M Botta

Summary

Affiliation: University of Siena
Country: Italy

Publications

  1. ncbi request reprint Toward novel HIV-1 integrase binding inhibitors: molecular modeling, synthesis, and biological studies
    Claudia Mugnaini
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A De Gasperi 2, I 53100 Siena, Italy
    Bioorg Med Chem Lett 17:5370-3. 2007
  2. ncbi request reprint AMBER force field implementation of the boronate function to simulate the inhibition of beta-lactamases by alkyl and aryl boronic acids
    Andrea Tafi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    Eur J Med Chem 40:1134-42. 2005
  3. ncbi request reprint Inhibition of polyamine and spermine oxidases by polyamine analogues
    Marzia Bianchi
    Dipartimento di Biologia, Universita Roma Tre, Italy
    FEBS J 273:1115-23. 2006
  4. ncbi request reprint Simplified analogues of immucillin-G retain potent human purine nucleoside phosphorylase inhibitory activity
    Teresa Semeraro
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A De Gasperi 2, 53100 Siena, Italy
    J Med Chem 49:6037-45. 2006
  5. ncbi request reprint Synthesis and biological evaluation of new taxoids derived from 2-deacetoxytaxinine J
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro, 53100 Siena, Italy
    Bioorg Med Chem Lett 17:1579-83. 2007
  6. doi request reprint Molecular modeling approaches to study the binding mode on tubulin of microtubule destabilizing and stabilizing agents
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, I 53100 Siena, Italy, Via Alcide de Gasperi, 2
    Top Curr Chem 286:279-328. 2009
  7. pmc Antiproliferative and pro-apoptotic effects afforded by novel Src-kinase inhibitors in human neuroblastoma cells
    Michele Navarra
    Pharmaco Biological Department, University of Messina, Viale Annunziata, 98100 Messina, Italy
    BMC Cancer 10:602. 2010
  8. ncbi request reprint Synthesis and biological evaluation of 2-methoxy- and 2-methylthio-6-[2'-alkylamino)ethyl]-4(3H)-pyrimidinones with anti-rubella virus activity
    M Botta
    Dipartimento Farmaco Chimico Tecnologico, Banchi di Sotto 55, Universita degli Studi, Siena, Italy
    Bioorg Med Chem 7:1925-31. 1999
  9. doi request reprint Anti-inflammatory activity of a new class of nitric oxide synthase inhibitors that release nitric oxide
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, 53100 Siena, Italy
    ChemMedChem 3:1580-8. 2008
  10. ncbi request reprint Molecular modeling as a powerful technique for understanding small-large molecules interactions
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Italy
    Farmaco 57:153-65. 2002

Collaborators

Detail Information

Publications94

  1. ncbi request reprint Toward novel HIV-1 integrase binding inhibitors: molecular modeling, synthesis, and biological studies
    Claudia Mugnaini
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A De Gasperi 2, I 53100 Siena, Italy
    Bioorg Med Chem Lett 17:5370-3. 2007
    ..A small family of structurally related molecules has been synthesized and biologically evaluated with one of the compounds showing an IC(50)=12 microM...
  2. ncbi request reprint AMBER force field implementation of the boronate function to simulate the inhibition of beta-lactamases by alkyl and aryl boronic acids
    Andrea Tafi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    Eur J Med Chem 40:1134-42. 2005
    ..Although the used approach was basic, nevertheless the resultant force field seems to be efficient and suitable for the structure-based design of new boronic inhibitors of beta-lactamases...
  3. ncbi request reprint Inhibition of polyamine and spermine oxidases by polyamine analogues
    Marzia Bianchi
    Dipartimento di Biologia, Universita Roma Tre, Italy
    FEBS J 273:1115-23. 2006
    ..Thus, the data reported here provide the basis for the development of novel and selective inhibitors able to discriminate between mammalian SMO and PAO activities...
  4. ncbi request reprint Simplified analogues of immucillin-G retain potent human purine nucleoside phosphorylase inhibitory activity
    Teresa Semeraro
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A De Gasperi 2, 53100 Siena, Italy
    J Med Chem 49:6037-45. 2006
    ..Derivatives 1a, 1d, and 2c emerged as the most active compounds within this new set and may represent interesting leads in the search for novel hPNP inhibitors...
  5. ncbi request reprint Synthesis and biological evaluation of new taxoids derived from 2-deacetoxytaxinine J
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro, 53100 Siena, Italy
    Bioorg Med Chem Lett 17:1579-83. 2007
    ..One of the new taxoids showed to be active at 0.1 microM when tested in combination with paclitaxel...
  6. doi request reprint Molecular modeling approaches to study the binding mode on tubulin of microtubule destabilizing and stabilizing agents
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, I 53100 Siena, Italy, Via Alcide de Gasperi, 2
    Top Curr Chem 286:279-328. 2009
    ....
  7. pmc Antiproliferative and pro-apoptotic effects afforded by novel Src-kinase inhibitors in human neuroblastoma cells
    Michele Navarra
    Pharmaco Biological Department, University of Messina, Viale Annunziata, 98100 Messina, Italy
    BMC Cancer 10:602. 2010
    ..The Src-family tyrosine kinases (SFKs) are a group of proteins involved in cancer development and invasiveness that seem to play an important role in the NB carcinogenesis...
