Publications

2017

Structural Insights of SmKDAC8 Inhibitors: Targeting Schistosoma Epigenetics Through a Combined Structure-Based 3D QSAR, in vitro and Synthesis Strategy

Ballante, Flavio; Reddy, Rajasekhar D; Zhou, Nancy J; Marshall, Garland R

Structural Insights of SmKDAC8 Inhibitors: Targeting Schistosoma Epigenetics Through a Combined Structure-Based 3D QSAR, in vitro and Synthesis Strategy Journal Article

Bioorganic & Medicinal Chemistry, 2017.

Links | BibTeX | Tags: 3D QSAR, Biochemistry, COMBINEr, Molecular Docking, Molecular Modeling, Organic Chemistry, PLS, Schistosoma mansoni, Virtual Screening

2016

Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors

Reddy, Rajasekhar D; Ballante, Flavio; Zhou, Nancy J; Marshall, Garland R

Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors Journal Article

European Journal of Medicinal Chemistry, 127 , pp. Pages 531–553, 2016.

Abstract | Links | BibTeX | Tags: Biochemistry, HDAC, Molecular Docking

2015

An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design

Flavio, Ballante ; Garland R, Marshall

An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design Journal Article

Journal of Chemical Information and Modeling, 56 (1), pp. 54-72, 2015.

Abstract | Links | BibTeX | Tags: Chemoinformatics, Clusterizer, DockAccessor, Docking Assessment, Molecular Docking, Molecular Modeling

Design and Synthesis of Simplified Largazole Analogs as Isoform-Selective Human Lysine Deacetylase Inhibitors

Damodara, Reddy Nandarapu; Flavio, Ballante; Timothy, Chuang; Adele, Pirolli; Biagina, Marrocco; Garland R, Marshall

Design and Synthesis of Simplified Largazole Analogs as Isoform-Selective Human Lysine Deacetylase Inhibitors Journal Article

Journal of Medicinal Chemistry, in press , 2015.

Abstract | Links | BibTeX | Tags: Biochemistry, HDAC, Molecular Docking, Organic Chemistry

Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand-and structure-based approaches

Rino, Ragno; Flavio, Ballante; Adele, Pirolli; Richard B, Wickersham III ; Alexandros, Patsilinakos; Stéphanie, Hesse; Enrico, Perspicace; Gilbert, Kirsch

Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand-and structure-based approaches Journal Article

Journal of Computer-Aided Molecular Design, 29 (8), pp. 757-776, 2015.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Ligand-Based Design, Molecular Docking, Molecular Modeling, Pharmacophoric Model, PLS, VEGFR-2

2014

Exploring the Role of 2 ‑ Chloro-6- fluoro Substitution in 2 ‑ Alkylthio-6- benzyl-5-alkylpyrimidin-4(3 H ) ‑ ones: Effects in HIV-1-Infected Cells and in HIV ‑ 1 Reverse Transcriptase Enzymes

Dante, Rotili; Domenico, Tarantino; Maxim B, Nawrozkij ; Alexandre S, Babushkin ; Giorgia, Botta; Biagina, Marrocco; Roberto, Cirilli; Sergio, Menta; Roger, Badia; Emmanuele, Crespan; Flavio, Ballante; Rino, Ragno; José A, Esté ; Giovanni, Maga; Antonello, Mai

Exploring the Role of 2 ‑ Chloro-6- fluoro Substitution in 2 ‑ Alkylthio-6- benzyl-5-alkylpyrimidin-4(3 H ) ‑ ones: Effects in HIV-1-Infected Cells and in HIV ‑ 1 Reverse Transcriptase Enzymes Journal Article

Journal of Medicinal Chemistry, 57 (12), pp. 5212-5225, 2014.

Abstract | Links | BibTeX | Tags: Biochemistry, COMBINEr, DABO, HIV-1, HIV-RT, Molecular Docking, Molecular Modeling, NNRTIs, Organic Chemistry, PLS

Hsp90 inhibitors, part 1: definition of 3-D QSAutogrid/R models as a tool for virtual screening

Flavio, Ballante; Antonia, Caroli; Richard B, Wickersham III ; Rino, Ragno

Hsp90 inhibitors, part 1: definition of 3-D QSAutogrid/R models as a tool for virtual screening Journal Article

Journal of Chemical Information and Modeling, 54 (3), pp. 956-969, 2014.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, HSP90, Ligand-Based Design, Molecular Docking, Pharmacophoric Model, PLS, Virtual Screening

Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application

Antonia, Caroli; Flavio, Ballante; Richard B, Wickersham III ; Federico, Corelli; Rino, Ragno

Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application Journal Article

Journal of Chemical Information and Modeling, 54 (3), pp. 970-977, 2014.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, HSP90, Ligand-Based Design, Molecular Docking, Molecular Modeling, MPGRS, Pharmacophoric Model, PLS, Virtual Screening

Flavio, Ballante

Application of Medicinal Chemistry Methods on Different Classes of Drugs PhD Thesis

