Publications

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2017

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

Ballante, Flavio; Reddy, D. Rajasekhar; 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

In: Bioorganic & Medicinal Chemistry, 2017.

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

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

In: 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

Application of Medicinal Chemistry Methods on Different Classes of Drugs

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

2012

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

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

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

In: 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

In: 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

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

In: 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