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List of works by Stefano Moro

1,2,4-Triazolo[1,5-a]quinoxaline as a versatile tool for the design of selective human A3 adenosine receptor antagonists: synthesis, biological evaluation, and molecular modeling studies of 2-(hetero)aryl- and 2-carboxy-substituted derivatives.

scientific article published in December 2005

1,2,4-triazolo[4,3-a]quinoxalin-1-one moiety as an attractive scaffold to develop new potent and selective human A3 adenosine receptor antagonists: synthesis, pharmacological, and ligand-receptor modeling studies

scientific article

1-Substituted pyrazolo[1,5-c]quinazolines as novel Gly/NMDA receptor antagonists: synthesis, biological evaluation, and molecular modeling study

scientific article published in October 2005

1-Thioangelicin: crystal structure, computer-aided studies and photobiological activity

scientific article published in February 2004

2-Arylpyrazolo[4,3-d]pyrimidin-7-amino derivatives as new potent and selective human A3 adenosine receptor antagonists. Molecular modeling studies and pharmacological evaluation

scientific article published on 7 March 2013

2-Hydroxy-3-carboxy-dihydrocinnamic acid: Complexation properties towards aluminium(III) and iron(III)

2-Phenylpyrazolo[4,3-d]pyrimidin-7-one as a new scaffold to obtain potent and selective human A3 adenosine receptor antagonists: new insights into the receptor-antagonist recognition

scientific article published in December 2009

2-aryl-8-chloro-1,2,4-triazolo[1,5-a]quinoxalin-4-amines as highly potent A1 and A3 adenosine receptor antagonists

scientific article published in February 2005

3-Hydroxy-1H-quinazoline-2,4-dione derivatives as new antagonists at ionotropic glutamate receptors: molecular modeling and pharmacological studies

scientific article published on 4 June 2012

4-amido-2-aryl-1,2,4-triazolo[4,3-a]quinoxalin-1-ones as new potent and selective human A3 adenosine receptor antagonists. synthesis, pharmacological evaluation, and ligand-receptor modeling studies

scientific article published in June 2006

5,7-Disubstituted-[1,2,4]triazolo[1,5- a ][1,3,5]triazines as pharmacological tools to explore the antagonist selectivity profiles toward adenosine receptors

scientific article published on 15 December 2015

51V-NMR investigation on the formation of peroxo vanadium complexes in aqueous solution: Some novel observations

article

6-Aminoquinolones as new potential anti-HIV agents.

scientific article

7-Amino-2-phenylpyrazolo[4,3-d]pyrimidine derivatives: structural investigations at the 5-position to target human A₁ and A(2A) adenosine receptors. Molecular modeling and pharmacological studies

scientific article

A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection

scientific article published on 27 May 2020

A Novel Generalized 3D-QSAR Model of Camptothecin Analogs

A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding

scientific article published on 09 March 2020

A Triazolotriazine-Based Dual GSK-3β/CK-1δ Ligand as a Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition

scientific article published on 15 January 2019

A cluster of factor XI-deficient patients due to a new mutation (Ile 436 Lys) in northeastern Italy*

article

A mechanistic investigation of bromoperoxidases mimicking systems. Evidence of a hypobromite-like vanadium intermediate from experimental data and ab initio calculations

article

A novel glucosyltransferase from Catharanthus roseus cell suspensions

scientific article published in 2010

A novel splicing variant encoding putative catalytic alpha subunit of maize protein kinase CK2.

scientific article published on 22 May 2009

A theoretical and experimental investigation of the electrophilic oxidation of thioethers and sulfoxides by peroxides

article

A2B adenosine receptor antagonists: recent developments

scientific article

ALK kinase domain mutations in primary anaplastic large cell lymphoma: consequences on NPM-ALK activity and sensitivity to tyrosine kinase inhibitors

scientific article

ATP non-competitive Ser/Thr kinase inhibitors as potential anticancer agents

scientific article published on September 2009

Adenosiland: walking through adenosine receptors landscape

scientific article published on 23 October 2012

Advances in Computational Techniques to Study GPCR-Ligand Recognition

scientific article published on 14 September 2015

Alternative quality assessment strategy to compare performances of GPCR-ligand docking protocols: the human adenosine A(2A) receptor as a case study