Sapienza University of Rome, 2014.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Biochemistry, BSAO, Chemoinformatics, Chemometrics, COMBINEr, CoMFA, DABO, DockAccessor, Docking Assessment, HCV NS5B, HDAC, HIV-1, HIV-RT, HSP90, HUVEC, Ligand-Based Design, Molecular Docking, Molecular Modeling, MPGRS, NNRTIs, Opioid-Receptor Antagonists, Organic Chemistry, Pharmacophoric Model, PLS, Tuberculosis, VEGFR-2, Virtual Screening

2013

Computational strategies to design new highly potential BSAO polyamine substrates - Abstracts presented at the 13th International Congress on Amino acids, peptides and proteins

Flavio, Ballante; Giampiero, Tempera; Enzo, Agostinelli; Rino, Ragno

Computational strategies to design new highly potential BSAO polyamine substrates - Abstracts presented at the 13th International Congress on Amino acids, peptides and proteins Proceeding

Amino Acids, 45 (3), 2013.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Biochemistry, BSAO, Molecular Docking, Molecular Modeling, MPGRS

Design, synthesis and biological evaluation of new classes of thieno [3, 2-d] pyrimidinone and thieno [1, 2, 3] triazine as inhibitor of vascular endothelial growth factor receptor-2 (VEGFR-2)

Enrico, Perspicace; Valérie, Jouan-Hureaux; Rino, Ragno; Flavio, Ballante; Stefania, Sartini; Concettina, La Motta; Federico, Da Settimo; Binbin, Chen; Gilbert, Kirsch; Serge, Schneider; Béatrice, Faivre; Stéphanie, Hesse

Design, synthesis and biological evaluation of new classes of thieno [3, 2-d] pyrimidinone and thieno [1, 2, 3] triazine as inhibitor of vascular endothelial growth factor receptor-2 (VEGFR-2) Journal Article

European Journal of Medicinal Chemistry, 63 , pp. 765-781, 2013.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Biochemistry, HUVEC, Organic Chemistry, PLS, VEGFR-2

Pharmacophore assessment through 3-D QSAR: Evaluation of the predictive ability on new derivatives by the application on a series of antitubercular agents

Laura, Friggeri; Flavio, Ballante; Rino, Ragno; Ira, Musmuca; Daniela, De Vita; Fabrizio, Manetti; Mariangela, Biava; Luigi, Scipione; Roberto, Di Santo; Roberta, Costi; Marta, Feroci; Silvano, Tortorella

Pharmacophore assessment through 3-D QSAR: Evaluation of the predictive ability on new derivatives by the application on a series of antitubercular agents Journal Article

Journal of Chemical Information and Modeling, 53 (6), pp. 1463-1474, 2013.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Ligand-Based Design, MPGRS, Organic Chemistry, Pharmacophoric Model, PLS, Tuberculosis

2012

Comprehensive model of wild-type and mutant HIV-1 reverse transciptases

Flavio, Ballante; Ira, Musmuca; Garland R, Marshall ; Rino, Ragno

Comprehensive model of wild-type and mutant HIV-1 reverse transciptases Journal Article

Journal of Computer-Aided Molecular Design, 26 (8), pp. 907-919, 2012.

Abstract | Links | BibTeX | Tags: 3D QSAR, COMBINEr, DABO, HIV-1, HIV-RT, PLS

Histone Deacetylase Inhibitors: Structure-Based Modeling and Isoform-Selectivity Prediction

Laura, Silvestri; Flavio, Ballante; Antonello, Mai; Garland R, Marshall ; Rino, Ragno

Histone Deacetylase Inhibitors: Structure-Based Modeling and Isoform-Selectivity Prediction Journal Article

Journal of Chemical Information and Modeling, 52 (8), pp. 2215-2235, 2012.

Abstract | Links | BibTeX | Tags: 3D QSAR, COMBINEr, HDAC, Molecular Docking, Molecular Modeling, PLS

3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications

Flavio, Ballante; Rino, Ragno

3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications Journal Article

Journal of Chemical Information and Modeling, 52 (6), pp. 1674, 2012.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Chemoinformatics, Chemometrics, CoMFA, HCV NS5B, Molecular Modeling, MPGRS, Opioid-Receptor Antagonists, PLS

2-(Alkyl/aryl) amino-6-benzylpyrimidin-4 (3H)-ones as inhibitors of wild-type and mutant HIV-1: enantioselectivity studies

Dante, Rotili; Alberta, Samuele; Domenico, Tarantino; Rino, Ragno; Ira, Musmuca; Flavio, Ballante; Giorgia, Botta; Ludovica, Morera; Marco, Pierini; Roberto, Cirilli; Maxim B, Nawrozkij ; Emmanuel, Gonzalez; Bonaventura, Clotet; Marino, Artico; José A, Esté ; Giovanni, Maga; Antonello, Mai

2-(Alkyl/aryl) amino-6-benzylpyrimidin-4 (3H)-ones as inhibitors of wild-type and mutant HIV-1: enantioselectivity studies Journal Article

Journal of Medicinal Chemistry, 55 (7), pp. 3558-3562, 2012.

Abstract | Links | BibTeX | Tags: Biochemistry, COMBINEr, DABO, HIV-1, Molecular Docking, Molecular Modeling, NNRTIs, Organic Chemistry