| 141. | Moi, D. Bonanni, S. Belluti, P. Linciano, A. Citarella, S. Franchini, C. Sorbi, C. Imbriano, L. Pinzi, G. Rastelli. Discovery of potent pyrrolo-pyrimidine and purine HDAC inhibitors for the treatment of advanced prostate cancer. Eur. J. Med. Chem., 2023; 260:115730. (IF=7.088) |
| 140. | L. Pinzi, N. Bisi, C. Sorbi, S. Franchini, N. Tonali, G. Rastelli. Insights into the Structural Conformations of the Tau Protein in Different Aggregation Status. Molecules 2023, 28(11), 4544. (IF=4.6) |
| 139. | L. Bernal, L. Pinzi, G. Rastelli. Identification of Promising Drug Candidates against Prostate Cancer through Computationally-Driven Drug Repurposing. Int. J. Mol. Sci. 2023, 24(4), 3135. (IF=6.208) |
| 138. | A. Tinivella, J.C. Nwachukwu, A. Angeli, F. Foschi, A.L. Benatti, L. Pinzi, T. Izard, M. Ferraroni, R. Erumbi, M.S. Christodoulou, D. Passarella, C.T. Supuran, K.W. Nettles, G. Rastelli. Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur. J. Med. Chem. 2023, 246, 115011. (IF= 7.088) |
| 137. | F. Foschi, A. Tinivella, V. Crippa, L. Pinzi, L. Mologni, D. Passarella, G. Rastelli. Structure-activity exploration of a small-molecule allosteric inhibitor of T790M/L858R double mutant EGFR.” J. Enz
yme
Inhib. Med. Chem.
2023, 38(1), 239-245. (IF=5.756) |
| 136. | D. Bonanni, L. Pinzi, G. Rastelli. Development of Machine Learning Classifiers to Predict Compound Activity on Prostate Cancer Cell Lines. J. Cheminform. 2022, 14(1), 77. (IF=8.48) |
| 135. | G. Rastelli. Meet the Editorial Board member. Curr. Med. Chem. 2022, 29, 2565. (IF=4.53) |
| 134. | D. Moi, A. Citarella, D. Bonanni, L. Pinzi, D. Passarella, A. Silvani, C. Giannini, G. Rastelli. Synthesis of potent and selective HDAC6 inhibitors led to unexpected opening of quinazoline ring, RSC Adv. 2022, 12, 11548-11556 (IF=3.361) |
| 133. | A. Tinivella, L. Pinzi, G. Gambacorta, I. Baxendale, G. Rastelli. Identification of potential biological targets of oxindole scaffolds via in silicorepositioning strategies. F1000Research 2022, 11 (Chem Inf Sci), 217. (IF=0.939) |
| 132. | D. Bonanni, A. Citarella, D. Moi, L. Pinzi, E. Bergamini, G. Rastelli. Dual Targeting Strategies on Histone Deacetylate 6 (HDAC6) and Heat Shock Protein 90 (Hsp90). Curr. Med. Chem. 2022, 29, 1474-1502. (IF=4.53) |
| 131. | L. Pinzi, A. Tinivella, G. Rastelli. Chemoinformatics analyses of Tau ligands reveal key molecular requirements for the identification of potential drug candidates against Tauopathies. Molecules 2021, 26, 5039. (IF=4.411) |
| 130. | A. Citarella, D. Moi, L. Pinzi, D. Bonanni, G. Rastelli. Hydroxamic Acid Derivatives: from Synthetic Strategies to Medicinal Chemistry Applications. ACS Omega 2021, 6, 21843-21849. (IF=3.512) |
| 129. | L. Pinzi, F. Foschi, M.S. Christodoulou, D. Passarella, G. Rastelli. Design and synthesis of Hsp90 inhibitors with B-Raf and PDHK1 multi-target activity. ChemistryOpen 2021, 10, 1177-1185. (IF=2.911) |
| 128. |
P. Linciano, L. Pinzi, S. Belluti, R. Benedetti, D. Moi, L. Altucci, S. Franchini, C. Imbriano, C. Sorbi, G. Rastelli. Inhibitors of Histone Deacetylase 6 based on a novel 3-hydroxy-isoxazole zinc binding group. J. Enzyme Inhib. Med. Chem. 2021, 36, 2080-2086. (IF=5.051)
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| 127. |
L. Pinzi, A. Tinivella, L. Gagliardelli, D. Beneventano, G. Rastelli
.
LigAdvisor: a versatile and user-friendly web-platform for drug design
.
