List of works - Magaly Girão Albuquerque

3D-QSAR CoMFA of a series of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors

scientific article published in August 2008

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

scientific article published on 23 May 2009

Antiplatelet pyrazolopyridines derivatives: pharmacological, biochemical and toxicological characterization

scientific article published on 22 March 2016

Application of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators.

scientific article published on 15 June 2012

Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors

scientific article

Construction of 4D-QSAR models for use in the design of novel p38-MAPK inhibitors

scientific article published in June 2005

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

scientific article published on 16 September 2010

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

scientific article published on 16 March 2006

HIV-1 reverse transcriptase: a therapeutical target in the spotlight.

scientific article

Hologram QSAR models of 4-[(diethylamino)methyl]-phenol inhibitors of acetyl/butyrylcholinesterase enzymes as potential anti-Alzheimer agents.

scientific article published on 9 August 2012

Hologram QSAR models of a series of 6-arylquinazolin-4-amine inhibitors of a new Alzheimer's disease target: dual specificity tyrosine-phosphorylation-regulated kinase-1A enzyme.

scientific article

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

scientific article published on 5 September 2013

Leishmania amazonensis growth inhibitors: biological and theoretical features of sulfonamide 4-methoxychalcone derivatives.

scientific article published on 23 July 2009

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

scientific article published in March 2002

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

scientific article published on 17 December 2012

Molecular docking of a series of peptidomimetics in the trypanothione binding site of T. cruzi trypanothione reductase

scientific article published on 31 August 2009

Molecular docking studies of marine diterpenes as inhibitors of wild-type and mutants HIV-1 reverse transcriptase.

scientific article

Molecular dynamics simulations of peptide inhibitors complexed with Trypanosoma cruzi trypanothione reductase.

scientific article published on 18 July 2012

Molecular dynamics simulations of the free and inhibitor-bound cruzain systems in aqueous solvent: insights on the inhibition mechanism in acidic pH

scientific article published on 26 November 2015

Molecular modeling studies of the structural, electronic, and UV absorption properties of benzophenone derivatives.

scientific article

Molecular modeling study of a series of amodiaquine analogues with antimalarial activity

article published in 2015

Pseudo-peptides derived from isomannide as potential inhibitors of serine proteases.

scientific article published on 21 January 2005

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

scientific article published on 15 October 2010

Receptor-dependent 4D-QSAR analysis of peptidemimetic inhibitors of Trypanosoma cruzi trypanothione reductase with receptor-based alignment.

scientific article published on 20 February 2012

Residue-ligand interaction energy (ReLIE) on a receptor-dependent 3D-QSAR analysis of S- and NH-DABOs as non-nucleoside reverse transcriptase inhibitors.

scientific article published on 25 June 2012

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.

scientific article published on 22 September 2007

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

scientific article published on 12 March 2013

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.

scientific article published on 5 November 2008

Trypanosoma cruzi: insights into naphthoquinone effects on growth and proteinase activity

scientific article

List of works by Magaly Girão Albuquerque

3D-QSAR CoMFA of a series of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors

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

Antiplatelet pyrazolopyridines derivatives: pharmacological, biochemical and toxicological characterization

Application of 4D-QSAR studies to a series of raloxifene analogs and design of potential selective estrogen receptor modulators.

Aqueous Molecular Dynamics Simulations of the M. tuberculosis Enoyl-ACP Reductase-NADH System and Its Complex with a Substrate Mimic or Diphenyl Ethers Inhibitors

Construction of 4D-QSAR models for use in the design of novel p38-MAPK inhibitors

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

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

HIV-1 reverse transcriptase: a therapeutical target in the spotlight.

Hologram QSAR models of 4-[(diethylamino)methyl]-phenol inhibitors of acetyl/butyrylcholinesterase enzymes as potential anti-Alzheimer agents.

Hologram QSAR models of a series of 6-arylquinazolin-4-amine inhibitors of a new Alzheimer's disease target: dual specificity tyrosine-phosphorylation-regulated kinase-1A enzyme.

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

Leishmania amazonensis growth inhibitors: biological and theoretical features of sulfonamide 4-methoxychalcone derivatives.

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

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

Molecular docking of a series of peptidomimetics in the trypanothione binding site of T. cruzi trypanothione reductase

Molecular docking studies of marine diterpenes as inhibitors of wild-type and mutants HIV-1 reverse transcriptase.

Molecular dynamics simulations of peptide inhibitors complexed with Trypanosoma cruzi trypanothione reductase.

Molecular dynamics simulations of the free and inhibitor-bound cruzain systems in aqueous solvent: insights on the inhibition mechanism in acidic pH

Molecular modeling studies of the structural, electronic, and UV absorption properties of benzophenone derivatives.

Molecular modeling study of a series of amodiaquine analogues with antimalarial activity

Pseudo-peptides derived from isomannide as potential inhibitors of serine proteases.

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

Receptor-dependent 4D-QSAR analysis of peptidemimetic inhibitors of Trypanosoma cruzi trypanothione reductase with receptor-based alignment.

Residue-ligand interaction energy (ReLIE) on a receptor-dependent 3D-QSAR analysis of S- and NH-DABOs as non-nucleoside reverse transcriptase inhibitors.

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.

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

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.

Trypanosoma cruzi: insights into naphthoquinone effects on growth and proteinase activity