  8. ncbi request reprint Synthesis and biological evaluation of 2-methoxy- and 2-methylthio-6-[2'-alkylamino)ethyl]-4(3H)-pyrimidinones with anti-rubella virus activity
    M Botta
    Dipartimento Farmaco Chimico Tecnologico, Banchi di Sotto 55, Universita degli Studi, Siena, Italy
    Bioorg Med Chem 7:1925-31. 1999
    ..Some of these compounds are efficient and selective inhibitors of rubella virus...
  9. doi request reprint Anti-inflammatory activity of a new class of nitric oxide synthase inhibitors that release nitric oxide
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, 53100 Siena, Italy
    ChemMedChem 3:1580-8. 2008
    ..These data show that NI-NODs are effective in both in vitro and in vivo models of inflammation, mimicking the positive effects of low levels of NO and suppressing NOS-induced NO production...
  10. ncbi request reprint Molecular modeling as a powerful technique for understanding small-large molecules interactions
    Maurizio Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Italy
    Farmaco 57:153-65. 2002
    ..Molecular modeling techniques were used in the cases reported to study and propose macromolecular binding sites and to predict their interactions with bioactive conformers of the ligands...
  11. ncbi request reprint Synthesis and biological investigation of S-aryl-S-DABO derivatives as HIV-1 inhibitors
    Claudia Mugnaini
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via De Gasperi, 2 I 53100 Siena, Italy
    Bioorg Med Chem Lett 16:3541-4. 2006
    ..The results of their evaluation as inhibitors of RT are reported together with their antiviral activity in cellular assays...
  12. ncbi request reprint The betaI/betaIII-tubulin isoforms and their complexes with antimitotic agents. Docking and molecular dynamics studies
    Matteo Magnani
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Italy
    FEBS J 273:3301-10. 2006
    ..Our analysis provides structural insights about the recognition mode and the stabilization mechanism of these antimitotic agents and provides useful suggestions for the design of more potent and selective antimitotic agents...
  13. ncbi request reprint Inhibition of Bcr-Abl phosphorylation and induction of apoptosis by pyrazolo[3,4-d]pyrimidines in human leukemia cells
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, 53100 Siena, Italy
    ChemMedChem 2:343-53. 2007
    ..Finally, molecular modeling simulations were also performed to hypothesize the binding mode of the compounds into the Abl binding site...
  14. ncbi request reprint Arylpiperazines with affinity toward alpha(1)-adrenergic receptors
    F Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, Italy
    Curr Med Chem 9:1303-21. 2002
    ....
  15. ncbi request reprint Lennard-Jones potential and dummy atom settings to overcome the AUTODOCK limitation in treating flexible ring systems
    Stefano Forli
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, 53100 Siena, Italy
    J Chem Inf Model 47:1481-92. 2007
    ..As a result, the binding mode of 17 ligands is well-reproduced with respect to the X-ray crystallographic structure, with an root-mean-square deviation lower than 2 Angstrom for 15 of them...
  16. ncbi request reprint Analysis of guazatine mixture by LC and LC-MS and antimycotic activity determination of principal components
    Elena Dreassi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro 2, Siena I 53100, Italy
    J Pharm Biomed Anal 43:1499-506. 2007
    ..The results obtained suggest that GNG and GGGG components can further be developed in new antifungal compounds with high potential for the treatment of Candida infections...
  17. ncbi request reprint Ligand-based virtual screening, parallel solution-phase and microwave-assisted synthesis as tools to identify and synthesize new inhibitors of mycobacterium tuberculosis
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, 53100 Siena, Italy
    ChemMedChem 1:973-89. 2006
    ..During both the design and synthesis, attention was focused on the efficient allocation of available resources with the aim of reducing the overall costs associated with calculation and synthesis...
  18. ncbi request reprint LC/ESI/MS method for the quantitative detection of guazatine residues in cereals
    Elena Dreassi
    Universita degli Studi di Siena, Dipartimento Farmaco Chimico Tecnologico via A Moro, 53100 Siena, Italy
    J Agric Food Chem 55:6850-6. 2007
    ..8 to 6.3% (n = 5). The limits of quantification have been estimated to be 0.010, 0.004, 0.002, 0.002, 0.005, and 0.002 mg/kg, respectively, for GN, GG, GNG, GGN, GGG, and GGGG in maize and hard wheat (S/N ratio >10)...
  19. doi request reprint Synthesis, biological evaluation, and enzyme docking simulations of 1,5-diarylpyrrole-3-alkoxyethyl ethers as selective cyclooxygenase-2 inhibitors endowed with anti-inflammatory and antinociceptive activity
    Maurizio Anzini
    Dipartimento Farmaco Chimico Tecnologico, Universita di Siena, Siena, Italy
    J Med Chem 51:4476-81. 2008
    ..0.5, GRID 21, and MacroModel 8.5 using the complex between COX-2 and SC-558 (1b), refined at a 3 A resolution (Brookhaven Protein Data Bank entry: 6cox )...
  20. ncbi request reprint Microwave-assisted synthesis and biological evaluation of novel uracil derivatives inhibiting human thymidine phosphorylase
    Federico Corelli
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, 53100 Siena, Italy
    Farmaco 59:987-92. 2004
    ..One of these compounds showed potent inhibitory activity, with an IC50 value in the submicromolar range. The biological activity of the new compounds is discussed in terms of structure-activity relationship...