Nucleic Acids Res. 2021, 49, W326-W335. (IF=16.971)
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| 126. | V. Brighenti, R. Iseppi, L. Pinzi, A. Mincuzzi, A. Ippolito, P. Messi, S. M. Sanzani, G. Rastelli, F. Pellati Antifungal Activity and DNA Topoisomerase Inhibition of Hydrolisable Tannins from Punica granatum L. Int. J. Mol. Sci. 2021, 22, 4175. (IF=4.556) |
| 125. | A. Tinivella, L. Pinzi, G. Rastelli. Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models. J. Cheminform. 2021, 13, 18. (IF=5.318) |
| 124. | L. Pinzi, A. Tinivella, F. Caporuscio, G. Rastelli. Drug repurposing and polypharmacology to fight SARS-CoV-2 through inhibition of the main protease. Front. Pharmacol. 2021, 12, 636989. (IF=4.225) |
| 123. | P. Linciano, R. Benedetti, L. Pinzi, F. Russo, U. Chianese, C. Sorbi, L. Altucci, G. Rastelli, L. Brasili, S. Franchini. Investigation of the effect of different linker chemotypes on the inhibition of histone deacetylases (HDACs). Bioorg. Chem. 2021, 106, 104462. (IF=4.831) |
| 122. | M. Gütschow, J.J.V. Eynde, J. Jampilek, C. Kang, A.A. Mangoni, P. Fossa, R. Karaman, A. Trabocchi, P.J.H. Scott, J. Reynisson, S. Rapposelli, S. Galdiero, J.-Y. Winum, C. Brullo, K. Prokai-Tatrai, A.K. Sharma, M. Schapira, Y.-T. Azuma, L. Cerchia, M. Spetea, G. Torri, S. Collina, A. Geronikaki, A.T. García-Sosa, M.H. Vasconcelos, M.E. Sousa, I. Kosalec, T. Tuccinardi, I.F. Duarte, J.A.R. Salvador, M. Bertinaria, M. Pellecchia, J. Amato, G. Rastelli, P.A.C. Gomes, R.C. Guedes, J.-M. Sabatier, A. Estévez-Braun, B. Pagano, S. Mangani, R. Ragno, G. Kokotos, M. Brindisi, F.V. González, F. Borges, M. Miloso, J. Rautio, D. Muñoz-Torrero. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–7 Molecules 2020, 25, 2968. (IF=3.267) |
| 121. | L. Pinzi, R. Benedetti, L. Altucci, G. Rastelli. Design of Dual Inhibitors of Histone Deacetylase 6 and Heat Shock Protein 90. ACS Omega 2020, 5, 11473-11480 (IF=2.584). |
| 120. | G. Rastelli, F. Pellati, L. Pinzi, M.C. Gamberini. Repositioning natural products in drug discovery. Molecules 2020, 25, 1154. (IF=3.267) |
| 119. | L. Pinzi, G. Rastelli. Identification of target associations for polypharmacology from analysis of crystallographic ligands of the Protein Data Bank. J. Chem. Inf. Model. 2020, 60, 372-390. (IF=3.966) |
| 118. | J.J. Vanden Eynde, A.A. Mangoni, J. Rautio, J. Leprince, Y.T. Azuma, A.T. García-Sosa, C. Hulme, J. Jampilek, R. Karaman, W. Li, P.A.C. Gomes, D. Hadjipavlou-Litina, R. Capasso, A. Geronikaki, L. Cerchia, J.M. Sabatier, R. Ragno, T. Tuccinardi, A. Trabocchi, J.Y. Winum, F.J. Luque, K. Prokai-Tatrai, M. Spetea, M. Gütschow, I. Kosalec, C. Guillou, M.H. Vasconcelos, G. Kokotos, G. Rastelli, M.E. de Sousa, C. Manera, S. Gemma, S. Mangani, C. Siciliano, S. Galdiero, H. Liu, P.J.H. Scott, C. de Los Ríos, L.A. Agrofoglio, S. Collina, R.C. Guedes, D. Muñoz-Torrero. Breakthroughs in medicinal chemistry: New targets and mechanisms, new drugs, new hopes-6. Molecules 2020, 25, 119 (IF=3.267). |
| 117. | L. Pinzi, G. Rastelli. Molecular Docking: Shifting Paradigms in Drug Discovery. Int J Mol Sci. 2019, 20 (18), 4331. (IF: 4.183) |
| 116. | M.L. Di Paolo, M.S. Christodoulou, A.M. Calogero, L. Pinzi, G. Rastelli, D. Passarella, G. Cappelletti, L. Dalla Via. 2-Phenyloxazole-4-carboxamide as scaffold for selective inhibition of human monoamine oxidase B. ChemMedChem 2019, 14 (18), 1641-1652 (IF=3.016) |
| 115. | L. Pinzi, C. Lherbet, M. Baltas, F. Pellati, G. Rastelli. In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA). Molecules 2019, 24, 2567-2575. (IF=3.06) |
| 114. | G. Rastelli, L. Pinzi. Refinement and rescoring of virtual screening results. Front. Chem. 2019, 7, 498. (IF=3.782) |
| 113. | D. Graziani, S. Caligari, E. Callegari, C. De Toma, M. Longhi, F. Frigerio, R. Dilernia, S. Menegon, L. Pinzi, L. Pirona, V. Tazzari, A.E. Valsecchi, G. Vistoli, G. Rastelli, C. Riva. Evaluation of Amides, Carbamates, Sulfonamides, and Ureas of 4-Prop-2-ynylidenecycloalkylamine as Potent, Selective, and Bioavailable Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5. J. Med. Chem. 2019, 62, 1246-1273. (IF=6.253)
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| 112. |
A. Anighoro, L. Pinzi, G. Rastelli, J. Bajorath. Virtual Screening for Hsp90/B-Raf inhibitors, in: Roy K (Ed.) "Multi-Target Drug Design Using Chem-Bioinformatic Approaches". Methods of Pharmacology and Toxicology, Humana Press, New York, NY, 2019 pp. 355-365.
