S. Distinto

发表

Hit Identification of a Novel Dual Binder for h‐telo/c‐myc G‐Quadruplex by a Combination of Pharmacophore Structure‐Based Virtual Screening and Docking Refinement

Federica Moraca, Roberta Rocca, S. Alcaro, 2016, ChemMedChem.

Investigating the Anticancer Activity of Isatin/Dihydropyrazole Hybrids.

M. Gaspari, V. Petrikaitė, E. Maccioni, 2018, ACS medicinal chemistry letters.

Identification of G-quadruplex DNA/RNA binders: Structure-based virtual screening and biophysical characterization.

Stefano Alcaro, Federica Moraca, Anna Artese, 2017, Biochimica et biophysica acta. General subjects.

Conformational studies and solvent-accessible surface area analysis of known selective DNA G-Quadruplex binders.

Stefano Alcaro, Anna Artese, Lucia Parrotta, 2011, Biochimie.

The polymorphisms of DNA G-quadruplex investigated by docking experiments with telomestatin enantiomers.

Stefano Alcaro, Federica Moraca, Anna Artese, 2012, Current pharmaceutical design.

Toward the design of new DNA G-quadruplex ligands through rational analysis of polymorphism and binding data.

Federica Moraca, S. Alcaro, G. Costa, 2013, European journal of medicinal chemistry.

Identification and characterization of new DNA G-quadruplex binders selected by a combination of ligand and structure-based virtual screening approaches.

Stefano Alcaro, Federica Moraca, Anna Artese, 2013, Journal of medicinal chemistry.

Development of anti-viral agents using molecular modeling and virtual screening techniques.

Daniela Schuster, Gerhard Wolber, Johannes Kirchmair, 2011, Infectious disorders drug targets.

Novel natural non-nucleoside inhibitors of HIV-1 reverse transcriptase identified by shape- and structure-based virtual screening techniques.

Federica Moraca, Nicole Grandi, E. Tramontano, 2019, European journal of medicinal chemistry.

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Synthesis, semipreparative HPLC separation, biological evaluation, and 3D-QSAR of hydrazothiazole derivatives as human monoamine oxidase B inhibitors.

T. Langer, S. Carradori, J. Kirchmair, 2010, Bioorganic & medicinal chemistry.

Drug design, synthesis, in vitro and in silico evaluation of selective monoaminoxidase B inhibitors based on 3-acetyl-2-dichlorophenyl-5-aryl-2,3-dihydro-1,3,4-oxadiazole chemical scaffold.

S. Alcaro, R. Cirilli, M. Yáñez, 2016, European journal of medicinal chemistry.

Sennoside A, derived from the traditional chinese medicine plant Rheum L., is a new dual HIV-1 inhibitor effective on HIV-1 replication.

Lijia Xu, D. Piano, C. Del Vecchio, 2016, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Design, Synthesis, and Biological Evaluation of 1,3‐Diarylpropenones as Dual Inhibitors of HIV‐1 Reverse Transcriptase

M. Fresta, E. Tramontano, S. Alcaro, 2014, ChemMedChem.

Methoxyflavones from Stachys glutinosa with binding affinity to opioid receptors: in silico, in vitro, and in vivo studies.

P. Caboni, C. Floris, S. Alcaro, 2015, Journal of natural products.

In Silico Approaches for Drug Discovery Focus on Virtual Screenings

E. Maccioni, S. Distinto, 2022, Proceedings of the International Scientific Conference - Sinteza 2022.

Identification of new G-quadruplex binders by a combined shape- and 2D-fingerprint based virtual screening approach

Federica Moraca, Anna Artese, Simona Distinto, 2011 .

Diversity Oriented Virtual Compound Selection Strategy for High Throughput Cell-Based Screening of Potential Anticancer Agents

Ismael Zamora, Jordi Mestres, Simona Distinto, 2008 .

Quercetin Blocks Ebola Virus Infection by Counteracting the VP24 Interferon-Inhibitory Function

E. Tramontano, E. Maccioni, S. Distinto, 2020, Antimicrobial Agents and Chemotherapy.

Targeting HIV-1 RNase H: N’-(2-Hydroxy-benzylidene)-3,4,5-Trihydroxybenzoylhydrazone as Selective Inhibitor Active against NNRTIs-Resistant Variants

E. Ballana, R. Badia, J. Esté, 2020, Viruses.

Selective inhibitory activity against MAO and molecular modeling studies of 2-thiazolylhydrazone derivatives.