scientific article published on 31 July 2014

Amide bond direction modulates G-quadruplex recognition and telomerase inhibition by 2,6 and 2,7 bis-substituted anthracenedione derivatives

scientific article published on 25 September 2007

Anchimeric assistance effect on regioselective hydrolysis of branched PEGs: a mechanistic investigation

scientific article published in October 2004

Anthracyclines: recent developments in their separation and quantitation

scientific article

Antitumor AZA-anthrapyrazoles: biophysical and biochemical studies on 8- and 9-aza regioisomers

scientific article published on 01 February 2004

Application of QSAR analysis to organic anion transporting polypeptide 1a5 (Oatp1a5) substrates

scientific article published in January 2005

AquaMMapS: an alternative tool to monitor the role of water molecules during protein-ligand association.

scientific article published on 29 November 2017

Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as alternative attractive tool to generate ligand-based 3D-QSARs

scientific article published in March 2005

Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as new strategy for the prediction of the activity of human A(3) adenosine receptor antagonists

scientific article published in September 2005

BACE1 inhibitory activities of enantiomerically pure, variously substituted N-(3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl) arylsulfonamides

scientific article published on 18 September 2010

Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview

article

Bridging molecular docking to membrane molecular dynamics to investigate GPCR-ligand recognition: the human A₂A adenosine receptor as a key study

scientific article published on 8 January 2014

Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database

scientific article published on 20 July 2019

Carbazole-containing arylcarboxamides as BACE1 inhibitors

scientific article published on 21 September 2011

Carboxylation-dependent conformational changes of human osteocalcin

scientific article

Chiral resolution and stereospecificity of 6-phenyl-4-phenylethynyl- 1,4-dihydropyridines as selective A(3) adenosine receptor antagonists

scientific article published on August 1999

ClickMD: an intuitive web-oriented molecular dynamics platform

scientific article

Combined target-based and ligand-based drug design approach as a tool to define a novel 3D-pharmacophore model of human A3 adenosine receptor antagonists: pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives as a key study

scientific article published in January 2005

Combining ligand-based and structure-based drug design in the virtual screening arena

Combining selectivity and affinity predictions using an integrated Support Vector Machine (SVM) approach: An alternative tool to discriminate between the human adenosine A(2A) and A(3) receptor pyrazolo-triazolo-pyrimidine antagonists binding sites.

scientific article

Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2.

scientific article published on 24 August 2017

Comparative Studies on the DNA-Binding Properties of Linear and Angular Dibenzoquinolizinium Ions

article

Comparing Fragment Binding PosesPrediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

scientific article published on 12 October 2020

Comparison of multilabel and single-label classification applied to the prediction of the isoform specificity of cytochrome p450 substrates

scientific article published in November 2009

Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations

scientific article published on 18 May 2017

Conjugable A3 adenosine receptor antagonists for the development of functionalized ligands and their use in fluorescent probes

scientific article published on 22 November 2019

Conjugates between minor groove binders and Zn(II)-tach complexes: Synthesis, characterization, and interaction with plasmid DNA

Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1?

scientific article published on 19 April 2018

Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench

scientific article published on 25 October 2018

Coumarin as attractive casein kinase 2 (CK2) inhibitor scaffold: an integrate approach to elucidate the putative binding motif and explain structure-activity relationships

scientific article

Coupling Supervised Molecular Dynamics (SuMD) with Entropy Estimations To Shine Light on the Stability of Multiple Binding Sites

scientific article published on 15 February 2019

Cover Feature: AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association (ChemMedChem 6/2018)

scholarly article by Alberto Cuzzolin et al published 20 March 2018 in ChemMedChem

Cover Picture: Could Adenosine Recognize its Receptors with a Stoichiometry Other than 1 : 1? (Mol. Inf. 8/2018)

scholarly article by Giuseppe Deganutti et al published August 2018 in Molecular Informatics

DNA topoisomerase II structures and anthracycline activity: insights into ternary complex formation.