  21. ncbi request reprint Pyrazolo[3,4-d]pyrimidines endowed with antiproliferative activity on ductal infiltrating carcinoma cells
    Fabio Carraro
    Dipartimento di Fisiologia, Unità di Fisiologia Cellulare e Molecolare, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    J Med Chem 47:1595-8. 2004
    ..The ability of such compounds to significantly reduce 8701-BC cell proliferation suggests that this scaffold could be a promising lead for the development of antitumoral agents able to block Src phosphorylation of breast cancer cells...
  22. doi request reprint Targets looking for drugs: a multistep computational protocol for the development of structure-based pharmacophores and their applications for hit discovery
    Cristina Tintori
    Dipartimento Farmaco Chimico Tecnologico, Universita di Siena, Via Aldo Moro, I 53100 Siena, Italy
    J Chem Inf Model 48:2166-79. 2008
    ....
  23. ncbi request reprint Antifungal agents. 10. New derivatives of 1-[(aryl)[4-aryl-1H-pyrrol-3-yl]methyl]-1H-imidazole, synthesis, anti-candida activity, and quantitative structure-analysis relationship studies
    Andrea Tafi
    Dipartimento Farmaco Chimico Tecnologico, Universita di Siena, Via Aldo Moro, S Miniato, I 53100 Siena, Italy
    J Med Chem 45:2720-32. 2002
    ..In conclusion, HYPO1 conveys important information in an intuitive manner and can provide predictive capability for evaluating new compounds...
  24. doi request reprint Indolyl-pyrrolone as a new scaffold for Pim1 inhibitors
    Stefania Olla
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    Bioorg Med Chem Lett 19:1512-6. 2009
    ..Interestingly, one of these compounds has a chemical scaffold different from inhibitors previously identified...
  25. doi request reprint Determination of permeability and lipophilicity of pyrazolo-pyrimidine tyrosine kinase inhibitors and correlation with biological data
    Elena Dreassi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    Eur J Med Chem 44:3712-7. 2009
    ..This trend can be explained by a different target for some of the compounds in our set. In fact some compounds resulted also to be active toward Abl enzyme, another cytoplasmatic TK...
  26. doi request reprint 3D QSAR models built on structure-based alignments of Abl tyrosine kinase inhibitors
    Federico Falchi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, 53100 Siena, Italy
    ChemMedChem 4:976-87. 2009
    ..Additional biological assays confirmed the important role of the selected compounds as inhibitors of cell proliferation in leukemia cells...
  27. ncbi request reprint Diltiazem-like calcium entry blockers: a hypothesis of the receptor-binding site based on a comparative molecular field analysis model
    F Corelli
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Italy
    J Med Chem 40:125-31. 1997
    ....
  28. doi request reprint Synthesis and biological evaluation of guanidino compounds endowed with subnanomolar affinity as competitive inhibitors of maize polyamine oxidase
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    J Med Chem 52:4774-85. 2009
    ..Several compounds showed an affinity in the nanomolar range, while a cyclopropylmethyl derivative of iminoctadine was found to be the most potent inhibitor of maize polyamine oxidase reported so far (Ki = 0.08 nM)...
  29. ncbi request reprint Paclitaxel and docetaxel resistance: molecular mechanisms and development of new generation taxanes
    Elena Galletti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi, 2, I 53100 Siena, Italy
    ChemMedChem 2:920-42. 2007
    ....
  30. ncbi request reprint Parallel solution-phase and microwave-assisted synthesis of new S-DABO derivatives endowed with subnanomolar anti-HIV-1 activity
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    J Med Chem 48:8000-8. 2005
    ....
  31. ncbi request reprint Identification of a novel pyrazolo[3,4-d]pyrimidine able to inhibit cell proliferation of a human osteogenic sarcoma in vitro and in a xenograft model in mice
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Siena, Italy
    J Med Chem 50:5579-88. 2007
    ..These experimental findings make the new compound an interesting hit in the field of bone-related diseases...
  32. doi request reprint Structure-based optimization of pyrazolo[3,4-d]pyrimidines as Abl inhibitors and antiproliferative agents toward human leukemia cell lines
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100, Siena, Italy
    J Med Chem 51:1252-9. 2008
    ..Insertion of halogen substituents with various substitution patterns, suggested by simulations, led to a significant improvement of leukemia cell growth inhibition and to an increase up to 1 order of magnitude of the affinity toward Abl...
  33. ncbi request reprint 3D QSAR studies for the beta-tubulin binding site of microtubule-stabilizing anticancer agents (MSAAs): a pseudoreceptor model for taxanes based on the experimental structure of tubulin
    Laura Maccari
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    Farmaco 58:659-68. 2003
    ..The model is able to correlate quantitatively the structural properties of the studied compounds with their biological data...
  34. doi request reprint N-(thiazol-2-yl)-2-thiophene carboxamide derivatives as Abl inhibitors identified by a pharmacophore-based database screening of commercially available compounds
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100, Siena, Italy
    Bioorg Med Chem Lett 18:4328-31. 2008
    ..Moreover, affinity of the new compounds was also rationalized in terms of their interactions with the enzyme...