D. Secci, S. Alcaro, F. Ortuso, 2007, Journal of medicinal chemistry.

Synthesis and in vitro activity of 2-thiazolylhydrazone derivatives compared with the activity of clotrimazole against clinical isolates of Candida spp.

S. Carradori, D. Secci, E. Maccioni, 2007, Bioorganic & medicinal chemistry letters.

3-Acetyl-2,5-diaryl-2,3-dihydro-1,3,4-oxadiazoles: a new scaffold for the selective inhibition of monoamine oxidase B.

P. Mátyus, S. Alcaro, R. Cirilli, 2011, Journal of medicinal chemistry.

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2009, Journal of medicinal chemistry.

Exploring new structural features of the 4-[(3-methyl-4-aryl-2,3-dihydro-1,3-thiazol-2-ylidene)amino]benzenesulphonamide scaffold for the inhibition of human carbonic anhydrases

C. Supuran, C. Capasso, A. Angeli, 2019, Journal of enzyme inhibition and medicinal chemistry.

COMP 266-The performance of 3-D shape-based virtual screening is not necessarily related to the quality of the query conformation

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2008 .

Grid aided computer system for accelerated anti-cancer drug design: cancergrid

Jordi Mestres, Simona Distinto, Johannes Kirchmair, 2009 .

Synthesis and characterization of new phthalhydrazothiazole derivatives: A preliminary investigation on their activity against hepatocellular carcinoma

L. Sanna, E. Maccioni, S. Distinto, 2009 .

Synthesis and Biological Activity Evaluation of Differently Substituted 1,4‐Dioxo‐3,4‐dihydrophthalazine‐2(1H)‐carboxamides and ‐carbothioamides.

E. Maccioni, S. Distinto, L. Bonsignore, 2004 .

Synthesis and Biological Activity Evaluation of Differently Substituted 1,4‐Dioxo‐3,4‐dihydrophthalazine‐2(1H)‐carboxamides and ‐carbothioamides.

E. Maccioni, S. Distinto, L. Bonsignore, 2003 .

N-Acylbenzenesulfonamide Dihydro-1,3,4-oxadiazole Hybrids: Seeking Selectivity toward Carbonic Anhydrase Isoforms

C. Supuran, M. Gaspari, A. Kazaks, 2017, ACS medicinal chemistry letters.

Synthesis, molecular modeling studies, and selective inhibitory activity against monoamine oxidase of 1-thiocarbamoyl-3,5-diaryl-4,5-dihydro-(1H)- pyrazole derivatives.

D. Secci, S. Alcaro, R. Cirilli, 2005, Journal of medicinal chemistry.

An investigation of the biological effect of structural modifications of isothiosemicarbazones and their cyclic analogues.

E. Maccioni, S. Distinto, L. Bonsignore, 2003, Farmaco.

Selective inhibition of carbonic anhydrase IX and XII by coumarin and psoralen derivatives

C. Supuran, A. Angeli, D. Secci, 2021, Journal of enzyme inhibition and medicinal chemistry.

Coumarins from Magydaris pastinacea as inhibitors of the tumour-associated carbonic anhydrases IX and XII: isolation, biological studies and in silico evaluation

P. Caboni, C. Supuran, A. Angeli, 2020, Journal of enzyme inhibition and medicinal chemistry.

Targeting Tumor Associated Carbonic Anhydrases IX and XII: Highly Isozyme Selective Coumarin and Psoralen Inhibitors.

C. Supuran, M. Gaspari, C. Capasso, 2018, ACS medicinal chemistry letters.

Synthesis and anti-microbial activity evaluation of some new 1-benzoyl-isothiosemicarbazides.

E. Maccioni, S. Distinto, M. C. Cardia, 2004, Farmaco.

Synthesis of new 3-aryl-4,5-dihydropyrazole-1-carbothioamide derivatives. An investigation on their ability to inhibit monoamine oxidase.

D. Secci, S. Alcaro, M. Yáñez, 2010, European journal of medicinal chemistry.

N-Alkyl dien- and trienamides from the roots of Otanthus maritimus with binding affinity for opioid and cannabinoid receptors.

P. Caboni, C. Floris, S. Alcaro, 2013, Bioorganic & medicinal chemistry.

A Novel Series of 3,4-Disubstituted Dihydropyrazoles: Synthesis and Evaluation for MAO Enzyme Inhibition

M. Yáñez, E. Maccioni, S. Distinto, 2013 .

Isatin thiazoline hybrids as dual inhibitors of HIV-1 reverse transcriptase

E. Tramontano, E. Maccioni, S. Distinto, 2016, Journal of enzyme inhibition and medicinal chemistry.

Multi-target activity of Hemidesmus indicus decoction against innovative HIV-1 drug targets and characterization of Lupeol mode of action.