scientific article published on January 2007

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

scientific article published on 28 March 2016

Deciphering the Molecular Recognition Mechanism of Multidrug Resistance Staphylococcus aureus NorA Efflux Pump Using a Supervised Molecular Dynamics Approach

scientific article published on 19 August 2019

Derivatives of the triazoloquinazoline adenosine antagonist (CGS 15943) having high potency at the human A2B and A3 receptor subtypes.

scientific article published in July 1998

Design, synthesis and biological properties of fulleropyrrolidine derivatives as potential DNA photo-probes

Design, synthesis, and structure-activity relationships of azolylmethylpyrroloquinolines as nonsteroidal aromatase inhibitors

scientific article

Designing a ligand for pharmaceutical purposes

Diazoniapolycyclic ions inhibit the activity of topoisomerase I and the growth of certain tumor cell lines

scientific article published on November 2008

Discovery of 2-aminoimidazole and 2-amino imidazolyl-thiazoles as non-xanthine human adenosine A receptor antagonists: SAR and molecular modeling studies

Discovery of HIV-1 integrase inhibitors through a novel combination of ligand and structure-based drug design.

scientific article published in May 2005

Discovery of novel A3 adenosine receptor ligands based on chromone scaffold

scientific article

Dissecting reactivity of clerocidin toward common buffer systems by means of selected drug analogues

scientific article published in January 2005

DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015.

scientific article published on 16 September 2016

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.

scientific article published on 29 May 2015

Does the combination of optimal substitutions at the C²-, N⁵- and N⁸-positions of the pyrazolo-triazolo-pyrimidine scaffold guarantee selective modulation of the human A₃ adenosine receptors?

scientific article published on 23 August 2011

Editorial [Hot Topic: Computational Applications in Medicinal Chemistry Executive (Editor: Stefano Moro)]

Editorial [Hot topic: In Silico Approaches in G Protein-Coupled Receptors (GPCRs) Drug Discovery: Quo Vadis? (Executive Editor: Stefano Moro)]

scientific article published on 01 January 2009

Ellagic Acid and Polyhydroxylated Urolithins Are Potent Catalytic Inhibitors of Human Topoisomerase II: An in Vitro Study

Elucidation of the ribonuclease a aggregation process mediated by 3D domain swapping: A computational approach reveals possible new multimeric structures

article by Giorgio Cozza et al published January 2008 in Biopolymers

Enantioselective Ti(IV) Sulfoxidation Catalysts BearingC3-Symmetric Trialkanolamine Ligands: Solution Speciation by1H NMR and ESI-MS Analysis

article

Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies

scientific article published on 31 March 2017

Evaluating the effects of fluorine on biological properties and metabolic stability of some antitubulin 3-substituted 7-phenyl-pyrroloquinolinones

scientific article published on 03 June 2019

Evaluation of the steric impact of flavin adenine dinucleotide in Drosophila melanogaster cryptochrome function.

scientific article published on 12 July 2014

Evidence for the Recognition of Non-Nucleotide Antagonists Within the Transmembrane Domains of the Human P2Y(1) Receptor

scientific article

Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach

scientific article published on 10 March 2017

Exploring potency and selectivity receptor antagonist profiles using a multilabel classification approach: the human adenosine receptors as a key study

scientific article published in December 2009

Exploring the directionality of 5-substitutions in a new series of 5-alkylaminopyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine as a strategy to design novel human a(3) adenosine receptor antagonists

scientific article published on 9 November 2012

Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations

article

FAM/USP9x, a deubiquitinating enzyme essential for TGFbeta signaling, controls Smad4 monoubiquitination

scientific article

Flavonoid Derivatives as Adenosine Receptor Antagonists: A Comparison of the Hypothetical Receptor Binding Site Based on a Comparative Molecular Field Analysis Model

article

Flavonoids diosmetin and hesperetin are potent inhibitors of cytochrome P450 2C9-mediated drug metabolism in vitro.

scientific article published on 22 September 2010

Fluorescent ligands for adenosine receptors

scientific article published on 5 November 2012

Fluorosulfonyl- and bis-(beta-chloroethyl)amino-phenylamino functionalized pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine derivatives: irreversible antagonists at the human A3 adenosine receptor and molecular modeling studies

scientific article

Functional significance of the novel H-RAS gene mutation M72I in a patient with medullary thyroid cancer.

