2005-2008 - MMS

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143. Vilar S, Cozza G, Moro S. "Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery." Curr Top Med Chem. 8, 1555-1572 (2008). (2008)

142. Bortolato A, Cozza G, Moro S. "Protein kinase CK2 inhibitors: emerging anticancer therapeutic agents? " Anti-Cancer Agents in Medicinal Chemistry 8, 798-806 (2008)

141. Vettore S, Scandellari R, Moro S, Lombardi AM, Scapin M, Randi ML, Fabris F. "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." Haematologica 93, 1743-1747 (2008)

140. Cozza G, Gianoncelli A, Montopoli M, Caparrotta L, Venerando A, Meggio F, Pinna LA, Zagotto G, Moro S. "Identification of novel protein kinase CK1 delta (CK1delta) inhibitors through structure-based virtual screening." Bioorg Med Chem Lett. 18, 5672-5675 (2008)

139. Basili S, Basso G, Faccio A, Granzhan A, Ihmels H, Moro S, Viola G. "Diazoniapolycyclic Ions Inhibit the Activity of Topoisomerase I and the Growth of Certain Tumor Cell Lines." ChemMedChem. 3, 1671-1376 (2008)

138. Asso V, Ghilardi E, Bertini S, Digiacomo M, Granchi C, Minutolo F, Rapposelli S, Bortolato A, Moro S, Macchia M. "alpha-Naphthylaminopropan-2-ol Derivatives as BACE1 Inhibitors." ChemMedChem. 3, 1530-1534 (2008)

137. Fanton M, Floris M,  Frau G,  Masciocchi J, Sturlese M, Palla P, Cedrati F, Rodriguez-Tomé P, Moro S. “MMsINC: a new web-based large-scale chemoinformatics platform.” in BIOTECHNO 2008 Proceedings, IEEE Computer Society Press, 64-69(2008)

136. Bazzicalupi C, Bencini A, Bonaccini C, Giorgi C, Gratteri P, Moro S, Palumbo M, Simionato A, Sgrignani J, Sissi C, Valtancoli B. "Tuning the Activity of Zn(II) Complexes in DNA Cleavage: Clues for Design of New Efficient Metallo-Hydrolases." Inorg Chem. 47, 5473-5484 (2008)

135. Colotta V, Catarzi D, Varano F, Lenzi O, Filacchioni G, Martini C, Trincavelli L, Ciampi O, Traini C, Pugliese AM, Pedata F, Morizzo E, Moro S. "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 A(3) adenosine receptor antagonists."  Bioorg Med Chem.  16, 6086-6102 (2008)

134. Leone S, Mutti C, Kazantsev A, Sturlese M, Moro S, Cattaneo E, Rigamonti D, Contini A. "SAR and QSAR study on 2-aminothiazole derivatives, modulators of transcriptional repression in Huntington's disease." Bioorg Med Chem. 16, 5695-5703 (2008)

133. Michielan L, Bacilieri M, Kaseda C, Moro S. "Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis." Bioorg Med Chem. 16, 5733-5742 (2008)

132. Bortolato A, Moro S. "Designing a ligand for pharmaceutical purposes." Expert Opin. Drug Descov. 3, 579-590 (2008)

131. Chilin A, Battistutta R, Bortolato A, Cozza G, Zanatta S, Poletto G, Mazzorana M, Zagotto G, Uriarte E, Guiotto A, Pinna LA, Meggio F, Moro S “Coumarin as Attractive Casein Kinase 2 (CK2) Inhibitor Scaffold: An Integrate Approach To Elucidate the Putative Binding Motif and Explain Structure-Activity Relationships.” J Med Chem 51, 752-759 (2008)

130. Michielan L, Bacilieri M, Schiesaro A, Bolcato C, Pastorin G, Spalluto G, Cacciari B, Klotz KN, Kaseda C, Moro S. "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 A(2A) Receptor." J. Chem. Inf. Model. 48, 350-363 (2008)

129. Zagotto G, Sissi C, Moro S, Ben DD, Parkinson GN, Fox KR, Neidle S, Palumbo M "Amide bond direction modulates G-quadruplex recognition and telomerase inhibition by 2,6 and 2,7 bis-substituted anthracenedione derivatives."  Bioorg. Med. Chem. 16, 354-361 (2008)