DOI 10.1007/7653_2017_1
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111. | A. Tinivella, G. Rastelli. Investigating the selectivity of allosteric inhibitors for mutant T790M EGFR over wild type using molecular dynamics and binding free energy calculations. ACS Omega 2018, 3, 16556-16562. (IF=2.584)
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| 110. | L. Carlino, M.S. Christodoulou, V. Restelli, F. Caporuscio, F. Foschi, M.S. Semrau, E. Costanzi, A. Tinivella, L. Pinzi, L. Lo Presti, R. Battistutta, P. Storici, M. Broggini, D. Passarella, G. Rastelli. Structure-Activity Relationships of Hexahydrocyclopenta[c]quinoline Derivatives as Allosteric Inhibitors of CDK2 and EGFR. ChemMedChem 2018, 13, 2627-2634. (IF=3.009)
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| 109. | L. Pinzi, F. Caporuscio, G. Rastelli. Selection of protein conformations for structure-based polypharmacology studies. Drug Discov. Today 2018, 23, 1889-1896. (IF=6.848)
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| 108. |
N. Sturm, A. Tinivella, G. Rastelli. Exploration and Comparison of the Geometrical and Physicochemical Properties of an alpha-C Allosteric Pocket in the Structural Kinome. J. Chem. Info. Model. 2018, 58, 1094-1103. (IF=3.804)
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| 107. |
F. Caporuscio, A. Tinivella, V. Restelli, M.S. Semrau, L. Pinzi, P. Storici, M. Broggini, G. Rastelli.
Identification of small-molecule EGFR allosteric inhibitors by high-throughput docking. Future Med. Chem. 2018, 10, 1545-1553.(IF=3.969) |
| 106. |
L. Pinzi, A. Anighoro, J. Bajorath, G. Rastelli. Identification of 4-aryl-1H-pyrrole[2,3-b]pyridine derivatives for the development of new B-Raf inhibitors. Chem. Biol. Drug. Des. 2018, 92, 1382-1386. (IF=2.396)
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105. |
D. Stumpfe, A. Tinivella, G. Rastelli, J. Bajorath. Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies. RSC Adv. 2017, 7, 41265–41271 (IF=3.289) |
| 104. |
A. Anighoro, L. Pinzi, G. Marverti, J. Bajorath, G. Rastelli. Heat shock protein 90 and serine/threonine kinase B-Raf inhibitors have overlapping chemical space. RSC Adv. 2017, 7, 31069–31074 (IF=3.289). |
| 103. | E. Bonandi, M.S. Christodoulou, G. Fumagalli, D. Perdicchia, G. Rastelli, D. Passarella. 1,2,3-Triazole ring as bioisostere in medicinal chemistry. Drug Discov. Today 2017, in press (IF=5.625) |
| 102. | E. March-Vila, L. Pinzi, N. Sturm, A. Tinivella, O. Engkvist, H. Chen, G. Rastelli. On the integration of in-silico drug design methods for drug repurposing. Front. Pharmacol. 2017, DOI: 10.3389/fphar.2017.00298. (IF=4.418) |
| 101. | A. Gabba, S. Robakiewicz, B. Taciak, K. Ulewicz, G. Broggini, G. Rastelli, M. Krol, P.V. Murphy, D. Passarella. Synthesis and Biological Evaluation of Migrastatin Macrotriazoles. Eur. J. Org. Chem. 2017 (1), 60-69 (IF= 3.068). |
| 100. | M.S. Christodoulou, F. Caporuscio, V. Restelli, L. Carlino, G. Cannazza, E. Costanzi, C. Citti, L. Lo Presti, P. Pisani, R. Battistutta, M. Broggini, D. Passarella, G. Rastelli. Probing an allosteric pocket of CDK2 with small-molecules. ChemMedChem 2017, 12, 33-41 (IF=2.98) |
|
99. | U.M. Battisti, C. Citti, G. Rastelli, L. Pinzi, G. Puja, F. Ravazzini, G. Ciccarella, D. Braghiroli, G. Cannazza. An unexpected reversal in the pharmacological stereoselectivity of benzothiadiazine AMPA positive allosteric modulators: R-(-)-7-Chloro-5-(3-furanyl)-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine1,1-dioxide. Medchemcomm 2016, 7, 2410-2417 (IF=2.319). |
| 98. | L. Carlino, G. Rastelli. Dual Kinase-Bromodomain Inhibitors in Anticancer Drug Discovery: A Structural and Pharmacological Perspective. J. Med. Chem. 2016, 59, 9305-9320 (IF=5.589). |
| 97. | F. Caporuscio, G. Rastelli. Exploiting computationally derived out-of-the-box protein conformations for drug design. Future Med. Chem. 2016, 8, 1887-1897 (IF=3.345) |
| 96. | F. Pellati, G. Rastelli. Novel and less explored chemotypes of natural origin for the inhibition of Hsp90. Medchemcomm 2016, 7, 2063-2075 (IF=2.319) |