scientific article

G protein-coupled receptors as challenging druggable targets: insights from in silico studies

GTP-dependent packing of a three-helix bundle is required for atlastin-mediated fusion

scientific article

Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design

scientific article published on 13 February 2020

Hemolytic Effects of Water-Soluble Fullerene Derivatives

Highlights on the development of A(2A) adenosine receptor agonists and antagonists

scientific article

How druggable is protein kinase CK2?

scientific article published on May 2010

Human A3 adenosine receptor as versatile G protein-coupled receptor example to validate the receptor homology modeling technology

scientific article published on January 2009

Human P2Y1 receptor: molecular modeling and site-directed mutagenesis as tools to identify agonist and antagonist recognition sites.

scientific article

Hydroxylation of aromatics with hydrogen peroxide catalyzed by vanadium (V) peroxocomplexes

Identification of Ellagic Acid as Potent Inhibitor of Protein Kinase CK2: A Successful Example of a Virtual Screening Application

Identification of novel protein kinase CK1 delta (CK1delta) inhibitors through structure-based virtual screening

scientific article

In Silico 3D Modeling of Binding Activities

scientific article published in January 2016

In Silico Binding Free Energy Predictability by Using the Linear Interaction Energy (LIE) Method: Bromobenzimidazole CK2 Inhibitors as a Case Study

In silico investigation of PHD-3 specific HIF1-α proline 567 hydroxylation: a new player in the VHL/HIF-1α interaction pathway?

scientific article published on 22 July 2013

Indolo[2,3-b]-quinolizinium bromide: an efficient intercalator with DNA-photodamaging properties

scientific article published in June 2002

Inhibition of Cytochrome P450 2C8-mediated Drug Metabolism by the Flavonoid Diosmetin

scientific article published on 26 July 2011

Inhibition of protein kinase CK2 by anthraquinone-related compounds. A structural insight

scientific article

Inhibition of protein kinase CK2 by condensed polyphenolic derivatives. An in vitro and in vivo study

scientific article

Inhibitory effects of glycosaminoglycans on basal and stimulated transforming growth factor-β1 expression in mesangial cells: biochemical and structural considerations

scientific article published on 14 April 2011

Interaction model for anthracycline activity against DNA topoisomerase II.

scientific article published in June 2004

Interactions between DNA and benzo- and tetrahydrobenzofurocoumarins: thermodynamic and molecular modeling studies

scientific article published on 01 April 2000

Investigation of Streptomyces antibioticus tyrosinase reactivity toward chlorophenols

scientific article published in 2011

Isolation and characterization of a Golgi-rich fraction from the Harding-Passey mouse melanoma ⬇️

scientific article published on September 1, 1978

Kinase CK2 inhibition: an update.

scientific article published on January 2013

Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics

scientific article published in 2023

Leukaemic cells from chronic lymphocytic leukaemia patients undergo apoptosis following microtubule depolymerization and Lyn inhibition by nocodazole

scientific article published on 7 March 2014

Ligand-based drug design methodologies in drug discovery process: an overview

scientific article published on September 2006

Ligand-based homology modeling as attractive tool to inspect GPCR structural plasticity

scientific article published on January 2006

Linear and nonlinear 3D-QSAR approaches in tandem with ligand-based homology modeling as a computational strategy to depict the pyrazolo-triazolo-pyrimidine antagonists binding site of the human adenosine A2A receptor

scientific article published on 24 January 2008

MG-2477, a new tubulin inhibitor, induces autophagy through inhibition of the Akt/mTOR pathway and delayed apoptosis in A549 cells

scientific article published on 22 September 2011

MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy

scientific article published on 16 July 2013

MMsINC: a large-scale chemoinformatics database

scientific article published on 17 October 2008

MMsINC®: A New Public Large-Scale Chemoinformatics Database System

Mapping drug interactions at the covalent topoisomerase II-DNA complex by bisantrene/amsacrine congeners.

