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Effect of Deep Eutectic System (DES) on Oral Bioavailability of Celecoxib: In Silico, In Vitro, and In Vivo Study.
- Published in:
- Pharmaceutics, 2023, v. 15, n. 9, p. 2351, doi. 10.3390/pharmaceutics15092351
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- Publication type:
- Article
3D-QSAR and Molecular Docking Studies on 3-Anilino-4-Arylmaleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors.
- Published in:
- Chemical Biology & Drug Design, 2012, v. 79, n. 4, p. 560, doi. 10.1111/j.1747-0285.2011.01291.x
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- Publication type:
- Article
Shape- and Chemical Feature-Based 3D-Pharmacophore Model Generation and Virtual Screening: Identification of Potential Leads for P. falciparum DHFR Enzyme Inhibition.
- Published in:
- Chemical Biology & Drug Design, 2010, v. 75, n. 1, p. 115, doi. 10.1111/j.1747-0285.2009.00908.x
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- Publication type:
- Article
Drug metabolism.
- Published in:
- Resonance: Journal of Science Education, 2014, v. 19, n. 3, p. 259, doi. 10.1007/s12045-014-0031-0
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- Publication type:
- Article
Identification of CYP3A4 inhibitors as potential anti-cancer agents using pharmacoinformatics approach.
- Published in:
- Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05538-z
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- Publication type:
- Article
Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations.
- Published in:
- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04707-2
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- Publication type:
- Article
Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1865, doi. 10.1007/s00894-012-1743-2
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- Publication type:
- Article
CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 709, doi. 10.1007/s00894-011-1105-5
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- Publication type:
- Article
Investigation of Potential Glycogen Synthase Kinase 3 Inhibitors Using Pharmacophore Mapping and Virtual Screening.
- Published in:
- Chemical Biology & Drug Design, 2006, v. 68, n. 3, p. 154, doi. 10.1111/j.1747-0285.2006.00430.x
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- Publication type:
- Article
Research expedition of Prof. Eluvathingal D. Jemmis.
- Published in:
- 2012
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- Publication type:
- Editorial
Tautomerism in drugs with benzimidazole carbamate moiety: an electronic structure analysis.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1160-8
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- Publication type:
- Article
Identification of Guanosine 5′-diphosphate as Potential Iron Mobilizer: Preventing the Hepcidin-Ferroportin Interaction and Modulating the Interleukin-6/Stat-3 Pathway.
- Published in:
- Scientific Reports, 2017, p. 40097, doi. 10.1038/srep40097
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- Publication type:
- Article
Nanoquinacrine induced apoptosis in cervical cancer stem cells through the inhibition of hedgehog-GLI1 cascade: Role of GLI-1.
- Published in:
- Scientific Reports, 2016, p. 20600, doi. 10.1038/srep20600
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- Publication type:
- Article
Metformin and glitazones: does similarity in biomolecular mechanism originate from tautomerism in these drugs?
- Published in:
- Journal of Physical Organic Chemistry, 2008, v. 21, n. 1, p. 30, doi. 10.1002/poc.1273
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- Publication type:
- Article
Ab initio study on N,N′,N″-triaminoguanidine.
- Published in:
- Journal of Physical Organic Chemistry, 2007, v. 20, n. 12, p. 1072, doi. 10.1002/poc.1256
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- Publication type:
- Article
Electronic structure of N-sulfenylimines.
- Published in:
- Journal of Physical Organic Chemistry, 2003, v. 16, n. 3, p. 183, doi. 10.1002/poc.592
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- Publication type:
- Article
Theoretical studies on the S-N interaction in sulfinamides.
- Published in:
- Journal of Physical Organic Chemistry, 2002, v. 15, n. 4, p. 197, doi. 10.1002/poc.465
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- Publication type:
- Article
Tandem Oxidative Cyclocondensation towards 2,3‐Disubstituted Quinazolinones in the Presence of [Bmim][BF<sub>4</sub>] and Iodine.