  35. ncbi request reprint Computational studies of competitive inhibitors of nitric oxide synthase (NOS) enzymes: towards the development of powerful and isoform-selective inhibitors
    A Tafi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, I 53100 Siena, Italy
    Curr Med Chem 13:1929-46. 2006
    ..Collectively these structure-based approaches, in combination with SAR studies, have been able to explain the structural reasons of this selectivity...
  36. doi request reprint A dynamic target-based pharmacophoric model mapping the CD4 binding site on HIV-1 gp120 to identify new inhibitors of gp120-CD4 protein-protein interactions
    Fabiana Caporuscio
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi, 2, 53100 Siena, Italy
    Bioorg Med Chem Lett 19:6087-91. 2009
    ..Inactivity of compounds toward a M475I strain suggested specific contacts with the Phe43 cavity of gp120...
  37. doi request reprint Synthesis, biological evaluation and SAR study of novel pyrazole analogues as inhibitors of Mycobacterium tuberculosis
    Daniele Castagnolo
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, 53100 Siena, Italy
    Bioorg Med Chem 16:8587-91. 2008
    ....
  38. doi request reprint Synthesis of new linear guanidines and macrocyclic amidinourea derivatives endowed with high antifungal activity against Candida spp. and Aspergillus spp
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    J Med Chem 52:7376-9. 2009
    ..One macrocyclic derivative was also tested against Aspergillus species and showed high antifungal activity comparable to that of amphotericin B and itraconazole...
  39. doi request reprint Synthesis, biological evaluation, and SAR study of novel pyrazole analogues as inhibitors of Mycobacterium tuberculosis: part 2. Synthesis of rigid pyrazolones
    Daniele Castagnolo
    Universita degli Studi di Siena, Via A De Gasperi 2, 53100 Siena, Italy
    Bioorg Med Chem 17:5716-21. 2009
    ..The results are in agreement with those reported by us previously for a class of pyrazole analogues and confirm the fundamental role of the p-chlorophenyl moiety at C4 in the antimycobacterial activity...
  40. ncbi request reprint Pharmacophore based receptor modeling: the case of adenosine A3 receptor antagonists. An approach to the optimization of protein models
    Andrea Tafi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro, 53100 Siena, Italy
    J Med Chem 49:4085-97. 2006
    ..The reliability of the whole approach was successfully tested by rational design and synthesis of new compounds...
  41. ncbi request reprint A versatile route to C-6 arylmethyl-functionalized S-DABO and related analogues
    Marco Radi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100, Siena, Italy
    Org Lett 9:3157-60. 2007
    ..Finally, biological evaluation of the synthesized derivatives led to the identification of a promising anti-HIV-1 lead compound...
  42. ncbi request reprint Discovery and SAR of 1,3,4-thiadiazole derivatives as potent Abl tyrosine kinase inhibitors and cytodifferentiating agents
    Marco Radi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    Bioorg Med Chem Lett 18:1207-11. 2008
    ..Surprisingly, 6a was also proved to act as differentiating inducers in human promyelocytic leukemia cells (HL-60)...
  43. doi request reprint Antiproliferative and proapoptotic activities of new pyrazolo[3,4-d]pyrimidine derivative Src kinase inhibitors in human osteosarcoma cells
    Adriano Spreafico
    Universita degli Studi di Siena, Dipartimento di Biologia Molecolare, Via Fiorentina 1, 53100 Siena, Italy
    FASEB J 22:1560-71. 2008
    ..These results show that human osteosarcoma had Src-dependent proliferation and that modulation of Src activity may be a therapeutic target of this new compound with low toxicity for nonneoplastic cells...
  44. ncbi request reprint Pyrazolo-pyrimidine-derived c-Src inhibitor reduces angiogenesis and survival of squamous carcinoma cells by suppressing vascular endothelial growth factor production and signaling
    Sandra Donnini
    Dipartimento di Biologia Molecolare, Universita degli Studi di Siena, Via Aldo Moro, 2, 53100, Siena, Italy
    Int J Cancer 120:995-1004. 2007
    ....
  45. ncbi request reprint Pyrazolo[3,4-d]pyrimidines as potent antiproliferative and proapoptotic agents toward A431 and 8701-BC cells in culture via inhibition of c-Src phosphorylation
    Fabio Carraro
    Dipartimento di Fisiologia, Sezione di Neuroimmunofisiologia, Universita degli Studi di Siena, Via Aldo Moro, I 53100, Siena, Italy
    J Med Chem 49:1549-61. 2006
    ..Moreover, molecular modeling simulations have been performed to hypothesize the way, at the molecular level, by which the inhibitors were able to act as antiproliferative agents...
  46. ncbi request reprint A combination of docking/dynamics simulations and pharmacophoric modeling to discover new dual c-Src/Abl kinase inhibitors
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100, Siena, Italy
    J Med Chem 49:3278-86. 2006
    ..Such biological data suggested that the computational protocol is an efficient tool for identifying new hits toward both Src and Abl...
  47. doi request reprint New pyrazolo[3,4-d]pyrimidine SRC inhibitors induce apoptosis in mesothelioma cell lines through p27 nuclear stabilization
    P Indovina
    Department of Human Pathology and Oncology, University of Siena, Siena, Italy
    Oncogene 31:929-38. 2012
    ..Our findings reveal a new mechanism, dependent on p27 nuclear stabilization, by which SRC inhibition can induce apoptosis in MM cells and provide a new rationale for the use of SRC inhibitors in MM therapy...