scientific article published on May 1998

Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery

scientific article

Mimicking Peptides… In Silico

scientific article

Mimicking the vanadium bromoperoxidases reactions:Mild and selective bromination of arenes and alkenes in a two-phase system

scholarly article by Valeria Conte et al published October 1994 in Tetrahedron Letters

Modeling ligand recognition at the P2Y12 receptor in light of X-ray structural information

scientific article

Models for the active site of vanadium-dependent haloperoxidases: insight into the solution structure of peroxo vanadium compounds

scientific article

Molecular Docking Methodologies ⬇️

scientific article published on 01 January 2013

Molecular Modeling and Reengineering of A3 Adenosine Receptors

article

Molecular modeling as a tool to investigate molecular recognition in P2Y receptors

scientific article

Molecular recognition in P2 receptors: ligand development aided by molecular modeling and mutagenesis.

scientific article

NMR-Assisted Molecular Docking Methodologies

scientific article

New 1,4-anthracene-9,10-dione derivatives as potential anticancer agents

scientific article published on 01 January 2000

New 2-arylpyrazolo[3,4-c]quinoline derivatives as potent and selective human A3 adenosine receptor antagonists. Synthesis, pharmacological evaluation, and ligand-receptor modeling studies

scientific article published in August 2007

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova

scientific article

New benzoquinolizin-5-one derivatives as furocoumarin analogs: DNA-interactions and molecular modeling studies

scientific article published on 01 August 1999

New insight into adenosine receptors selectivity derived from a novel series of [5-substituted-4-phenyl-1,3-thiazol-2-yl] benzamides and furamides

scientific article published on 22 March 2013

New water soluble pyrroloquinoline derivatives as new potential anticancer agents

scientific article

Novel 3-Substituted 7-Phenylpyrrolo[3,2-f]quinolin-9(6H)-ones as Single Entities with Multitarget Antiproliferative Activity

scientific article

Novel camptothecin derivatives as topoisomerase I inhibitors

scientific article published on May 2009

Novel fluorescent antagonist as a molecular probe in A(3) adenosine receptor binding assays using flow cytometry

scientific article published in March 2012

Novel insights on the DNA interaction of calicheamicin γ1I

scientific article published in 2015

Novel point mutation in a leucine-rich repeat of the GPIbalpha chain of the platelet von Willebrand factor receptor, GPIb/IX/V, resulting in an inherited dominant form of Bernard-Soulier syndrome affecting two unrelated families: the N41H variant

scientific article published on 24 September 2008

Novel strategies for the design of new potent and selective human A3 receptor antagonists: an update.

scientific article

PCA-Based Representations of Graphs for Prediction in QSAR Studies

article published in 2009

PEG-Ara-C conjugates for controlled release

scientific article published in February 2004

Peeking at G-protein-coupled receptors through the molecular dynamics keyhole

scientific article published on 19 March 2019

Peroxovanadium complexes as radical oxidants in organic solvents and in aqueous solutions

article

Perturbation of fluid dynamics properties of water molecules during G protein-coupled receptor-ligand recognition: the human A2A adenosine receptor as a key study

scientific article published on 6 October 2014

Pharmaceutical perspectives of nonlinear QSAR strategies

scientific article published on June 2010

Phenolic 1,3-diketones attenuate lipopolysaccharide-induced inflammatory response by an alternative magnesium-mediated mechanism

scientific article published on 15 February 2017

Photophysical properties of the lowest excited singlet and triplet states of thio- and seleno-psoralens

scientific article

Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis

scientific article

Prevalence, tumorigenic role, and biochemical implications of rare BRAF alterations.