D. Piano, C. Del Vecchio, E. Tramontano, 2017, Pathogens and disease.

Exploring the thiazole scaffold for the identification of new agents for the treatment of fluconazole resistant Candida

P. Mátyus, E. Maccioni, S. Distinto, 2016, Journal of enzyme inhibition and medicinal chemistry.

Phenylpropenoids from Bupleurum fruticosum as Anti-Human Rhinovirus Species A Selective Capsid Binders.

P. Caboni, R. Pompei, C. Floris, 2017, Journal of natural products.

Exploring New Scaffolds for the Dual Inhibition of HIV-1 RT Polymerase and Ribonuclease Associated Functions

P. Mátyus, D. Secci, E. Tramontano, 2021, Molecules.

From cycloheptathiophene-3-carboxamide to oxazinone-based derivatives as allosteric HIV-1 ribonuclease H inhibitors

C. Pannecouque, E. Tramontano, S. Sabatini, 2018, Journal of enzyme inhibition and medicinal chemistry.

Design, synthesis and antiviral evaluation of novel heteroarylcarbothioamide derivatives as dual inhibitors of HIV-1 reverse transcriptase-associated RNase H and RDDP functions

E. Tramontano, S. Alcaro, S. Distinto, 2017, Pathogens and disease.

Natural product-inspired esters and amides of ferulic and caffeic acid as dual inhibitors of HIV-1 reverse transcriptase.

C. Floris, E. Tramontano, S. Alcaro, 2017, European journal of medicinal chemistry.

Studies on Cycloheptathiophene‐3‐carboxamide Derivatives as Allosteric HIV‐1 Ribonuclease H Inhibitors

C. Pannecouque, E. Tramontano, S. Sabatini, 2016, ChemMedChem.

Ribonuclease H/DNA Polymerase HIV-1 Reverse Transcriptase Dual Inhibitor: Mechanistic Studies on the Allosteric Mode of Action of Isatin-Based Compound RMNC6

S. L. Le Grice, L. Menéndez-Arias, E. Tramontano, 2016, PloS one.

(3Z)-3-(2-[4-(aryl)-1,3-thiazol-2-yl]hydrazin-1-ylidene)-2,3-dihydro-1H-indol-2-one derivatives as dual inhibitors of HIV-1 reverse transcriptase.

P. Mátyus, E. Tramontano, S. Alcaro, 2015, European journal of medicinal chemistry.

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.

Stefano Alcaro, Francesca Esposito, Gerhard Wolber, 2012, European journal of medicinal chemistry.

Alizarine derivatives as new dual inhibitors of the HIV‐1 reverse transcriptase‐associated DNA polymerase and RNase H activities effective also on the RNase H activity of non‐nucleoside resistant reverse transcriptases

P. Markt, E. Tramontano, G. Floris, 2011, The FEBS journal.

Isonicotinoylhydrazothiazoles and isonicotinoyl-N4-substituted thiosemicarbazides : Synthesis, characterization, and anti-mycobacterial activity

E. Maccioni, S. Distinto, M. C. Cardia, 2006 .

Isatin: a privileged scaffold for the design of carbonic anhydrase inhibitors

C. Supuran, C. Capasso, A. Angeli, 2016, Journal of enzyme inhibition and medicinal chemistry.

Isonicotinoylhydrazothiazoles and Isonicotinoyl-N4-substituted Thiosemicarbazides: Synthesis, Characterization, and Antimycobacterial Activity.

E. Maccioni, S. Distinto, M. C. Cardia, 2007 .

Identification of Myricetin as an Ebola Virus VP35-Double-Stranded RNA Interaction Inhibitor through a Novel Fluorescence-Based Assay.

O. Taglialatela‐Scafati, E. Tramontano, L. Zinzula, 2018, Biochemistry.

Tuning the Dual Inhibition of Carbonic Anhydrase and Cyclooxygenase by Dihydrothiazole Benzensulfonamides.

C. Supuran, M. Gaspari, C. Capasso, 2018, ACS medicinal chemistry letters.

New 4-[(3-cyclohexyl-4-aryl-2,3-dihydro-1,3-thiazol-2-ylidene)amino]benzene-1-sulfonamides, synthesis and inhibitory activity toward carbonic anhydrase I, II, IX, XII.