128.   Bolcato C, Cusan C, Pastorin G, Spalluto P, Cacciari B, Klotz HN, Morizzo E, Moro S "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." Purinergic Signalling 4, 39-46 (2008)  

127. Morizzo E, Capelli F, Lenzi O, Catarzi D, Varano F, Filacchioni G, Vincenzi F, Varani K, Andrea Borea P, Colotta V, Moro S. "Scouting Human A3 Adenosine Receptor Antagonist Binding Mode Using a Molecular Simplification Approach: From Triazoloquinoxaline to a Pyrimidine Skeleton as a Key Study." J. Med. Chem. 50, 6596-6606 (2007)

126. Spinelli S, Moro S "2-Heteroarylbenzamide derivatives as MEK kinase inhibitors with antitumor activity." European Patent N. 07003478.0-2101 (2007)

125.  Basili S, Dall'Acqua F, Faccio A, Granzhan A, Moro S, Viola G, Ihmels H "Relationship between the Structure and the DNA-Binding Properties of Diazoniapolycyclic Duplex- and Triplex-DNA Binders: Efficiency, Selectivity and Binding Model." Biochemistry 46, 12721-12736 (2007)

124.  Cozza G, Moro S, Gotte G "Elucidation of the ribonuclease A aggregation process mediated by 3D domain swapping: A computational approach reveals possible new multimeric structures." Biopolymers 89, 26-39 (2007)

123.   Bacilieri M, Varano F, Deflorian F, Marini M, Catarzi D, Colotta V, Filacchioni G, Galli A, Costagli Chiara, Kaseda C, Moro S "Tandem 3D-QSARs approach as valuable tool to predict binding affinity data: design of new Gly/NMDA receptor antagonists as a key study" J. Chem. Inf. Model. 47, 1913-1922 (2007)

122.   Battistutta R,  Mazzorana M, Cedron L, Bortolato A, Sarno S, Kazimierczuk Z, Zanotti G, Moro S, Pinna LA "The ATP-binding site of protein kinase CK2 holds a positive electrostatic area and conserved water molecules." ChemBioChem 8, 1804-1809 (2007)  

121.   Colotta V, Catarzi D, Varano F, Capelli F, Lenzi O, Filacchioni G, Martini C, Trincavelli L, Ciampi O, Pugliese AM, Pedata F, Schiesaro A, Morizzo E, Moro S "New 2-Arylpyrazolo[3,4-c]quinoline Derivatives as Potent and Selective Human A3 Adenosine Receptor Antagonists. Synthesis, Pharmacological Evaluation and Ligand-Receptor Modeling" J. Med. Chem. 50, 4161-4074 (2007)

120.     Dal Ben D, Capranico G, Zagotto G, Palumbo M,  Moro S “DNA topoisomerase II structures and anthracycline activity: insights into ternary complex formation.” Curr. Pharm. Des. 13, 2766-2780 (2007)

1190.   Bacilieri M, Moro S. "Ligand-based drug design methodologies in drug discovery process: an overview." Curr Drug Discov Technol. 3, 155-165 (2006).

118.    Bortolato A,  Moro S “In Silico Binding Free Energy Predictability by Using Linear Interaction Energy (LIE) Method: Bromo-Benzimidazole CK2 Inhibitors as Case Study. J. Chem. Inf. Model. 47, 572-582 (2007)

117.  Cacciari B, Bolcato C, Spalluto G, Klotz KN, Bacilieri M, Deflorian F,  Moro S “Pyrazolo-Triazolo-Pyrimidines as adenosine receptor antagonists: a complete structure-activity profile.” Purinergic Signalling 3, 183-193 (2007)

116.  Pagano MA, Poletto G, Di Maira G, Cozza G, Ruzzene M, Sarno S, Bain J, Elliott M, Moro S, Zagotto G, Meggio F, Pinna LA. “Tetrabromocinnamic Acid (TBCA) and Related Compounds Represent a New Class of Specific Protein Kinase CK2 Inhibitors.” ChemBioChem. 8, 129-139 (2007)

115.    Moro S, Bacilieri M, Deflorian F "Combining ligand-based and structure-based design in the virtual screening arena" Expert Opin. Drug Descov. 2, 37-49 (2007)

114.     Cristalli G, Cacciari B, Dal Ben D, Lambertucci C, Moro S, Spalluto G, Volpini R. " Highlights on the Development of A(2A) Adenosine Receptor Agonists and Antagonists." ChemMedChem 2, 260-281 (2007)