scientific article

Progress in the pursuit of therapeutic adenosine receptor antagonists

scientific article

Protein kinase CK2 inhibitors: a patent review

scientific article published on September 2012

Pyrazolo-triazolo-pyrimidines as adenosine receptor antagonists: A complete structure-activity profile

scientific article

Pyrazolo-triazolo-pyrimidines as adenosine receptor antagonists: Effect of the N-5 bond type on the affinity and selectivity at the four adenosine receptor subtypes

scientific article published on 25 July 2007

Pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives as adenosine receptor antagonists. Influence of the N5 substituent on the affinity at the human A 3 and A 2B adenosine receptor subtypes: a molecular modeling investigation

scientific article published in September 2003

Pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine Derivatives as Highly Potent and Selective Human A3Adenosine Receptor Antagonists: Influence of the Chain at the N8Pyrazole Nitrogen

scientific article published on 01 December 2000

Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines and Structurally Simplified Analogs. Chemistry and SAR Profile as Adenosine Receptor Antagonists

scientific article published on 6 May 2016

Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines to develop functionalized ligands to target adenosine receptors: fluorescent ligands as an example

scientific article published on 18 February 2019

Pyrazoloquinazoline Tricyclic System as Novel Scaffold to Design New Kinase CK2 Inhibitors

Pyrido[2,3-e]-1,2,4-triazolo[4,3-a]pyrazin-1-one as a new scaffold to develop potent and selective human A3 adenosine receptor antagonists. Synthesis, pharmacological evaluation, and ligand-receptor modeling studies

scientific article published on April 2009

Quantitation of camptothecin and related compounds

scientific article (publication date: November 2001)

Quantitative correlation of solvent polarity with the alpha-/3(10)-helix equilibrium: a heptapeptide behaves as a solvent-driven molecular spring

scientific article published in July 2003

Quinalizarin as a potent, selective and cell-permeable inhibitor of protein kinase CK2

scientific article

Rational design, synthesis, and DNA binding properties of novel sequence-selective peptidyl congeners of ametantrone.

scientific article published on July 2010

Reactivity of clerocidin towards adenine: implications for base-modulated DNA damage

scientific article published on 23 January 2009

Receptor-driven identification of novel human A₃ adenosine receptor antagonists as potential therapeutic agents

scientific article published on January 2010

Relationship between the structure and the DNA binding properties of diazoniapolycyclic duplex- and triplex-DNA binders: efficiency, selectivity, and binding mode

scientific article published on 16 October 2007

Response Surface Analysis as Alternative 3D-QSAR Tool: Human A3 Adenosine Receptor Antagonists as a Key Study

Revisiting a receptor-based pharmacophore hypothesis for human A(2A) adenosine receptor antagonists

scientific article published on 20 June 2013

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations

scientific article published on 29 July 2019

Ribose modified nucleosides and nucleotides as ligands for purine receptors

scientific article

Role of the extracellular loops of G protein-coupled receptors in ligand recognition: a molecular modeling study of the human P2Y1 receptor.

scientific article published on March 1999

SAR and QSAR study on 2-aminothiazole derivatives, modulators of transcriptional repression in Huntington's disease

scientific article

Scaffold Decoration at Positions 5 and 8 of 1,2,4-Triazolo[1,5-c]Pyrimidines to Explore the Antagonist Profiling on Adenosine Receptors: A Preliminary Structure–Activity Relationship Study

scientific article published on 11 July 2014

Scouting human A3 adenosine receptor antagonist binding mode using a molecular simplification approach: from triazoloquinoxaline to a pyrimidine skeleton as a key study

scientific article published on 30 November 2007

Semisynthesis, biological activity, and molecular modeling studies of C-ring-modified camptothecins.

scientific article

Sequence-specific interactions of drugs interfering with the topoisomerase-DNA cleavage complex

scientific article

Structural investigation of the 7-chloro-3-hydroxy-1H-quinazoline-2,4-dione scaffold to obtain AMPA and kainate receptor selective antagonists. Synthesis, pharmacological, and molecular modeling studies

scientific article published in October 2006

Structural refinement of pyrazolo[4,3-d]pyrimidine derivatives to obtain highly potent and selective antagonists for the human A3 adenosine receptor

scientific article published on 17 November 2015

Structurally related nucleotides as selective agonists and antagonists at P2Y1 receptors

scientific article

Structure-activity relationship study of 16 a-thiocamptothecins: an integrated in vitro and in silico approach

scientific article published on December 2010

Structure-activity relationships and molecular modeling of 3, 5-diacyl-2,4-dialkylpyridine derivatives as selective A3 adenosine receptor antagonists