| 95. | P. Pisani, F. Caporuscio, L. Carlino, G. Rastelli. Molecular Dynamics Simulations and Classical Multidimensional Scaling Unveil New Metastable States in the Conformational Landscape of CDK2. Plos One 2016, 11(4):e0154066 (IF=3.234). |
| 94. | M. Marabese, E. Caiola, M.C. Garassino, G. Rastelli, G. Settanni, S. Brugnara, M. Broggini, M. Ganzinelli. G48A, a New KRAS Mutation Found in Lung Adenocarcinoma. J. Thorac. Oncol. 2016, 11, 1170-1175 (IF=5.282). |
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93. | R. Reid, M. Sgobba, B. Raveh, G. Rastelli, A. Sali, D.V. Santi. Analytical and simulation-based models for drug release and gel-degradation in a Tetra-PEG hydrogel drug-delivery system. Macromolecules 2015, 48, 7359–7369 (IF=5.8) |
| 92. | G. Rastelli, L. Pinzi. Computational polypharmacology comes of age. Front. Pharmacol. 2015, 6, 157 (IF=3.802)
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| 91. | P. Vincetti, F. Caporuscio, S. Keptein, A. Gioiello, V. Mancino, Y. Suzuki, N. Yamamoto, E. Crespan, A. Lossani, G. Maga, G. Rastelli, D. Castagnolo, J. Neyts, P. Leyssen, G. Costantino, M. Radi. Discovery of multi-target antivirals acting on both the dengue virus NS5-NS3 interaction and the host Src/Fyn kinases. J. Med. Chem. 2015, 58, 4964-4975. (IF=5.447) |
| 90. | A. Anighoro, D. Graziani, I. Bettinelli, A. Cilia, C. De Toma, M. Longhi, F. Mangiarotti, S. Menegon, L. Pirona, E. Poggesi, C. Riva, G. Rastelli. Insights into the interaction of negative allosteric modulators with the metabotropic glutamate receptor 5: discovery and computational modeling of a new series of ligands with nanomolar affinity. Bioorg. Med. Chem. 2015, 23, 3040-3058. (IF=2.951). |
| 89. | C. Micelli, G. Rastelli. Histone deacetylases: structural determinants of inhibitor selectivity. Drug Discov. Today 2015, 20, 718-735. (IF=5.964) |
| 88. | A. Anighoro, D. Stumpfe, K. Heikamp, K. Beebe, L.M. Neckers, J. Bajorath, G. Rastelli. Computational polypharmacology analysis of the Heat Shock Protein 90 Interactome. J. Chem. Inf. Model. 2015, 55, 676-686. (IF=4.068) |
| 87. | S. Raimondi, A. Anighoro, A. Quartieri, A. Amaretti, F.A. Tomás-Barberán, G. Rastelli, M. Rossi. Role of bifidobacteria in the hydrolysis of chlorogenic acid. MicrobiologyOpen 2015, 4, 41-52. |
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86. | A. Anighoro, Jürgen Baiorath, G. Rastelli. Polypharmacology: Challenges and opportunities in drug discovery. J. Med. Chem. 2014, 57, 7874-7887. (IF=5.614).
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| 85. | G. Rastelli, A. Anighoro, M. Kripchova, L. Carrassa, M. Broggini. Structure-based Discovery of the First Allosteric Inhibitors of Cyclin-Dependent Kinase 2. Cell Cycle 2014, 13, 2296-2305. (IF= 5.321)
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| 84. | G. Rastelli. Dimerization hot spots in the structure of human Hsp90. Medchemcomm 2014, 5, 797-801. (IF=2.722) |
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83. | A. Anighoro, D. Stumpfe, K. Heikamp, J. Bajorath, G. Rastelli. Targeting the Hsp90 interactome using in silico polypharmacology approaches. La Chimica & L'Industria 2013, 4 105-106. |
| 82. | A. Anighoro, G. Rastelli. BEAR, a molecular docking refinement and rescoring method. Comput. Mol. Biosci. 2013, 3, 27-31. |
| 81. | A. Anighoro, G. Rastelli. Enrichment factor analyses on G-protein coupled receptors with known Crystal structure. J. Chem. Inf. Model. 2013, 53, 739-743. (IF=4.675) |
| 80. | G. Rastelli. Emerging topics in structure-based virtual screening. Pharm. Res. 2013, 30, 1458-1463. (IF=4.742) |
| 79. | L. Palmieri, G. Rastelli. Alpha-C helix displacement as a general approach for portein kinases allosteric modulations. Drug Discov. Today 2013, 18, 407-414. (IF=6.828) |
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78. | M. Sgobba, F. Caporuscio, A. Anighoro, C. Portioli, G. Rastelli. Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations. Eur. J. Med. Chem. 2012, 58, 431-440 (IF=3.346) |
| 77. | M.D. Parenti, G. Rastelli.