  48. ncbi request reprint Dihydro-alkylthio-benzyl-oxopyrimidines as inhibitors of reverse transcriptase: synthesis and rationalization of the biological data on both wild-type enzyme and relevant clinical mutants
    Claudia Mugnaini
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    J Med Chem 50:6580-95. 2007
    ....
  49. doi request reprint Alkyne-enol ether cross-metathesis in the presence of CuSO(4): direct formation of 3-substituted crotonaldehydes in aqueous medium
    Daniele Castagnolo
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A De Gasperi 2, 53100 Siena, Italy
    J Org Chem 74:3172-4. 2009
    ..All of the reactions were carried out under microwave irradiation and were completed in a few minutes. Water was used as the cosolvent, making this approach safer, economic, and desiderable from an enviromental point of view...
  50. doi request reprint Synthesis and biological evaluation of new enantiomerically pure azole derivatives as inhibitors of Mycobacterium tuberculosis
    Daniele Castagnolo
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Siena, Italy
    Bioorg Med Chem Lett 19:2203-5. 2009
    ..One of them proved to have activity against Mycobaterium tuberculosis comparable to those of the classical antibacterial/antifungal drugs Econazole and Clotrimazole...
  51. doi request reprint Discovery of chiral cyclopropyl dihydro-alkylthio-benzyl-oxopyrimidine (S-DABO) derivatives as potent HIV-1 reverse transcriptase inhibitors with high activity against clinically relevant mutants
    Marco Radi
    Dipartimento Farmaco Chimico Tecnologico, University of Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    J Med Chem 52:840-51. 2009
    ....
  52. ncbi request reprint Synthesis and biological evaluation of 4-alkylamino-6-(2-hydroxyethyl)-2-methylthiopyrimidines as new rubella virus inhibitors
    Claudia Mugnaini
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Siena, Italy
    Eur J Med Chem 42:256-62. 2007
    ..Biological evaluation of the newly synthesized compounds pointed out their interesting properties as anti-RV agents with IC(50) values in the micromolar range...
  53. doi request reprint Towards novel S-DABOC inhibitors: synthesis, biological investigation, and molecular modeling studies
    Marco Radi
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi 2, I 53100 Siena, Italy
    Bioorg Med Chem Lett 18:5777-80. 2008
    ..Molecular modeling studies have been finally performed in order to rationalize the results...
  54. ncbi request reprint Parallel solution-phase synthesis of 4-dialkylamino-2-methylsulfonyl-6-vinylpyrimidines
    Marco Radi
    Dipartimento di Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro, 53100 Siena, Italy
    J Comb Chem 7:117-22. 2005
    ....
  55. doi request reprint Investigations on the 4-quinolone-3-carboxylic acid motif. 1. Synthesis and structure-activity relationship of a class of human immunodeficiency virus type 1 integrase inhibitors
    Serena Pasquini
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro, 53100 Siena, Italy
    J Med Chem 51:5125-9. 2008
    ..Some of the new compounds proved to be able to inhibit the strand transfer step of the virus integration process in the micromolar range. Docking studies and quantum mechanics calculations were used to rationalize these data...
  56. doi request reprint Exploration of novel thiobarbituric acid-, rhodanine- and thiohydantoin-based HIV-1 integrase inhibitors
    Suvi Rajamaki
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A De Gasperi 2, I 53100 Siena, Italy
    Bioorg Med Chem Lett 19:3615-8. 2009
    ..A small family of structurally related molecules has been synthesized and biologically evaluated with some of the compounds possessing micromolar activity both in enzymatic and cellular assays...
  57. doi request reprint Docking, 3D-QSAR studies and in silico ADME prediction on c-Src tyrosine kinase inhibitors
    Cristina Tintori
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Alcide de Gasperi, 2, I 53100 Siena, Italy
    Eur J Med Chem 44:990-1000. 2009
    ..A preliminary pharmacokinetic profile of the molecules under analysis was also drawn on the basis of Volsurf predictions...
  58. ncbi request reprint A combination of molecular dynamics and docking calculations to explore the binding mode of ADS-J1, a polyanionic compound endowed with anti-HIV-1 activity
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, I 53100 Siena, Italy
    J Chem Inf Model 46:1344-51. 2006
    ..Moreover, mutations induced by the inhibitor significantly changed the stereoelectronic properties of the gp120 surface, justifying a marked drop in the affinity of ADS-J1 toward an ADS-J1-resistant HIV-1 strain...
  59. doi request reprint Practical one-pot two-step protocol for the microwave-assisted synthesis of highly functionalized rhodanine derivatives
    Marco Radi
    Dipartimento Farmaco Chimico Tecnologico, University of Siena, Siena, Italy
    J Comb Chem 12:200-5. 2010
    ..The final compounds 11a-k have been obtained in high yield and purity after a simple precipitation from methanol, making this procedure facile, practical, and rapid to execute...
  60. ncbi request reprint Research on L-nucleosides. Synthesis and biological evaluation of a series of L- and D-2',3'-dideoxy-3'-[tris(methylthio)methyl]-beta-pentofuranosyl nucleosides
    Claudia Mugnaini
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro, snc, I 53100 Siena, Italy
    Bioorg Med Chem 11:357-66. 2003
    ..No appreciable antiviral activity was exhibited by this molecule...