scientific article

Successful Applications of In Silico Approaches for Lead/Drug Discovery

Sulfonamido-derivatives of unsubstituted carbazoles as BACE1 inhibitors

scientific article

Supervised Molecular Dynamics (SuMD) Approaches in Drug Design

scientific article published on 01 January 2018

Supervised molecular dynamics (SuMD) as a helpful tool to depict GPCR-ligand recognition pathway in a nanosecond time scale

scientific article published on 3 February 2014

Support Vector Machine (SVM) as Alternative Tool to Assign Acute Aquatic Toxicity Warning Labels to Chemicals

scientific article published in January 2010

Supporting the Identification of Novel Fragment-Based Positive Allosteric Modulators Using a Supervised Molecular Dynamics Approach: A Retrospective Analysis Considering the Human A2A Adenosine Receptor as a Key Example

scientific article published on 16 May 2017

Swimming into peptidomimetic chemical space using pepMMsMIMIC.

scientific article

Synthesis and biological evaluation of a new series of 1,2,4-triazolo[1,5-a]-1,3,5-triazines as human A(2A) adenosine receptor antagonists with improved water solubility

scientific article published on 7 January 2011

Synthesis and biological studies of a new series of 5-heteroarylcarbamoylaminopyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidines as human A3 adenosine receptor antagonists. Influence of the heteroaryl substituent on binding affinity and molecular model

scientific article published on March 2006

Synthesis and pharmacological characterization of a new series of 5,7-disubstituted-[1,2,4]triazolo[1,5-a][1,3,5]triazine derivatives as adenosine receptor antagonists: A preliminary inspection of ligand-receptor recognition process

scientific article

Synthesis and preliminary structure-activity relationship study of 2-aryl-2H-pyrazolo[4,3-c]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors

scientific article published in December 2017

Synthesis of brominated compounds. A convenient molybdenum- catalyzed procedure inspired by the mode of action of haloperoxidases

article

Synthesis, Biological Activity, and Molecular Modeling of Ribose-Modified Deoxyadenosine Bisphosphate Analogues as P2Y1Receptor Ligands

article

Synthesis, CoMFA analysis, and receptor docking of 3,5-diacyl-2, 4-dialkylpyridine derivatives as selective A3 adenosine receptor antagonists

scientific article published on February 1999

Synthesis, biological activity, and molecular modeling investigation of new pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives as human A(3) adenosine receptor antagonists

scientific article published in February 2002

Synthesis, biological and modeling studies of 1,3-di-n-propyl-2,4-dioxo-6-methyl-8-(substituted) 1,2,3,4-tetrahydro [1,2,4]-triazolo [3,4-f]-purines as adenosine receptor antagonists

scientific article published in August 2005

Synthesis, biological evaluation and molecular modeling studies of phthalazin-1(2H)-one derivatives as novel cholinesterase inhibitors

scholarly article in RSC Advances, vol. 6 no. 52, 2016

Synthesis, biological properties, and molecular modeling investigation of the first potent, selective, and water-soluble human A(3) adenosine receptor antagonist

scientific article published on August 2002

Synthesis, biological studies and molecular modeling investigation of 1,3-dimethyl-2,4-dioxo-6-methyl-8-(substituted) 1,2,3,4-tetrahydro [1,2,4]-triazolo [3,4-f]-purines as potential adenosine receptor antagonists

scientific article

Synthesis, ligand-receptor modeling studies and pharmacological evaluation of novel 4-modified-2-aryl-1,2,4-triazolo[4,3-a]quinoxalin-1-one derivatives as potent and selective human A3 adenosine receptor antagonists

scientific article published on 24 April 2008

Synthesis, structure-activity relationships and biological evaluation of 7-phenyl-pyrroloquinolinone 3-amide derivatives as potent antimitotic agents.

scientific article

Tandem 3D-QSARs approach as a valuable tool to predict binding affinity data: design of new Gly/NMDA receptor antagonists as a key study.

scientific article

Targeting protein kinase CK1δ with Riluzole: could it be one of the possible missing bricks to interpret its effect in the treatment of ALS from a molecular point of view?

scientific article published on 21 November 2018

Targeting tubulin polymerization by novel 7-aryl-pyrroloquinolinones: Synthesis, biological activity and SARs.

