Maurizio Recanatini

Summary

Affiliation: University of Bologna
Country: Italy

Publications

  1. ncbi In silico antitarget screening
    Maurizio Recanatini
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy Electronic
    Drug Discov Today Technol 1:209-15. 2004
  2. doi Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations
    Maurizio Recanatini
    University of Bologna, Department of Pharmaceutical Sciences, Via Belmeloro 6, 40126 Bologna, Italy
    ChemMedChem 3:523-35. 2008
  3. ncbi QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug development
    Maurizio Recanatini
    Department of Pharmaceutical Sciences, Via Belmeloro 6, University of Bologna, I 40126 Bologna, Italy
    Med Res Rev 25:133-66. 2005
  4. doi Targeting Alzheimer's disease: Novel indanone hybrids bearing a pharmacophoric fragment of AP2238
    Stefano Rizzo
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Bioorg Med Chem 18:1749-60. 2010
  5. ncbi Extensive SAR and computational studies of 3-{4-[(benzylmethylamino)methyl]phenyl}-6,7-dimethoxy-2H-2-chromenone (AP2238) derivatives
    Lorna Piazzi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 50:4250-4. 2007
  6. ncbi Novel class of quinone-bearing polyamines as multi-target-directed ligands to combat Alzheimer's disease
    Maria Laura Bolognesi
    Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Via Belmeloro 6, Italy
    J Med Chem 50:4882-97. 2007
  7. ncbi Cholinesterase inhibitors: xanthostigmine derivatives blocking the acetylcholinesterase-induced beta-amyloid aggregation
    Federica Belluti
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 48:4444-56. 2005
  8. doi Structure-activity relationships of acetylcholinesterase noncovalent inhibitors based on a polyamine backbone. 4. Further investigation on the inner spacer
    Vincenzo Tumiatti
    Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 51:7308-12. 2008
  9. doi Structure-activity relationships and binding mode in the human acetylcholinesterase active site of pseudo-irreversible inhibitors related to xanthostigmine
    Stefano Rizzo
    Department of Pharmaceutical Sciences, University of Bologna, Italy
    ChemMedChem 4:670-9. 2009
  10. ncbi Multi-target-directed drug design strategy: from a dual binding site acetylcholinesterase inhibitor to a trifunctional compound against Alzheimer's disease
    Maria Laura Bolognesi
    Department of Pharmaceutical Sciences, A Mangini, Alma Mater Studiorum, Bologna University, Italy
    J Med Chem 50:6446-9. 2007