Advances and applications of binding affinity prediction methods in drug discovery
. Biotechnol. Adv. 2012, 30, 244-250. (IF=9.646) |
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76. | E. Muzzioli, A. Del Rio, G. Rastelli. Assessing protein kinase selectivity with molecular dynamics and MM-PBSA binding free energy calculations. Chem. Biol. Drug Des. 2011, 78, 252-279. (IF=2.527) |
| 75. | F. Caporuscio, G. Rastelli, C. Imbriano, A. Del Rio. Structure-Based Design of Potent Aromatase Inhibitors by High-Throughput Docking. J. Med. Chem. 2011, 54, 4006-4017. (IF=5.207) |
| 74. | G. Degliesposti, C. Portioli, M.D. Parenti, G. Rastelli. BEAR, a novel virtual screening methodology for drug discovery. J. Biomol. Screen. 2011, 16, 129-133. (IF=2.5) |
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73. | G. Rastelli, G. Degliesposti, M. Parenti, C. Portioli. BEAR: una piattaforma di screening virtuale al servizio delle aziende farmaceutiche e biotecnologiche. La Chimica & L`Industria 2010, 10, 124-125. |
| 72. | G. Rastelli, G. Degliesposti, M.D. Parenti, C. Portioli. Una piattaforma di screening virtuale al servizio delle aziende farmaceutiche e biotecnologiche. LAB-Il mondo del laboratorio 2010, 7, 120-121. |
| 71. | M. Sgobba, R. Forestiero, G. Degliesposti, G. Rastelli. Exploring the binding site of C-terminal Hsp90 inhibitors. J. Chem. Inf. Model. 2010, 50, 1522-1528. (IF=4.742) |
| 70. | A. Del Rio, M. Sgobba, M.D. Parenti, G. Degliesposti, R. Forestiero, C. Percivalle, PF. Conte, M. Freccero, G. Rastelli. A Computational Workflow for the Design of Irreversible Inhibitors of Protein Kinases. J. Comput.-Aided Mol. Des. 2010, 24, 183-194. (IF=3.374) |
| 69. | G. Rastelli, A. Del Rio, G. Degliesposti, M. Sgobba. Fast and accurate predictions of relative binding free energies using MM-PBSA and MM-GBSA. J. Comput. Chem. 2010, 31, 797-810. (IF=4.05) |
| 68. | M.D. Parenti, G. Degli Esposti, C. Portioli, G. Rastelli. Binding estimation after refinement: BEARing out an innovative virtual screening methodology. J. Biotechnol. 2010, 150, Supplement 1, S94-95. DOI 10.1016/j.jbiotec.2010.08.244. (IF=3.045) |
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67. | G. Rastelli. Disegnare i farmaci al computer. Linx Magazine 2009, 4, 14-19. |
| 66. | M. Sgobba, G. Rastelli. Structure-based and in silico design of Hsp90 inhibitors. ChemMedChem 2009, 4, 1399-1409. (IF=3.306) |
| 65. | A. Del Rio, B.F. Baldi, G. Rastelli. Activity prediction and structural insights of Extracellular Signal-Regulated Kinase 2 inhibitors with molecular dynamics simulations. Chem. Biol. Drug Des. 2009, 74, 630-635. (IF=2.527) |
| 64. | V. Kasam, J. Salzeman, M. Botha, A. Dacosta, G. Degliesposti, R. Isea, D. Kim, A. Maass, C. Kenyon, G. Rastelli, M. Hofmann-Apitius, V. Breton. WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures. Malaria J. 2009, 8, 88. (IF=3.489)
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| 63. | G. Rastelli, G. Degliesposti, A. Del Rio, M. Sgobba. Binding estimation after refinement, a new automated procedure for the refinement and rescoring of docked ligands in virtual screening. Chem. Biol. Drug Des. 2009, 73, 283-286. (IF=2.527) |
| 62. | G. Degliesposti, V. Kasam, A. Da Costa, H.K. Kang, N. Kim, D.W. Kim, V. Breton, D. Kim, G. Rastelli. Design and discovery of plasmepsin inhibitors using an automated workflow on large scale grids. ChemMedChem 2009, 4, 1164-1173. (IF=3.306) |
| 61. | V. Breton, D. Kim, G. Rastelli. WISDOM, a grid enabled drug discovery initiative against malaria in Grid Computing: infrastructure, Service, and Applications . CRC press, a Taylor & Francis company, USA, ISBN 9781420067668, 2009, 359-387. |
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60. | G. Rastelli, R. Rosenfeld, R. Reid, D. V. Santi. Molecular modeling and crystal structure of ERK2-Hypothemycin complexes. J. Struct. Biol. 2008, 164, 18-23. (IF=4.059) |
| 59. | M. Sgobba, G. Degliesposti, A. M. Ferrari, G. Rastelli. Structural models and binding site prediction of the C-terminal domain of human Hsp90: a new target for anticancer drugs. Chem. Biol. Drug Des. 2008, 71, 420-433. (IF=2.527) |
| 58. | T. Rossi, A. Coppi, E. Bruni, M. Sgobba, G. Degliesposti, G. Rastelli. In vitro effects of Plasmodium falciparum Dihydrofolate reductase inhibitors on normal and cancer cell proliferation. ChemMedChem 2008, 3, 421-424. (IF=3.306) |
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57. | A. M. Ferrari, G. Degliesposti, M. Sgobba, G. Rastelli. Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors. Bioorg. Med. Chem. 2007, 15, 7865-7877. (IF=2.978) |