113.    H. Ihmels, D. Otto, A. Faccio, F. Dall'Acqua, G. Viola, S. Moro “Comparative Studies on the DNA-binding Properties of Linear and Angular Dibenzoquinolizinium Ions.” J. Org. Chem. 71, 8401-8411 (2006)

112.   S. Moro, M. Bacilieri, B. Cacciari, C. Bolcato, C. Cusan, G. Pastorin, K. N. Klotz, G. Spalluto “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.“ Biorg. Med. Chem. 14, 4923-4932 (2006)

111.    G. Cozza, P. Bonvini, E. Zorzi, G. Poletto, M.A. Pagano, S. Sarno, A. Donella-Deana, G. Zagotto, A. Rosolen, L.A. Pinna, F. Meggio, S. Moro “Identification of ellagic acid as potent inhibitor of protein kinase CK2: a successful example of a virtual screening application.” J. Med. Chem. 49, 2363-2366 (2006)

110    O. Lenzi, V. Colotta, D. Catarzi, F. Varano, G. Filacchioni, C. Martini, L. Trincavelli, O .Ciampi, K. Varani, F. Marighetti, E. Morizzo, S. Moro “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. J. Med. Chem. 49, 3916-3925 (2006)

109.    S. Moro, F. Varano, G. Cozza, M. A. Pagano, G. Zagotto, A. Chilin, A. Guiotto, D. Catarzi, V. Calotta, L. A. Pinna, F. Meggio “Pyrazoloquinazoline tricyclic system as novel scaffold to design new kinase CK2 inhibitors”. Letter in Drug Design & Discov. 3, 281-284 (2006)

108.    S. Moro, F. Deflorian, M. Bacilieri, G. Spalluto “Ligand-based homology modeling as attractive tool to inspect GPCR structural plasticity.” Curr. Pharm. Des. 12, 2175-2185 (2006)

107.    S. Moro, F. Deflorian, M. Bacilieri, G. Spalluto “G protein-coupled receptors as challenging druggable targets: insights from in silico studies.” New J. Chem. 30, 301-308 (2006)

106    S. Moro, F. Deflorian, M. Bacilieri, G. Spalluto “Novel strategies for the design of new potent and selective human A3 receptor antagonists: an update.” Curr. Med. Chem. 13, 763-771 (2006)

105.    S. Moro, G. Spalluto, Z.-G. Gao, K. A. Jacobson “Progress in the pursuit of therapeutic adenosine receptor antagonists.” Med. Res. Rev. 26, 131-159 (2006)

104.    B. Cacciari, G. Pastorin, C Bolcato, G. Spalluto, M. Bacilieri, S. Moro “A2B adenosine receptor antagonists: recent developments.” Mini Rev. Med. Chem. 5, 1053-1060 (2005)

103.    D. Catarzi, V. Colotta, F. Varano, O. Lenzi, G. Filacchioni, L. Trincavelli, C. Martini, C. Montopoli, S. 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.” J. Med. Chem. 48, 7932-7945 (2005)

102.     S. Moro, M. Bacilieri, B. Cacciari, G. Spalluto “Autocorrelation of Molecular Electrostatic Potential Surface Properties Combined with Partial Least Squares Analysis as New Strategy for the Prediction of the Activity of Human A3 Adenosine Receptor Antagonists.” J. Med. Chem. 48, 5698-5704 (2005)

101. E. Del Grosso, D. Boschi, L. Lazzarato, C. Cena, A. Di Stilo, R. Fruttero, S. Moro, A. Gasco “The Furoxan System as a Flexible Tool to Designing Selective NO-donor COX-2 Inhibitors Endowed with Antiaggregatory and Vasodilating Activities.” Chem. Biodiv. 2, 886-900 (2005)

100. M.G. Ferlin, C. Marzano, L.D. Via, A. Chilin, G. Zagotto, A. Guiotto, S. Moro “New water soluble pyrroloquinoline derivatives as new potential anticancer agents.” Bioorg. Med. Chem. 13, 4733-4739 (2005)