C. Supuran, S. Alcaro, E. Maccioni, 2015, Bioorganic & medicinal chemistry letters.

Structure-Based Virtual Screening of Novel Natural Alkaloid Derivatives as Potential Binders of h-telo and c-myc DNA G-Quadruplex Conformations

Stefano Alcaro, Federica Moraca, Anna Artese, 2014, Molecules.

Ebola virus disease: In vivo protection provided by the PAMP restricted TLR3 agonist rintatolimod and its mechanism of action.

D. Strayer, E. Tramontano, S. Distinto, 2023, Antiviral research.

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Cynarin blocks Ebola virus replication by counteracting VP35 inhibition of interferon-beta production.

C. Salata, A. Mirazimi, O. Taglialatela‐Scafati, 2022, Antiviral research.

2-(2-Methyl-2-nitrovinyl)furan but Not Furvina Interfere with Staphylococcus aureus Agr Quorum-Sensing System and Potentiate the Action of Fusidic Acid against Biofilms

Reinaldo Molina Ruiz, M. Simões, S. Distinto, 2021, International journal of molecular sciences.

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

Simona Distinto, Thierry Langer, Gerhard Wolber, 2008, J. Comput. Aided Mol. Des..

Ferulic Acid Esters and Withanolides: In Search of Withania somnifera GABAA Receptor Modulators.

E. Acquas, C. Floris, G. Talani, 2019, Journal of natural products.

Molecular interaction fields in drug discovery: recent advances and future perspectives

Stefano Alcaro, Anna Artese, Lucia Parrotta, 2013 .

Flavonoids and Acid-Hydrolysis derivatives of Neo-Clerodane diterpenes from Teucrium flavum subsp. glaucum as inhibitors of the HIV-1 reverse transcriptase–associated RNase H function

P. Caboni, C. Floris, E. Tramontano, 2021, Journal of enzyme inhibition and medicinal chemistry.

Molecular aspects of the RT/drug interactions. Perspective of dual inhibitors.

E. Tramontano, S. Alcaro, E. Maccioni, 2013, Current pharmaceutical design.

Site directed mutagenesis studies on HIV-1 reverse transcriptase (RT) shed light on the mechanism of action of a new Ribonuclease H/ DNA polymerase RT dual inhibitor

E. Tramontano, E. Maccioni, S. Distinto, 2013, Retrovirology.

5-Nitro-3-(2-(4-phenylthiazol-2-yl)hydrazineylidene)indolin-2-one derivatives inhibit HIV-1 replication by a multitarget mechanism of action

O. Delelis, E. Tramontano, E. Maccioni, 2023, Frontiers in Cellular and Infection Microbiology.

Through scaffold modification to 3,5-diaryl-4,5-dihydroisoxazoles: new potent and selective inhibitors of monoamine oxidase B

P. Mátyus, S. Alcaro, R. Cirilli, 2017, Journal of enzyme inhibition and medicinal chemistry.

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

G Wolber, J Kirchmair, S Distinto, 2008, Current medicinal chemistry.

Mutation of Ebola virus VP35 Ser129 uncouples interferon antagonist and replication functions

E. Tramontano, L. Zinzula, S. Distinto, 2019, bioRxiv.

Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B.

Stefano Alcaro, Gerhard Wolber, Johannes Kirchmair, 2012, European journal of medicinal chemistry.

Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

Daniela Schuster, Judith M Rollinger, Gerhard Wolber, 2010, Molecular informatics.

Critical Comparison of Virtual Screening Methods against the MUV Data Set

Pekka Tiikkainen, Simona Distinto, Antti Poso, 2009, J. Chem. Inf. Model..

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2009, J. Chem. Inf. Model..

GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods

Stefano Alcaro, Federica Moraca, Simona Distinto, 2012, J. Chem. Inf. Model..

Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening

Simona Distinto, Thierry Langer, Daniela Schuster, 2008, J. Chem. Inf. Model..

Hit Identification of a Novel Dual Binder for h‐telo/c‐myc G‐Quadruplex by a Combination of Pharmacophore Structure‐Based Virtual Screening and Docking Refinement

Federica Moraca, S. Alcaro, A. Artese, 2016, ChemMedChem.

Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

D. Schuster, P. Markt, J. Rollinger, 2010, Molecular informatics.

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

K. Kristiansen, T. Langer, E. Flindt, 2008, Journal of medicinal chemistry.