| 56. | N. Jacq, V. Breton, H.Y. Chen, L.Y. Ho, M. Hofmann, V. Kasam, H.C. Lee, Y. Legré, S.C. Lin, A. Maaß, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reichstadt, J. Salzemann. Virtual screening on large scale grids. Parallel Comput. 2007, 33, 289-301. (IF=1.086) |
| 55. | N. Jacq, V. Breton, H-Y Chen, L-Y Ho, M. Hofmann, H-C Lee, Y. Legré, S.C. Lin, A. Maaß, E. Medernach, I. Merelli, L. Milanesi, G. Rastelli, M. Reichstadt, J. Salzemann, H. Schwichtenger, M. Sridhar, V. Kasam, Y-T Wu, M. Zimmermann. Grid-enabled high throughput virtual screening . In Distributed, High-Performance and Grid Computing in Computational Biology , bookseries Lecture Notes in Computer Science. W. Dubitzky et al.(Eds.). Springer-Verlag Berlin Heidelberg. ISBN 978-3-540-69841-8, 2007, 4360, 45-59. |
| 54. | A. M. Ferrari, M. Sgobba, M.C. Gamberini, G. Rastelli. Relationship between quantum-chemical descriptors of proton dissociation and experimental acidity constants of variously hydroxylated coumarins. Identification of the biologically active species for xanthine oxidase inhibition. Eur. J. Med. Chem. 2007, 42, 1028-1031. (IF=3.193) |
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53. | G. Rastelli, Z. Q. Tian, Z. Wang, D. Myles, Y. Liu. Structure-based design of 7-carbamate analogs of geldanamycin. Bioorg. Med. Chem. Lett. 2005, 15, 5016-5021. |
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52. | Z. Q. Tian, Y. Liu, D. Zhang, Z. Wang, S. D. Dong, C. W. Carreras, Y. Zhou, G. Rastelli, D. V. Santi, D. C. Myles. Synthesis and biological activities of novel 17-aminogeldanamycin derivatives. Bioorg. Med. Chem. 2004, 12, 5317-5329. |
| 51. | M. D. Parenti, S. Pacchioni, A. M. Ferrari, G. Rastelli. Three-dimensional quantitative structure-activity relationship analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors using a pharmacophore generation approach. J. Med. Chem. 2004, 47, 4258-4267. |
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50. | G. Rastelli, S. Pacchioni, W. Sirawaraporn, R. Sirawaraporn, M.D. Parenti, A.M. Ferrari. Structure of Plasmodium vivax dihydrofolate reductase determined by homology modeling and molecular dynamics refinement. Bioorg. Med. Chem. Lett. 2003, 13, 3257-3260. |
| 49. | S. Ghelli, M. Rinaldi, D. Barlocco, A. Gelain, P. Pecorari, D. Tondi, G. Rastelli, M.P. Costi. Ortho-halogen naphthaleins as specific inhibitors of Lactobacillus casei thymidylate synthase. Conformational properties and biological activity. Bioorg. Med. Chem. 2003, 11, 951-963. |
| 48. | G. Rastelli, S. Pacchioni, W. Sirawaraporn, R. Sirawaraporn, M.D. Parenti, A.M. Ferrari. Docking and database screening reveal new classes of Plasmodium falciparum Dihydrofolate Reductase inhibitors. J. Med. Chem. 2003, 46, 2834-2845. |
| 47. | J.M. Jez, J.C.H. Chen, G. Rastelli, R.M. Stroud, D.V. Santi. Crystal structure and molecular modeling of 17-DMAG in complex with human Hsp90. Chem. Biol. 2003, 10, 361-368. |
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46. | L. Costantino, A.M. Ferrari, M.C. Gamberini, G. Rastelli. Nitrophenyl derivatives as Aldose Reductase inhibitors. Bioorg. Med. Chem. 2002, 10, 3923-3931. |
| 45. | I. Cecconi, A. Scaloni, G. Rastelli, M. Moroni, P.G. Vilardo, L. Costantino, M. Cappiello, D. Garland, D. Carper, J.M. Petrash, A. Del Corso, U. Mura. Oxidative modification of Aldose Reductase induced by copper ion. Definition of the metal-protein interaction mechanism. J. Biol. Chem. 2002, 277, 42017-42027. |
| 44. | W. Sirawaraporn, R. Sirawaraporn, S. Yongkiettrakul, A. Amornpol, G. Rastelli, S. Kamchonwongpaisan, Y. Yuthavong. Mutational analysis of Plasmodium falciparum dihydrofolate reductase: the role of aspartate 54 and phenylalanine 223 on catalytic activity and antifolate binding. Mol. Biochem. Parasitol. 2002, 121, 185-193. |
| 43. | G. Rastelli, A.M. Ferrari, L. Costantino, M. C. Gamberini. Discovery of new inhibitors of aldose reductase from molecular docking and database screening. Bioorg. Med. Chem. 2002, 10, 1437-1450. |
| 42. | G. Rastelli, L. Costantino, M. C. Gamberini, A. Del Corso, U. Mura, J.M. Petrash, A.M. Ferrari, S. Pacchioni. Binding of 1-benzopyran-4-one derivatives to aldose reductase: a free energy perturbation study. Bioorg. Med. Chem. 2002, 10, 1427-1436. |
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41. | G.A. Pinna, M.A. Pirisi, G.E. Grella, L. Gherardini, J.M. Mussinu, G. Paglietti, A.M. Ferrari, G. Rastelli. Synthesis and cytotoxicity of bis(benzo[g]indole-3-carboxamides) and related compounds. Arch. Pharm. 2001, 334, 337-344. |
