All Stories

  1. Synthesis of New Thiosemicarbazones and Semicarbazones Containing the 1,2,3-1H-triazole-isatin Scaffold: Trypanocidal, Cytotoxicity, Electrochemical Assays, and Molecular Docking

    Article • Medicinal Chemistry, April 2019, Bentham Science Publishers

    Professor Magaly G Albuquerque

  2. Docking of anti-HIV-1 oxoquinoline-acylhydrazone derivatives as potential HSV-1 DNA polymerase inhibitors

    Article • Journal of Molecular Structure, September 2014, Elsevier

    Professor Magaly G Albuquerque

  3. Molecular Docking Studies of Marine Diterpenes as Inhibitors of Wild-Type and Mutants HIV-1 Reverse Transcriptase

    Article • Marine Drugs, October 2013, MDPI AG

    Professor Magaly G Albuquerque

  4. Hologram quantitative structure–activity relationship and comparative molecular field analysis studies within a series of tricyclic phthalimide HIV-1 integrase inhibitors

    Article • Drug Design Development and Therapy, September 2013, Taylor & Francis

    Professor Magaly G Albuquerque

  5. Structural model of haptoglobin and its complex with the anticoagulant ecotin variants: structure–activity relationship study and analysis of interactions

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, March 2013, Taylor & Francis

    Professor Magaly G Albuquerque

  6. Molecular Modeling of a Phenyl‐Amidine Class of NMDA Receptor Antagonists and the Rational Design of New Triazolyl‐Amidine Derivatives

    Article • Chemical Biology & Drug Design, December 2012, Wiley

    Professor Magaly G Albuquerque, Roberto Paes-de-Carvalho

  7. Molecular Modeling Studies of the Structural, Electronic, and UV Absorption Properties of Benzophenone Derivatives

    Article • The Journal of Physical Chemistry A, November 2012, American Chemical Society (ACS)

    Professor Magaly G Albuquerque

  8. Hologram QSAR Models of 4-[(Diethylamino)methyl]-phenol Inhibitors of Acetyl/Butyrylcholinesterase Enzymes as Potential Anti-Alzheimer Agents

    Article • Molecules, August 2012, MDPI AG

    Professor Magaly G Albuquerque

  9. Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase

    Article • Chemical Biology & Drug Design, July 2012, Wiley

    Professor Magaly G Albuquerque

  10. Residue-Ligand Interaction Energy (ReLIE) on a Receptor-Dependent 3D-QSAR Analysis of S- and NH-DABOs as Non-Nucleoside Reverse Transcriptase Inhibitors

    Article • Molecules, June 2012, MDPI AG

    Professor Magaly G Albuquerque

  11. Application of 4D-QSAR Studies to a Series of Raloxifene Analogs and Design of Potential Selective Estrogen Receptor Modulators

    Article • Molecules, June 2012, MDPI AG

    Professor Magaly G Albuquerque

  12. CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase

    Article • Journal of Molecular Modeling, April 2012, Springer Science + Business Media

    Professor Magaly G Albuquerque

  13. The role of helices 5 and 6 on the human β1-adrenoceptor activation mechanism

    Article • Molecular Simulation, March 2012, Taylor & Francis

    Professor Magaly G Albuquerque

  14. Receptor‐Dependent 4D‐QSAR Analysis of Peptidemimetic Inhibitors of Trypanosoma cruzi Trypanothione Reductase with Receptor‐Based Alignment

    Article • Chemical Biology & Drug Design, February 2012, Wiley

    Professor Magaly G Albuquerque

  15. Molecular modeling studies of 1,4-dihydro-4-oxoquinoline ribonucleosides with anti-HSV-1 activity

    Article • Journal of Molecular Structure, December 2011, Elsevier

    Professor Magaly G Albuquerque

  16. Dynamical behaviour of the human β1-adrenoceptor under agonist binding

    Article • Molecular Simulation, September 2011, Taylor & Francis

    Professor Magaly G Albuquerque

  17. Kinetic resolution of (±)-1,2-O-isopropylidene-3,6-di-O-benzyl-myo-inositol by lipases: An experimental and theoretical study on the reaction of a key precursor of chiral inositols

    Article • Journal of Molecular Catalysis B Enzymatic, June 2011, Elsevier

    Professor Magaly G Albuquerque

  18. Trypanosoma cruzi: Insights into naphthoquinone effects on growth and proteinase activity

    Article • Experimental Parasitology, January 2011, Elsevier

    Professor Magaly G Albuquerque

  19. Receptor-dependent (RD) 3D-QSAR approach of a series of benzylpiperidine inhibitors of human acetylcholinesterase (HuAChE)

    Article • European Journal of Medicinal Chemistry, January 2011, Elsevier

    Professor Magaly G Albuquerque

  20. Conformational analysis of a quinolonic ribonucleoside with anti-HSV-1 activity

    Article • Journal of Molecular Structure, January 2011, Elsevier

    Professor Magaly G Albuquerque

  21. Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer’s disease

    Article • Journal of Molecular Modeling, September 2010, Springer Science + Business Media

    Professor Magaly G Albuquerque

  22. 3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes

    Article • European Journal of Medicinal Chemistry, November 2009, Elsevier

    Teodorico C. Ramalho, Professor Magaly G Albuquerque

  23. Molecular docking of a series of peptidomimetics in the trypanothione binding site of T. cruzi Trypanothione Reductase