  61. ncbi request reprint Chiral recognition by resorcin[4]arene receptors: intrinsic kinetics and dynamics
    Andrea Tafi
    Dipartimento Farmaco Chimico Tecnologico, Universita di Siena, 53100 Siena, Italy
    Chemistry 10:4126-35. 2004
    ..H.A](+) complexes and the orientation of the amine reactant B in encounters with [1(L).H.A](+). The results contribute to the development of a dynamic model of chiral recognition of biomolecules by enzyme mimics in the unsolvated state...
  62. ncbi request reprint 3D QSAR models of interactions between beta-tubulin and microtubule stabilizing antimitotic agents (MSAA): a survey on taxanes and epothilones
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    Curr Top Med Chem 4:203-17. 2004
    ....
  63. ncbi request reprint Flattened cone 2,8,14,20-tetrakis(L-valinamido)[4]resorcinarene: an enantioselective allosteric receptor in the gas phase
    Bruno Botta
    Dipartimento Farmaco Chimico Tecnologico, Universita di Siena, 53100 Siena, Italy
    Angew Chem Int Ed Engl 45:2717-20. 2006
  64. doi request reprint Stereoselective protecting group free synthesis of D,L-gulose ethyl glycoside via multicomponent enyne cross metathesis--hetero Diels-Alder reaction
    Daniele Castagnolo
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A De Gasperi 2, 53100 Siena, Italy
    Carbohydr Res 344:1285-8. 2009
    ..The synthesis of D,L-gulose was accomplished without the use of protecting groups making this approach highly desirable also in terms of atom economy...
  65. ncbi request reprint Synthesis and 3D QSAR of new pyrazolo[3,4-b]pyridines: potent and selective inhibitors of A1 adenosine receptors
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    J Med Chem 48:7172-85. 2005
    ..To rationalize the relationships between structure and affinity of the novel compounds, a 3D QSAR model was also generated starting from compounds belonging to different classes of known A1AR antagonists...
  66. ncbi request reprint Small-molecule inhibitors of fibroblast growth factor receptor (FGFR) tyrosine kinases (TK)
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    Curr Pharm Des 9:567-81. 2003
    ..In particular, a literature survey aimed at summarizing on the structural properties that a compound should possess to show affinity toward FGFR is presented, and structure-activity relationships (SAR) on FGFR inhibitors are delined...
  67. ncbi request reprint A new linker for anchoring/masking primary amines on solid support
    Antonietta Paladino
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via A Moro, 53100 Siena, Italy
    Org Lett 7:565-8. 2005
    ..The resin can also be recycled at least once without loss of purity of the final compound. [structure: see text]..
  68. ncbi request reprint 3D QSAR studies of the interaction between beta-tubulin and microtubule stabilizing antimitotic agents (MSAA). A combined pharmacophore generation and pseudoreceptor modeling approach applied to taxanes and epothilones
    Fabrizio Manetti
    Dipartimento Farmaco Chimico Tecnologico, Universita degli Studi di Siena, Via Aldo Moro, I 53100 Siena, Italy
    Farmaco 58:357-61. 2003
    ..As a result, an original 3D QSAR model, able to evaluate, at a quantitative level, the relationships between the molecular structures and biological data of the studied compounds, has been obtained...
  69. ncbi request reprint A multidisciplinary approach for the identification of novel HIV-1 non-nucleoside reverse transcriptase inhibitors: S-DABOCs and DAVPs
    Marco Radi
    Dipartimento Farmaco Chimico Tecnologico, University of Siena, Via Alcide de Gasperi 2, 53100 Siena, Italy
    ChemMedChem 3:573-93. 2008
    ....
  70. doi request reprint Synthesis, in vitro, and in vivo biological evaluation and molecular docking simulations of chiral alcohol and ether derivatives of the 1,5-diarylpyrrole scaffold as novel anti-inflammatory and analgesic agents
    Mariangela Biava
    Dipartimento di Studi di Chimica e Tecnologie del Farmaco, Universita La Sapienza, Piazzale Aldo Moro, 5, I 00185 Roma, Italy
    Bioorg Med Chem 16:8072-81. 2008
    ..The affinity data have been rationalized through docking simulations...
  71. ncbi request reprint Molecular basis for the binding of competitive inhibitors of maize polyamine oxidase
    Alessandra Cona
    Dipartimento di Biologia, Universita Roma Tre, Viale Guglielmo Marconi 446, I 00146 Roma, Italy
    Biochemistry 43:3426-35. 2004
    ..Finally, docking simulations performed with the charged and uncharged forms of MPAO inhibitors indicate that the stereoelectronic properties of the MPAO active site are consistent with the binding of inhibitors in the protonated form...
  72. ncbi request reprint Alpha1-adrenoceptor antagonists. 6. Structural optimization of pyridazinone-arylpiperazines. Study of the influence on affinity and selectivity of cyclic substituents at the pyridazinone ring and alkoxy groups at the arylpiperazine moiety
    Laura Betti
    Dipartimento di Psichiatria, Neurobiologia, Farmacologia e Biotecnologie, Universita di Pisa, Via Bonanno 6, 56126 Pisa, Italy
    J Med Chem 46:3555-8. 2003
    ..052 nM, about 5-fold higher than prazosin. None of the studied compounds was found to be alpha(1)/alpha(2) selective, but 8 showed an interesting 5-HT(1A)/alpha(1) affinity ratio of 119...
