-bp 3′Untranslated Insertion/Deletion Polymorphism in Exon 8 of UCP2 Gene and Neural Tube Defects in a High-Risk Area of China.
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- Reproductive Sciences, 2011, v. 18, n. 6, p. 556, doi. 10.1177/1933719110393026
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- Article
Machine Learning Models for the Classification of CK2 Natural Products Inhibitors with Molecular Fingerprint Descriptors.
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- Processes, 2021, v. 9, n. 11, p. 2074, doi. 10.3390/pr9112074
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- Article
Theoretical investigation of reactivities of amines in the N-nitrosation reactions by NO.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 669, doi. 10.1007/s00894-010-0750-4
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- Publication type:
- Article
Structural basis for decreased affinity of Emodin binding to Val66-mutated human CK2α as determined by molecular dynamics.
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- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 771, doi. 10.1007/s00894-009-0582-2
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- Article
Quantification of.
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- Rapid Communications in Mass Spectrometry: RCM, 2011, v. 25, n. 14, p. 2027, doi. 10.1002/rcm.5064
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- Article
Role of polycyclic aromatic hydrocarbons as a co-factor in human papillomavirus-mediated carcinogenesis.
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- 2019
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- Publication type:
- journal article
Evaluation of the Protective Effects of Chinese Herbs against Biomolecule Damage Induced by Peroxynitrite.
- Published in:
- Bioscience, Biotechnology & Biochemistry, 2010, v. 74, n. 7, p. 1350, doi. 10.1271/bbb.90914
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- Publication type:
- Article
Intrinsic disorder in protein domains contributes to both organism complexity and clade-specific functions.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-82656-9
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- Publication type:
- Article
Metabolic Activation and Carcinogenesis of Tobacco-Specific Nitrosamine N'-Nitrosonornicotine (NNN): A Density Function Theory and Molecular Docking Study.
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- International Journal of Environmental Research & Public Health, 2019, v. 16, n. 2, p. 178, doi. 10.3390/ijerph16020178
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- Publication type:
- Article
Chemopreventive Role of Apigenin against the Synergistic Carcinogenesis of Human Papillomavirus and 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone.
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- Biomedicines, 2020, v. 8, n. 11, p. 472, doi. 10.3390/biomedicines8110472
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- Publication type:
- Article
A multi-functional hypoxia/esterase dual stimulus responsive and hyaluronic acid-based nanomicelle for targeting delivery of chloroethylnitrosouea.
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- Journal of Nanobiotechnology, 2023, v. 21, n. 1, p. 1, doi. 10.1186/s12951-023-02062-3
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- Publication type:
- Article
Identification and Biological Evaluation of CK2 Allosteric Fragments through Structure-Based Virtual Screening.
- Published in:
- Molecules, 2020, v. 25, n. 1, p. 237, doi. 10.3390/molecules25010237
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- Article
In Silico Prediction of O6-Methylguanine-DNA Methyltransferase Inhibitory Potency of Base Analogs with QSAR and Machine Learning Methods.
- Published in:
- Molecules, 2018, v. 23, n. 11, p. 2892, doi. 10.3390/molecules23112892
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- Publication type:
- Article
Exploring the Pivotal Role of the CK2 Hinge Region Sub-Pocket in Binding with Tricyclic Quinolone Analogues by Computational Analysis.
- Published in:
- Molecules, 2017, v. 22, n. 5, p. 840, doi. 10.3390/molecules22050840
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- Publication type:
- Article
Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking.
- Published in:
- Molecules, 2016, v. 21, n. 7, p. 823, doi. 10.3390/molecules21070823
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- Publication type:
- Article
Metabolic Transformation of Indeno[1,2,3- cd]pyrene and Toxicities of Its Metabolites.
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- Bulletin of Environmental Contamination & Toxicology, 2015, v. 94, n. 1, p. 112, doi. 10.1007/s00128-014-1411-6
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- Publication type:
- Article
Identification of Nitration Sites by Peroxynitrite on p16 Protein.
- Published in:
- Protein Journal, 2012, v. 31, n. 5, p. 393, doi. 10.1007/s10930-012-9414-9
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- Publication type:
- Article
Sal synthase induced cytotoxicity of PC12 cells through production of the dopamine metabolites salsolinol and N-methyl-salsolinol.
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- Journal of Integrative Neuroscience, 2022, v. 21, n. 2, p. 1, doi. 10.31083/j.jin2102071
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- Article
The reactions of Cr(CO)<sub>6</sub>, Fe(CO)<sub>5</sub>, and Ni(CO)<sub>4</sub> with O<sub>2</sub> yield viable oxo-metal carbonyls.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 13, p. 998, doi. 10.1002/jcc.23585
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- Article