    Article • Journal of Molecular Graphics and Modelling, November 2009, Elsevier

    Professor Magaly G Albuquerque

  24. Leishmania amazonensis Growth Inhibitors: Biological and Theoretical Features of Sulfonamide 4-Methoxychalcone Derivatives

    Article • Current Microbiology, July 2009, Springer Science + Business Media

    Professor Magaly G Albuquerque

  25. Synthesis, antichagasic in vitro evaluation, cytotoxicity assays, molecular modeling and SAR/QSAR studies of a 2-phenyl-3-(1-phenyl-1H-pyrazol-4-yl)-acrylic acid benzylidene-carbohydrazide series

    Article • Bioorganic & Medicinal Chemistry, January 2009, Elsevier

    Professor Magaly G Albuquerque

  26. ChemInform Abstract: 3D‐QSAR CoMFA of a Series of DABO Derivatives as HIV‐1 Reverse Transcriptase Non‐Nucleoside Inhibitors.

    Article • ChemInform, November 2008, Wiley

    Professor Magaly G Albuquerque

  27. 3D-QSAR CoMFA of a Series of DABO Derivatives as HIV-1 Reverse Transcriptase Non-Nucleoside Inhibitors

    Article • Journal of Chemical Information and Modeling, August 2008, American Chemical Society (ACS)

    Professor Magaly G Albuquerque

  28. Deamination process in the formation of a copper(II) complex with glutamic acid and a new ligand derived from guanidinoacetic acid: Synthesis, characterization, and molecular modeling studies

    Article • Polyhedron, August 2008, Elsevier

    Professor Magaly G Albuquerque

  29. Solid-state 13C NMR and molecular modeling studies of acetyl aleuritolic acid obtained from Croton cajucara Benth

    Article • Journal of Molecular Structure, August 2008, Elsevier

    Professor Magaly G Albuquerque

  30. SAR of a series of anti-HSV-1 acridone derivatives, and a rational acridone-based design of a new anti-HSV-1 3H-benzo[b]pyrazolo[3,4-h]-1,6-naphthyridine series

    Article • Bioorganic & Medicinal Chemistry, January 2008, Elsevier

    Professor Magaly G Albuquerque

  31. Molecular dynamics simulations of a nucleoside analogue of 1,4-dihydro-4-oxoquinoline-3-carboxylic acid synthesized as a potential antiviral agent: Conformational studies in vacuum and in water

    Article • Journal of Molecular Structure THEOCHEM, December 2006, Elsevier

    Professor Magaly G Albuquerque

  32. Structure–function inferences based on molecular modeling, sequence-based methods and biological data analysis of snake venom lectins

    Article • Toxicon, November 2006, Elsevier

    Professor Magaly G Albuquerque

  33. Free-energy force-field three-dimensional quantitative structure–activity relationship analysis of a set of p38-mitogen activated protein kinase inhibitors

    Article • Journal of Molecular Modeling, March 2006, Springer Science + Business Media

    Professor Magaly G Albuquerque

  34. Construction of 4D-QSAR Models for Use in the Design of Novel p38-MAPK Inhibitors

    Article • Journal of Computer-Aided Molecular Design, June 2005, Springer Science + Business Media

    Professor Magaly G Albuquerque

  35. 4D-QSAR Models of HOE/BAY-793 Analogues as HIV-1 Protease Inhibitors

    Article • QSAR & Combinatorial Science, March 2005, Wiley

    Professor Magaly G Albuquerque

  36. Theoretical studies of the asymmetric alkylation reaction on chiral enamines

    Article • Journal of Molecular Structure THEOCHEM, March 2005, Elsevier

    Professor Magaly G Albuquerque

  37. LIV-3D-QSAR model for estrogen receptor ligands

    Article • Journal of Molecular Modeling, July 2004, Springer Science + Business Media

    Professor Magaly G Albuquerque

  38. LIV-3D-QSAR models for PGI2 receptor ligands using multiple conformations

    Article • European Journal of Medicinal Chemistry, April 2004, Elsevier

    Professor Magaly G Albuquerque

  39. Local intersection volume (LIV) descriptors: 3D-QSAR models for PGI2 receptor ligands

    Article • Journal of the Brazilian Chemical Society, November 2002, FapUNIFESP (SciELO)

    Professor Magaly G Albuquerque

  40. Local intersection volume: a new 3D descriptor applied to develop a 3D-QSAR pharmacophore model for benzodiazepine receptor ligands

    Article • European Journal of Medicinal Chemistry, March 2002, Elsevier

    Professor Magaly G Albuquerque

  41. Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism

    Article • Journal of the American Chemical Society, October 1997, American Chemical Society (ACS)

    Professor Magaly G Albuquerque

  42. Modelagem Molecular: Uma Ferramenta para o Planejamento Racional de Fármacos em Química Medicinal

    Article • Química Nova, June 1997, FapUNIFESP (SciELO)

    Professor Magaly G Albuquerque

  43. Design of new potential 5-lipoxygenase inhibitors, dual thromboxane synthase inhibitors, and thromboxane a2 receptor antagonists byAM1

    Article • International Journal of Quantum Chemistry, February 1995, Wiley

    Professor Magaly G Albuquerque