| 40. | L. Costantino, A. Del Corso, G. Rastelli, J. M. Petrash, U. Mura. 7-Hydroxy-2-substituted-4-H-1-benzopyran-4-one derivatives as aldose reductase inhibitors: a SAR study. Eur. J. Med. Chem. 2001, 36, 697-703. |
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39. | D. Rakowitz, G. Heinisch, P. Lukavsky, S. Kiendler, C. Trenkwalder, D. Barlocco, G. Rastelli, L. Costantino. A series of diarylsubstituted oximes as potential substrates for new aldose reductase inhibitors. J. Heterocycl. Chem. 2000, 37, 1089-1096. |
| 38. | A. Del Corso, L. Costantino, G. Rastelli, F. Buono, U. Mura. Aldose reductase does catalyse the reduction of glyceraldehyde through a stoichiometric oxidation of NADPH. Exp. Eye Res. 2000, 71, 515-521. |
| 37. | L. Costantino, G. Rastelli, G. Cignarella, D. Barlocco. Synthesis and aldose reductase inhibitory activity of a new series of benzo[h]cinnolinone derivatives. Farmaco 2000, 55, 544-552. |
| 36. | G. Rastelli, L. Antolini, S. Benvenuti, L. Costantino. Structural bases for the inhibition of aldose reductase by phenolic compounds. Bioorg. Med. Chem. 2000, 8, 1151-1158. |
| 35. | L. Costantino, G. Rastelli, M. Cristina Gamberini, D. Barlocco. Pharmacological approaches to the treatment of diabetic complications. Expert Opin. Ther. Pat. 2000, 10, 1245-1262. |
| 34. | G. Rastelli, W. Sirawaraporn, P. Sompornpisut, T. Vilaivan, S. Kamchonwongpaisan, R. Quarrel, G. Lowe, Y. Thebtaranonth, Y. Yuthavong. Interaction of pyrimethamine, cycloguanil, WR99210 and their analogues with Plasmodium falciparum dihydrofolate reductase: Structural basis of antifolate resistance. Bioorg. Med. Chem. 2000, 8, 1117-1128. |
| 33. | G.A. Pinna, M.M. Curzu, G. Murineddu, G. Chelucci, G. Cignarella, E. Menta, H.W. Krell, G. Rastelli, A.M. Ferrari. Preparation of Thieno[3,2-h]cinnolinones as matrix metalloprotease inhibitors. Arch. Pharm. 2000, 333, 37-47. |
| 32. | L. Costantino, G. Rastelli, M.C. Gamberini, M.P. Giovannoni, V. Dal Piaz, P. Vianello, D. Barlocco. Isoxazolo-[3,4-d]-pyridazin-7-(6H)-one as a potential substrate for new aldose reductase inhibitors. J. Med. Chem. 1999, 42, 1894-1900. |
| 31. | L. Costantino, G. Rastelli, M.C. Gamberini, J.A. Vinson, P. Bose, A. Iannone, M. Staffieri, L. Antolini, A. Del Corso, U. Mura, A. Albasini. 1-benzopyran-4-one antioxidants as aldose reductase inhibitors. J. Med. Chem. 1999, 42, 1881-1893. |
| 30. | L. Costantino, G. Rastelli, P. Vianello, G. Cignarella, D. Barlocco. Diabetes complications and their potential prevention: Aldose reductase inhibition and other approaches. Med. Res. Rev. 1999, 19, 3-23. |
| 29. | I. Cecconi, M. Moroni, P.G. Vilardo, M. Dal Monte, P. Borella, G. Rastelli, L. Costantino, D. Garland, D. Carper, J.M. Petrash, A. Dal Corso, U. Mura. Oxidative modification of Aldose reductase induced by copper ion. Factors and conditions affecting the process. Biochemistry 1998, 37, 14167-14174. |
| 28. | M. Plessi, D. Bertelli, G. Rastelli, A. Albasini, A. Monzani. Fruits of ribes, rubus, vaccinium and prunus genus. Metal contents and genome. Fresenius J. Anal. Chem. 1998, 361, 353-354. |
| 27. | G. Rastelli, L. Costantino, P. Vianello, D. Barlocco. Free energy perturbation studies on binding of the inhibitor 5,6-dihydrobenzo [h]cinnolin-3(2H)one-2-acetic acid and its methoxylated analogs to aldose reductase. Tetrahedron 1998, 54, 9415-9428. |
| 26. | G. Rastelli, L. Costantino. Molecular dynamics simulations of the structure of aldose reductase complexed with the inhibitor tolrestat. Bioorg. Med. Chem. Lett. 1998, 8, 641-646. |
| 25. | L. Costantino, G. Rastelli, G. Cignarella, P. Vianello, D. Barlocco. New aldose reductase inhibitors as potential agents for the prevention of long-term diabetic complications. Expert Opin. Ther. Pat. 1997, 7, 843-858. |
| 24. | G. Rastelli, L. Costantino, A. Albasini. A model of the interaction of substrates and inhibitors with xanthine oxidase. J. Am. Chem. Soc. 1997, 119, 3007-3016. |
| 23. | G. Rastelli, P. Vianello, D. Barlocco, G. Cignarella, L. Costantino, A. Del Corso, U. Mura. Structure-based design of an inhibitor modeled at the substrate active site of aldose reductase. Bioorg. Med. Chem. Lett. 1997, 7, 1897-1902. |
| 22. | S. Ghelli, M.P. Costi, D. Barlocco, M. Rinaldi, D. Tondi, P. Pecorari, G. Rastelli. 1H-NMR conformational studies of some phtalein derivatives acting as thymidylate synthase inhibitors. Bollettino Chimico Farmaceutico 1997, 136, 330-333. |
| 21. | L. Costantino, G. Rastelli, K. Vescovini, G. Cignarella, P. Vianello, A. Del Corso, M. Cappiello, U. Mura, D. Barlocco. Synthesis, activity and molecular modelling of a new series of tricyclic pyridazinones as selective aldose reductase inhibitors. J. Med. Chem. 1996, 39, 4396-4405. |