99. G. Pastorin, C. Bolcato, B. Cacciari, K.A. Jacobson, K.-N. Klotz, S. Moro, G. Spalluto “Synthesis and Biological studies of 1,3-Di-n-Propyl-2,4-Dioxo-6-Methyl-8-(Substitued) 1,2,3,4-Tetrahydro [1,2,4]-Triazolo [3,4-f]-Purines as Adenosine Receptor Antagonists: A Molecular Modeling Investigation.” Il Farmaco 60, 643-651 (2005)

98. G. Pastorin, C. Bolcato, B. Cacciari,P PK.A. Jacobson, K.-N. Klotz, C. Montopoli,P  PS. MoroP, PG. SpallutoP P“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 Adenosine Receptor Antagonists.” Il Farmaco 60, 299-306 (2005)

97. A. Brigo, G. I. Mustata, J.M. Briggs, S. Moro “Discovery of HIV-1 Integrase Inhibitors through a Novel Combination of Ligand and Structure-based Drug Design.” Med. Chem. 1, 263-275, (2005)

96. F. Varano, D. Catarzi, V. Colotta, F.R. Calabri, O. Lenzi, G. Filacchioni, A. Galli, C. Costagli, V. Carlà, F. Deflorian, S. Moro “1-Substituted Pyrazolo[1,5-c]quinazolines as Novel Gly/NMDA Receptor Antagonists: Synthesis, Biological Evaluation and Molecular Modeling Study.” Bioorg. Med. Chem. 13, 5536-5549 (2005)

95. S. N. Richter, D. Fabris, S. Moro, M. Palumbo “Dissecting reactivity of clerocidin toward common buffer systems by means of selected drug analogues.” Chem. Res. Toxicol. 18, 35-40 (2005)

94. S. Moro, G. Spalluto, K. A. Jacobson “Recent development on computer aided engineering of GPCR ligands: the human AB3B adenosine receptors as an example.” Trends Pharmacol. Sci. 26, 44-51 (2005)

93. S. Moro, P. Braiuca, F. Deflorian, G. Pastorin, C. Ferrari, B. Cacciari, P. G. Baraldi, K. Varani, P. A. Borea, G. Spalluto “Combined Target-based and Ligand-based Drug Design Approach as 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.” J Med. Chem. 48, 152-162 (2005)

92. D. Catarzi,V. Colotta, F. Varano, F.R. Calabri, O. Lenzi, G. Filacchioni, L. Trincavelli,P PC. Martini, A. Tralli, C. Monopoli, S. Moro “2-Aryl-8-chloro-1,2,4-triazolo[1,5-a]quinoxalin-4-amines as Highly Potent AB1 Band AB3 BAdenosine Receptor Antagonists.” Bioorg. Med. Chem. 13, 705-715 (2005)

91. M. Yarim, S. Moro, B. Hagenbuch, R. Huber, P. Meier-Abt, C. Kaseda, T. Kashima, G. Folkers “Application of QSAR Analysis to Organic Anion Transporting Polypeptide 1a5 (Oatp1a5) Substrates”. Bioorg. Med. Chem. 13, 463-471 (2005)

90.     D. Catarzi,V. Colotta, F. Varano, F.R. Calabri, O. Lenzi, G. Filacchioni, L. Trincavelli,P PC. Martini, A. Tralli, C. Monopoli, S. Moro “2-Aryl-8-chloro-1,2,4-triazolo[1,5-a]quinoxalin-4-amines as Highly Potent AB1 Band AB3 BAdenosine Receptor Antagonists.” Bioorg. Med. Chem. 13, 705-715 (2005)

89. S. Moro, M. Bacilieri, C. Ferrari, G. Spalluto “Autocorrelation of Molecular Electrostatic Potential Surface Properties combined with Partial Least Squares Analysis as alternative attractive tool to generate ligand-based 3D-QSARs. Curr. Drug Disc. Tech. 2, 13-21 (2005)

88. B. Cacciari, G. Pastorin, S. Moro, G. Spalluto “Potent and Selective A2A BAdenosine Receptor Antagonists: Recent improvements”. Frontiers in Medicinal Chemistry, vol. 2, pp. 49-62, Bentham Science Publishers Ltd. (2005)

87.  Del Grosso E, Boschi D, Lazzarato L, Cena C, Di Stilo A, Fruttero R, Moro S, Gasco A. "The furoxan system: design of selective nitric oxide (NO) donor inhibitors of COX-2 endowed with anti-aggregatory and vasodilating activities." Chem. Biodivers. 2, 886-900 (2005).

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