scientific article

Techniques: Recent developments in computer-aided engineering of GPCR ligands using the human adenosine A3 receptor as an example

scientific article

Tetrabromocinnamic Acid (TBCA) and Related Compounds Represent a New Class of Specific Protein Kinase CK2 Inhibitors

scholarly article by Mario A Pagano published in January 2007

The A3 adenosine receptor as multifaceted therapeutic target: pharmacology, medicinal chemistry, and in silico approaches

scientific article

The ATP-binding site of protein kinase CK2 holds a positive electrostatic area and conserved water molecules

scientific article

The Furoxan System: Design of Selective Nitric Oxide (NO) Donor Inhibitors of COX-2 Endowed with Anti-Aggregatory and Vasodilating Activities

scientific article published on 01 July 2005

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

scientific article

The application of a 3D-QSAR (autoMEP/PLS) approach as an efficient pharmacodynamic-driven filtering method for small-sized virtual library: application to a lead optimization of a human A3 adenosine receptor antagonist

scientific article published on 29 March 2006

The chemistry of peroxovanadium species in aqueous solutions. Structure and reactivity of a neutral diperoxovanadium complex as provided by 51V-NMR data, ab initio calculations and kinetic results

article

The dark side of protein kinase CK2 inhibition

scientific article published on January 2011

The identification of the 2-phenylphthalazin-1(2H)-one scaffold as a new decorable core skeleton for the design of potent and selective human A3 adenosine receptor antagonists

scientific article published on 14 March 2011

The mitochondrial calcium uniporter is a multimer that can include a dominant-negative pore-forming subunit

scientific journal article

The role of 5-arylalkylamino- and 5-piperazino- moieties on the 7-aminopyrazolo[4,3-d]pyrimidine core in affecting adenosine A1 and A2A receptor affinity and selectivity profiles

scientific article published on December 2017

The role of amino acids in extracellular loops of the human P2Y1 receptor in surface expression and activation processes.

scientific article

The role of the N-terminal domain in the regulation of the "constitutively active" conformation of protein kinase CK2α: insight from a molecular dynamics investigation

scientific article published on 17 May 2011

The significance of 2-furyl ring substitution with a 2-(para-substituted) aryl group in a new series of pyrazolo-triazolo-pyrimidines as potent and highly selective hA(3) adenosine receptors antagonists: new insights into structure-affinity relation

scientific article published in April 2010

The xylanase inhibitor TAXI-III counteracts the necrotic activity of a Fusarium graminearum xylanase in vitro and in durum wheat transgenic plants.

scientific article published on 15 December 2014

Titanium(IV)−(R,R,R)-Tris(2-phenylethoxy)amine− Alkylperoxo Complex Mediated Oxidations: The Biphilic Nature of the Oxygen Transfer to Organic Sulfur Compounds

article

Toward efficient Zn(II)-based artificial nucleases

scientific article published in April 2004

Toward the rational design of protein kinase casein kinase-2 inhibitors

scientific article

Tuning the activity of Zn(II) complexes in DNA cleavage: clues for design of new efficient metallo-hydrolases

scientific article published on 10 May 2008

USP15 is a deubiquitylating enzyme for receptor-activated SMADs

scientific article

Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000.

scientific article published on 20 March 2015

Urolithin as a converging scaffold linking ellagic acid and coumarin analogues: design of potent protein kinase CK2 inhibitors

scientific article published on 4 October 2011

Vanadium bromoperoxidases mimicking systems: Bromohydrins formation as evidence of the occurrence of a hypobromite-like vanadium complex

article

[1,2,4]Triazolo[1,5-c]pyrimidines as adenosine receptor antagonists: Modifications at the 8 position to reach selectivity towards A3 adenosine receptor subtype

scholarly article by Stephanie Federico et al published September 2018 in European Journal of Medicinal Chemistry

alpha-Naphthylaminopropan-2-ol Derivatives as BACE1 Inhibitors

scientific article

β2 -Glycoprotein I binds to thrombin and selectively inhibits the enzyme procoagulant functions

scientific article published in June 2013

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