- Published in:
- European Journal of Organic Chemistry, 2019, v. 2019, n. 34, p. 5887, doi. 10.1002/ejoc.201900969
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- Publication type:
- Article
Enols, Diamino Enols, and Breslow Intermediates: A Comparative Quantum Chemical Analysis.
- Published in:
- European Journal of Organic Chemistry, 2019, v. 2019, n. 14, p. 2481, doi. 10.1002/ejoc.201801817
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- Publication type:
- Article
HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction.
- Published in:
- Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800046
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- Publication type:
- Article
Contrasting Structures of Pyramidal Carbocations and Their Silicon Analogues.
- Published in:
- Angewandte Chemie International Edition, 1993, v. 32, n. 6, p. 865, doi. 10.1002/anie.199308651
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- Publication type:
- Article
Carbones: divalent C(0) compounds.
- Published in:
- Current Science (00113891), 2010, v. 99, n. 4, p. 425
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- Publication type:
- Article
Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis $$(\mathbf{MPDS}^{\mathbf{TB}})$$.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 5, p. 515, doi. 10.1007/s12039-017-1268-4
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- Publication type:
- Article
Carbene →N Coordination Bonds in Drugs: A Quantum Chemical Study.
- Published in:
- Journal of Chemical Sciences, 2016, v. 128, n. 10, p. 1607, doi. 10.1007/s12039-016-1173-2
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- Publication type:
- Article
Cancer pharmacoinformatics: Databases and analytical tools.
- Published in:
- Functional & Integrative Genomics, 2024, v. 24, n. 5, p. 1, doi. 10.1007/s10142-024-01445-5
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- Publication type:
- Article
N‐heterocyclic carbene ligated oximes: Exploring the electronic structure and properties.
- Published in:
- International Journal of Quantum Chemistry, 2022, v. 122, n. 13, p. 1, doi. 10.1002/qua.26907
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- Publication type:
- Article
Electronic structure and conformational analysis of P218: An antimalarial drug candidate.
- Published in:
- International Journal of Quantum Chemistry, 2016, v. 116, n. 18, p. 1362, doi. 10.1002/qua.25189
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- Publication type:
- Article
Does N‐terminal huntingtin function as a ‘holdase’ for inhibiting cellular protein aggregation?
- Published in:
- FEBS Journal, 2018, v. 285, n. 10, p. 1791, doi. 10.1111/febs.14457
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- Publication type:
- Article
Can Remote N‐Heterocyclic Carbenes Coordinate with Main Group Elements? Synthesis, Structure, and Quantum Chemical Analysis of N<sup>+</sup>‐Centered Complexes.
- Published in:
- Chemistry - A European Journal, 2018, v. 24, n. 24, p. 6418, doi. 10.1002/chem.201705999
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- Publication type:
- Article
Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 657, doi. 10.1007/s00894-010-0756-y
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- Publication type:
- Article
Minimum requirements of hydrophobic and hydrophilic features in cationic peptide antibiotics (CPAs): pharmacophore generation and validation with cationic steroid antibiotics (CSAs).
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 4, p. 265, doi. 10.1007/s00894-008-0268-1
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- Publication type:
- Article
Design of Benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: a combined de novo design and docking analysis.
- Published in:
- Journal of Molecular Modeling, 2008, v. 14, n. 3, p. 215, doi. 10.1007/s00894-007-0263-y
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- Publication type:
- Article
3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 4, p. 519, doi. 10.1007/s00894-007-0173-z
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- Publication type:
- Article
Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 28, p. 2409, doi. 10.1002/jcc.27451
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- Publication type:
- Article
The importance of four‐membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 346, doi. 10.1002/jcc.26935
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- Publication type:
- Article
Divalent N<sup>I</sup> Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods.
- Published in:
- Journal of Computational Chemistry, 2020, v. 41, n. 31, p. 2624, doi. 10.1002/jcc.26417
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- Publication type:
- Article
New leads for selective GSK-3 inhibition: pharmacophore mapping and virtual screening studies.