| 20. | S. Ghelli, G. Rastelli, D. Barlocco, M. Rinaldi, D. Tondi, P. Pecorari, M.P. Costi. Conformational analysis of phtalein derivatives acting as thymidylate synthase inhibitors by means of 1H-NMR and quantum chemical calculations. Bioorg. Med. Chem. 1996, 4, 1783-1794. |
| 19. | L. Costantino, G. Rastelli, A. Albasini. Natural polyhydroxylated compounds as inhibitors of xanthine oxidase. Die Pharmazie 1996, 51, 994-995. |
| 18. | L. Costantino, G. Rastelli, A. Albasini. A rational approach to the design of flavones as xanthine oxidase inhibitors. Eur. J. Med. Chem. 1996, 31, 693-699. |
| 17. | M.P. Costi, G. Rastelli, M. Rinaldi, M. Cevolani, P. Pecorari. Model chemical studies of thymidylate synthase. Nucleophilic addition of hydroxylamine to uracil and 5-fluorouracil. Farmaco 1996, 51, 209-214. |
| 16. | G. Rastelli, B. Thomas, P.A. Kollman, D.V. Santi. Insight into the specificity of Thymidylate synthase from molecular dynamics and free-energy perturbation calculations. J. Am. Chem. Soc. 1995, 117, 7213-7227. |
| 15. | G. Rastelli, M.P. Costi. Theoretical analysis of the addition of hydroxylamine to uracil and 5-fluorouracil as a model for the Thymidylate synthase reaction. J. Mol. Struc. - Theochem (2011-: Comp. Theor. Chem.) 1995, 343, 1-9. |
| 14. | L. Costantino, G. Rastelli, A. Albasini. Anthocyanidins as inhibitors of xanthine oxidase. Die Pharmazie 1995, 50, 573-574. |
| 13. | G. Rastelli, L. Costantino, A. Albasini. Theoretical and Experimental Study of Flavones as Inhibitors of Xanthine Oxidase. Eur. J. Med. Chem. 1995, 30, 141-146. |
| 12. | L. Costantino, G. Rastelli, M.C. Rossi, A. Albasini. Quantitative Measurement of Proton Dissociation and Tautomeric Constants of Apigeninidin. J. Chem. Soc., Perkin Trans. 2, 1995, 2, 227-234. |
| 11. | G. Rastelli, L. Costantino, A. Albasini. Solvent Effects on the Tautomerism of Apigeninidin. Tetrahedron Lett. 1994, 35, 9751-9754. |
| 10. | L. Costantino, G. Rastelli, T. Rossi, M. Bertoldi, A. Albasini. Composition, Superoxide Radicals Scavenging and Antilipoperoxidant Activity of some Edible Fruits. Fitoterapia, 1994, Volume LXL, n°1, 44-47. |
| 9. | L. Costantino, G. Rastelli, T. Rossi, M. Bertoldi, A. Albasini. Activité Antilipoperoxydante d'Extraits Polyphenoliques de Ribes Nigrum L.. Plantes Médicinales et Phytotherapie 1993, Tome XXVI, n°3, 207-214. |
| 8. | G. Vampa, L. Antolini, G. Rastelli, M.P. Costi, M. Rinaldi, P. Pecorari. Crystal and Molecular Structures of 5-fluoro-3-methyl-5-chloro-3-methyl- and 5-chloro 1,3-dimethyl-uracil. Hydrogen-bond Patterns through X-Ray and Molecular Orbital Analysis. J. Chem. Res, (S) 1993, 212-213; (M) 1993, 1346-1379. |
| 7. | G. Rastelli, L. Costantino, A. Albasini. Physico-chemical Properties of Anthocyanidins. Part 1. Theoretical Evaluation of the Stability of the Neutral and Anionic Tautomeric Forms. J. Mol. Struc. - Theochem (2011-: Comp. Theor. Chem.) 1993, 279, 157-166. |
| 6. | L. Costantino, G. Rastelli, T. Rossi, M. Bertoldi, A. Albasini. Antilipoperoxidant activity of polyphenolic crude extracts of some edible fruits. Planta Med. 1992, 58(7), 662-663. (IF=2.369) |
| 5. | L. Costantino, G. Rastelli, A. Albasini. Inhibitory Activity of Flavonols Toward the Xanthine Oxidase Enzyme. Int. J. Pharmaceut. 1992, 86, 17-23. |
| 4. | L. Costantino, A. Albasini, G. Rastelli, S. Benvenuti. Activity of Polyphenolic Crude Extracts as Scavengers of Superoxide Radicals and Inhibitors of Xanthine Oxidase. Planta Med. 1992, 58, 342-344. |
| 3. | G. Rastelli, F. Fanelli, M.C. Menziani, M. Cocchi, P.G. De Benedetti. Conformational Analysis, Molecular Modelling and Quantitative Structure-Activity Studies of 2,4-diamino-6,7-dimethoxy-2-substituted quinazoline alpha1-Adrenergic Antagonists. , J. Mol. Struc. - Theochem (2011-: Comp. Theor. Chem.) 1991, 251, 307-318. |
| 2. | P.G. De Benedetti, M.C. Menziani, G. Rastelli, M. Cocchi. Molecular Orbital Study of the Nitrogen Basicity of Prazosin Analogues in Relation to their alpha1-Adrenoceptor Binding Affinity. J. Mol. Struc. - Theochem (2011-: Comp. Theor. Chem.) 1991, 233, 343-351. |
| 1. | M. Cocchi, M.C. Menziani, G. Rastelli, P.G. De Benedetti. QSAR Analysis in 2,4-Diamino,6,7-dimethoxy Quinoline Derivatives Quinoline Derivatives - alpha1-Adrenoceptor Antagonists - Using the Partial Least Squares (PLS) Method and Theoretical Molecular Descriptors. Quantitative Structure-Activity Relationships (2003-2010: QSAR Comb. Sci.; 2010-: Mol. Inf.) 1990, 9, 340-345. |