  73. ncbi request reprint 1,5-Diarylpyrrole-3-acetic acids and esters as novel classes of potent and highly selective cyclooxygenase-2 inhibitors
    Mariangela Biava
    Dipartimento di Studi di Chimica e Tecnolgia delle Sostanze Biologicamente Attive, Universita La Sapienza, P le A Moro 5, I 00185 Roma, Italy
    J Med Chem 48:3428-32. 2005
    ..Some compounds proved to be highly selective COX-2 inhibitors, and their affinity data have been rationalized through docking simulations in terms of interactions with a crystallographic model of the COX-2 binding site...
  74. ncbi request reprint New pyrimido[5,4-b]indoles as ligands for alpha(1)-adrenoceptor subtypes
    Giuseppe Romeo
    Dipartimento di Scienze Farmaceutiche, Universita di Catania, Viale A Doria 6, 95125 Catania, Italy
    J Med Chem 46:2877-94. 2003
    ..This new model rationalized the relationships between structural properties and biological data of the pyrimido[5,4-b]indole compounds, as well as other compounds...
  75. doi request reprint Synthesis, cannabinoid receptor affinity, and molecular modeling studies of substituted 1-aryl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamides
    Romano Silvestri
    Dipartimento di Studi Farmaceutici, Istituto Pasteur Fondazione Cenci Bolognetti, Sapienza Universita di Roma, Piazzale Aldo Moro 5, Rome, Italy
    J Med Chem 51:1560-76. 2008
    ..28(192), while the substituents at the nitrogen fitted in a pocket formed by lipophilic residues. This H-bonding interaction was proposed to account for the high affinity for receptors' inactive state and the inverse agonist activity...
  76. ncbi request reprint Construction and validation of a RET TK catalytic domain by homology modeling
    Tiziano Tuccinardi
    Dipartimento di Scienze Farmaceutiche, Universita di Pisa, Via Bonanno 6, I 56126 Pisa, Italy
    J Chem Inf Model 47:644-55. 2007
    ..Therefore, these models could be profitably used to filter off from large libraries new potential hit compounds able to target this enzyme...
  77. doi request reprint Substituted pyrazolo[3,4-b]pyridines as potent A1 adenosine antagonists: synthesis, biological evaluation, and development of an A1 bovine receptor model
    Tiziano Tuccinardi
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Pisa, Via Bonanno 6, 56126 Pisa, Italy
    ChemMedChem 3:898-913. 2008
    ..Analysis of the bovine/human A(1)AR affinity profile of ligands supported the hypothesis that such receptors should be characterized by a different size of their binding site, responsible for the different affinity of the antagonists...
  78. doi request reprint 1,5-Diphenylpyrrole derivatives as antimycobacterial agents. Probing the influence on antimycobacterial activity of lipophilic substituents at the phenyl rings
    Mariangela Biava
    Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Universita La Sapienza, Piazzale A Moro 5, I 00185 Rome, Italy
    J Med Chem 51:3644-8. 2008
    ..The most active derivatives showed activity between 0.125-0.5 microg/mL (better than 16 and streptomycin) and protection index (64-256) higher than 16 (4) and similar to isoniazid and streptomycin (128)...
  79. doi request reprint 1-[(3-Aryloxy-3-aryl)propyl]-1H-imidazoles, new imidazoles with potent activity against Candida albicans and dermatophytes. Synthesis, structure-activity relationship, and molecular modeling studies
    Giuseppe La Regina
    Dipartimento di Studi Farmaceutici, Istituto Pasteur Fondazione Cenci Bolognetti, Sapienza Universita di Roma, Piazzale Aldo Moro 5, I 00185 Roma, Italy
    J Med Chem 51:3841-55. 2008
    ..SARs of imidazoles 10- 44 were rationalized with reasonable accuracy by a previously developed quantitative pharmacophore for antifungal agents...
  80. ncbi request reprint Cyclooxygenase-2 inhibitors. 1,5-diarylpyrrol-3-acetic esters with enhanced inhibitory activity toward cyclooxygenase-2 and improved cyclooxygenase-2/cyclooxygenase-1 selectivity
    Mariangela Biava
    Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Universita La Sapienza, Piazzale Aldo Moro 5, I 00185 Roma, Italy
    J Med Chem 50:5403-11. 2007
    ....
  81. ncbi request reprint Synthesis and biological activity of new 1,4-benzodioxan-arylpiperazine derivatives. Further validation of a pharmacophore model for alpha(1)-adrenoceptor antagonists
    Roberta Barbaro
    Istituto di Chimica e Tecnologia del Farmaco, Universita di Perugia, Via del Liceo 1, 06123, Perugia, Italy
    Bioorg Med Chem 10:361-9. 2002
    ....
  82. ncbi request reprint Antimycobacterial agents. Novel diarylpyrrole derivatives of BM212 endowed with high activity toward Mycobacterium tuberculosis and low cytotoxicity
    Mariangela Biava
    Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Universita La Sapienza, P le A Moro 5, 00185 Rome, Italy
    J Med Chem 49:4946-52. 2006
    ..Finally, molecular modeling studies were performed to rationalize the activity of the new compounds in terms of both superposition onto a pharmacophoric model for antitubercular compounds and their hydrophobic character...