- Published in:
- Journal of Computer-Aided Molecular Design, 2006, v. 20, n. 1, p. 55, doi. 10.1007/s10822-006-9036-4
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- Publication type:
- Article
3D QSAR studies on amphiphilic indoles for antimycobacterial activity.
- Published in:
- Journal of Biochemical & Molecular Toxicology, 2021, v. 35, n. 3, p. 1, doi. 10.1002/jbt.22675
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- Publication type:
- Article
Inclusion complexes of noscapine in β-cyclodextrin offer better solubility and improved pharmacokinetics.
- Published in:
- Cancer Chemotherapy & Pharmacology, 2010, v. 65, n. 3, p. 537, doi. 10.1007/s00280-009-1060-3
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- Publication type:
- Article
Metal-free Intermolecular Hydrophenoxylation of Aryl Alkynes.
- Published in:
- Asian Journal of Organic Chemistry, 2016, v. 5, n. 2, p. 213, doi. 10.1002/ajoc.201500479
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- Publication type:
- Article
Nucleophilic Addition versus S<sub>N</sub>Ar Study: Chemo-, Regio- and Stereoselective Hydrothiolation of Haloaryl Alkynes over S-Arylation of Aryl Halides.
- Published in:
- Asian Journal of Organic Chemistry, 2015, v. 4, n. 9, p. 894, doi. 10.1002/ajoc.201500239
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- Publication type:
- Article
Mutational and Structural Analysis of Conserved Residues in Ribose-5-Phosphate Isomerase B from Leishmania donovani: Role in Substrate Recognition and Conformational Stability.
- Published in:
- PLoS ONE, 2016, v. 11, n. 3, p. 1, doi. 10.1371/journal.pone.0150764
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- Publication type:
- Article
Copper (I) Catalysed Tandem C−C and C−N Bond Cleavage of N‐Fused Imidazoles towards the Synthesis of N‐pyridinylamides.
- Published in:
- ChemistrySelect, 2023, v. 8, n. 13, p. 1, doi. 10.1002/slct.202204845
- By:
- Publication type:
- Article
Microwave‐Induced Synthesis of Pyridine Based Schiff Bases and Their Applications as Efficient Antimicrobial Textile Dyeing Agents: Experimental and Theoretical Approach.
- Published in:
- ChemistrySelect, 2022, v. 7, n. 45, p. 1, doi. 10.1002/slct.202203109
- By:
- Publication type:
- Article
Electronic Structure Analysis and Synthesis of Nitroso N‐Heterocyclic Imines.
- Published in:
- ChemistrySelect, 2022, v. 7, n. 43, p. 1, doi. 10.1002/slct.202203613
- By:
- Publication type:
- Article
L→S Coordination Complexes Containing Benzothiazol‐2‐ylidene Ligand: Quantum Chemical Analysis and Synthesis.
- Published in:
- ChemPlusChem, 2024, v. 89, n. 8, p. 1, doi. 10.1002/cplu.202400150
- By:
- Publication type:
- Article
Mesoionic and N‐Heterocyclic Carbenes Coordinated N<sup>+</sup> Center: Experimental and Computational Analysis.
- Published in:
- ChemPlusChem, 2021, v. 86, n. 10, p. 1416, doi. 10.1002/cplu.202100281
- By:
- Publication type:
- Article
Analytical developments of p‐hydroxy prenylamine reference material for dope control research: Characterization and purity assessment.
- Published in:
- Drug Testing & Analysis, 2022, v. 14, n. 2, p. 224, doi. 10.1002/dta.3171
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- Publication type:
- Article
Electronic structure and reactivity of guanylthiourea: A quantum chemical study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1259, doi. 10.1002/jcc.21412
- By:
- Publication type:
- Article
Theoretical studies on electron delocalization in diaminoguanidine.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 334, doi. 10.1002/jcc.20338
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- Publication type:
- Article