  83. ncbi request reprint alpha(1)-Adrenoceptor antagonists. Rational design, synthesis and biological evaluation of new trazodone-like compounds
    Laura Betti
    Dipartimento di Psichiatria, Neurobiologia, Farmacologia e Biotecnologie, Universita di Pisa, Via Bonanno 6, 56126 Pisa, Italy
    Bioorg Med Chem Lett 12:437-40. 2002
    ..A 1.1 nM affinity toward alpha(1)-AR was found for compound 3, the most active of this series...
  84. ncbi request reprint Synthesis, molecular modeling studies, and pharmacological activity of selective A(1) receptor antagonists
    Francesco Bondavalli
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Genova, Viale Benedetto XV n 3, I 16132 Genova, Italy
    J Med Chem 45:4875-87. 2002
    ..All of the new compounds were tested for their affinity toward A(1), A(2a), and A(3) AR, showing interesting antagonistic activity and A(1) selectivity...
  85. ncbi request reprint Novel heparin/heparan sulfate mimics as inhibitors of HGF/SF-induced MET activation
    Eun Ang Raiber
    Centre for Molecular Drug Design, Cockcroft Building, University of Salford, Salford, UK
    Bioorg Med Chem Lett 17:6321-5. 2007
    ..The synthesis of simple, non-sugar glycosaminoglycan (GAG) mimics has been achieved and the analogues evaluated for their ability to inhibit the activation of the MET receptor by hepatocyte growth factor/scatter factor (HGF/SF)...
  86. ncbi request reprint Combinatorial chemistry as a tool for targeting different stages of the replicative HIV-1 cycle
    Claudia Mugnaini
    Dipartimento Farmaco Chimico Tecnologico Università degli Studi di Siena, Via A Moro 53100 Siena, Italy
    Comb Chem High Throughput Screen 8:387-401. 2005
    ..This review summarizes the recent developments of combinatorial chemistry in this area...
  87. ncbi request reprint Synthetic SRC-kinase domain inhibitors and their structural requirements
    Silvia Schenone
    Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Genova, Viale Benedetto XV, I 16132, Genova, Italy
    Anticancer Agents Med Chem 7:660-80. 2007
    ..Here, we report several examples of Src kinase domain inhibitors, focusing our attention on chemical structures, structure-activity relationships and mechanism of action...
  88. ncbi request reprint Computational comparison of microtubule-stabilising agents laulimalide and peloruside with taxol and colchicine
    Oriol Pineda
    Departament de Quimica Organica, Facultat de Quimica, Universitat de Barcelona, 08028 Barcelona, Catalonia, Spain, EU
    Bioorg Med Chem Lett 14:4825-9. 2004
    ..All together provides a plausible rationalisation of the singular binding features of these microtubule stabilisers and paves the way for future structural studies...
  89. ncbi request reprint Synthesis of 3-arylpiperazinylalkylpyrrolo[3,2-d]pyrimidine-2,4-dione derivatives as novel, potent, and selective alpha1-adrenoceptor ligands
    Emanuele Patanè
    Dipartimento di Scienze Farmaceutiche, Universita di Catania, Viale A Doria 6, 95125 Catania, Italy
    J Med Chem 48:2420-31. 2005
    ..Several QSAR models have been reported and described, accounting for the influence of various molecular portions on such affinity data...
  90. doi request reprint Modelling amphetamine/receptor interactions: a gas-phase study of complexes formed between amphetamine and Some chiral amido[4]resorcinarenes
    Bruno Botta
    Dipartimento degli Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Universita La Sapienza, 00185 Roma, Italy
    Chemistry 14:3585-95. 2008
    ....
  91. doi request reprint Small molecule inhibitors targeting HIV-1 reverse transcriptase dimerization
    Dina Grohmann
    Institut für Molekulare Medizin, Universitatsklinikum Schleswig Holstein, Campus Lubeck, Ratzeburger Allee 160, 23538 Lubeck, Germany
    Chembiochem 9:916-22. 2008
    ....
  92. ncbi request reprint Discovery of new therapeutic targets by the informational spectrum method
    Nevena Veljkovic
    Center for Multidisciplinary Research, Institute of Nuclear Sciences Vinca, Belgrade, Serbia
    Curr Protein Pept Sci 9:493-506. 2008
    ....
  93. doi request reprint Novel substituted aminoalkylguanidines as potential antihyperglycemic and food intake-reducing agents
    Emanuela Tassoni
    Chemistry and Analytical Department, Sigma Tau SpA, Pomezia, Italy
    J Med Chem 51:3073-6. 2008
    ..Between the newly identified compounds, 1h N-(cyclopropylmethyl)- N'-(4-(aminomethyl)cyclohexylmethyl)guanidine showed the most balanced activity as antihyperglycemic and food intake-reducing agent...
  94. ncbi request reprint Novel hypotensive agents from Verbesina caracasana: structure, synthesis and pharmacology
    Bruno Botta
    Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Universit La Sapienza, 00185 Roma, Italy
    Curr Med Chem 10:1845-62. 2003
    ..Since most of the compounds did not induce reflex tachycardia and depression of myocardial contractility as the majority of the antihypertensive drugs, they might be useful in the treatment of arterial hypertension of various genesis...