Collaborators

Detail Information

Publications59

  1. ncbi In silico antitarget screening
    Maurizio Recanatini
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy Electronic
    Drug Discov Today Technol 1:209-15. 2004
    ....
  2. doi Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations
    Maurizio Recanatini
    University of Bologna, Department of Pharmaceutical Sciences, Via Belmeloro 6, 40126 Bologna, Italy
    ChemMedChem 3:523-35. 2008
    ....
  3. ncbi QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug development
    Maurizio Recanatini
    Department of Pharmaceutical Sciences, Via Belmeloro 6, University of Bologna, I 40126 Bologna, Italy
    Med Res Rev 25:133-66. 2005
    ..In particular, it will focus on the approaches recently proposed for the in silico screening of new compounds...
  4. doi Targeting Alzheimer's disease: Novel indanone hybrids bearing a pharmacophoric fragment of AP2238
    Stefano Rizzo
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Bioorg Med Chem 18:1749-60. 2010
    ..They also showed activity against self-aggregation of Abeta(42) peptide, the most amyloidogenic form of amyloid produced in AD brains, while the reference compounds resulted completely ineffective...
  5. ncbi Extensive SAR and computational studies of 3-{4-[(benzylmethylamino)methyl]phenyl}-6,7-dimethoxy-2H-2-chromenone (AP2238) derivatives
    Lorna Piazzi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 50:4250-4. 2007
    ..Selected compounds were also tested for their ability to prevent the AChE-induced Abeta-aggregation. Moreover, docking simulations and molecular orbital calculations were performed...
  6. ncbi Novel class of quinone-bearing polyamines as multi-target-directed ligands to combat Alzheimer's disease
    Maria Laura Bolognesi
    Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Via Belmeloro 6, Italy
    J Med Chem 50:4882-97. 2007
    ....
  7. ncbi Cholinesterase inhibitors: xanthostigmine derivatives blocking the acetylcholinesterase-induced beta-amyloid aggregation
    Federica Belluti
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 48:4444-56. 2005
    ....
  8. doi Structure-activity relationships of acetylcholinesterase noncovalent inhibitors based on a polyamine backbone. 4. Further investigation on the inner spacer
    Vincenzo Tumiatti
    Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 51:7308-12. 2008
    ..15 was the most interesting, inhibiting AChE in the nanomolar range and inhibiting AChE-induced and self-promoted beta-amyloid aggregation in the micromolar range...
  9. doi Structure-activity relationships and binding mode in the human acetylcholinesterase active site of pseudo-irreversible inhibitors related to xanthostigmine
    Stefano Rizzo
    Department of Pharmaceutical Sciences, University of Bologna, Italy
    ChemMedChem 4:670-9. 2009
    ..The results of this computational work prompted us to to evaluate the ability of compounds 5 and 13 to inhibit acetylcholinesterase-induced Abeta aggregation...
  10. ncbi Multi-target-directed drug design strategy: from a dual binding site acetylcholinesterase inhibitor to a trifunctional compound against Alzheimer's disease
    Maria Laura Bolognesi
    Department of Pharmaceutical Sciences, A Mangini, Alma Mater Studiorum, Bologna University, Italy
    J Med Chem 50:6446-9. 2007
    ..The multifunctional compounds show activity against human AChE, are able to inhibit the AChE-induced amyloid-beta aggregation, and chelate metals, such as iron and copper...
  11. ncbi Antiproliferative agents that interfere with the cell cycle at the G1-->S transition: further development and characterization of a small library of stilbene-derived compounds
    Daniela Pizzirani
    Dipartimento di Scienze Farmaceutiche, Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    ChemMedChem 3:345-55. 2008
    ....
  12. doi Multi-target-directed ligands to combat neurodegenerative diseases
    Andrea Cavalli
    Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Bologna, Italy
    J Med Chem 51:347-72. 2008
  13. doi Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI)
    Federica Belluti
    Department of Pharmacy and Biotechnology, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    J Med Chem 56:7516-26. 2013
    ..Finally, we determined the crystal structures of compounds 7 and 11 in complex with PfFabI to identify their mode of binding and to confirm outcomes of docking simulations. ..
  14. ncbi Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach
    Andrea Cavalli
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro, 6, I 40126 Bologna, Italy
    J Med Chem 48:7282-9. 2005
    ..A satisfactory agreement between experimental and predicted data allowed us to assert that a properly built "enantioselective CoMFA model" might constitute a useful tool for addressing enantioselective ligands design...
  15. ncbi Cholinesterase inhibitors: SAR and enzyme inhibitory activity of 3-[omega-(benzylmethylamino)alkoxy]xanthen-9-ones
    Lorna Piazzi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Bioorg Med Chem 15:575-85. 2007
    ..The development of selective BuChE inhibitors may be of great interest to clarify the physiological role of this enzyme and to provide novel therapeutics for various diseases...
  16. ncbi Heterocyclic inhibitors of AChE acylation and peripheral sites
    Maria Laura Bolognesi
    Dipartimento di Scienze Farmaceutiche, Via Belmeloro, 6, 40126 Bologna, Italy
    Farmaco 60:465-73. 2005
    ..The therapeutic potential of the dual site inhibithors in inhibiting amyloid-beta aggregatrion and deposition is also briefly summarised...
  17. ncbi Novel highly potent and selective nonsteroidal aromatase inhibitors: synthesis, biological evaluation and structure-activity relationships investigation
    Silvia Gobbi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    J Med Chem 53:5347-51. 2010
    ..In particular, substitution of the heterocyclic oxygen atom in the xanthone core by a sulfur atom and/or increase in structure flexibility seemed to be favorable for the interaction with the enzyme...
  18. ncbi Collecting and assessing human lactate dehydrogenase-A conformations for structure-based virtual screening
    Rosa Buonfiglio
    Department of Pharmacy and Biotechnology, Alma Mater Studiorum Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Chem Inf Model 53:2792-7. 2013
    ..The selected conformations were challenged and validated by retrospective virtual screening simulations. ..
  19. ncbi AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets
    Giovanni Bottegoni
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126, Bologna, Italy
    Bioinformatics 22:e58-65. 2006
    ..Although some software already implements clustering procedures, at present, a universally accepted protocol is still missing...
  20. ncbi Multi-target-directed coumarin derivatives: hAChE and BACE1 inhibitors as potential anti-Alzheimer compounds
    Lorna Piazzi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Bioorg Med Chem Lett 18:423-6. 2008
    ....
  21. ncbi A small molecule targeting the multifactorial nature of Alzheimer's disease
    Andrea Cavalli
    Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Via Belmeloro, 6, 40126 Bologna, Italy
    Angew Chem Int Ed Engl 46:3689-92. 2007
  22. ncbi Synthesis and pharmacological profile of a series of 1-substituted-2-carbonyl derivatives of Diphenidol: novel M4 muscarinic receptor antagonists
    Lucilla Varoli
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    Med Chem 4:121-8. 2008
    ..Considering the therapeutic indications for M(4) selective antagonists, compound 2d may serve as a novel lead compound for further optimization...
  23. ncbi Lead optimization providing a series of flavone derivatives as potent nonsteroidal inhibitors of the cytochrome P450 aromatase enzyme
    Silvia Gobbi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro, 6, I 40126 Bologna, Italy
    J Med Chem 49:4777-80. 2006
    ....
  24. ncbi Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies
    Matteo Masetti
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro, 6 I 40126 Bologna, Italy
    J Comput Chem 29:795-808. 2008
    ....
  25. ncbi In silico modelling--pharmacophores and hERG channel models
    Maurizio Recanatini
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Novartis Found Symp 266:171-81; discussion 181-5. 2005
    ....
  26. pmc A natural-like synthetic small molecule impairs bcr-abl signaling cascades and induces megakaryocyte differentiation in erythroleukemia cells
    Silvia Turroni
    Department of Pharmacy and Biotechnology, University of Bologna, Bologna, Italy
    PLoS ONE 8:e57650. 2013
    ....
  27. pmc Ion conduction through the hERG potassium channel
    Luisa Ceccarini
    Department of Pharmacy and Biotechnology, University of Bologna, Bologna, Italy
    PLoS ONE 7:e49017. 2012
    ..These barriers are indeed in accordance with a low conductance behavior, and can be explained in terms of a series of distinctive structural features displayed by the hERG ion permeation pathway...
  28. doi Computational design and discovery of "minimally structured" hERG blockers
    Andrea Cavalli
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    J Med Chem 55:4010-4. 2012
    ..Some of these compounds were remarkably potent against hERG (6, IC(50) = 2.4 nM), allowing us to identify the minimal structural requirements for hERG blocking liability...
  29. ncbi 3-(4-[[Benzyl(methyl)amino]methyl]phenyl)-6,7-dimethoxy-2H-2-chromenone (AP2238) inhibits both acetylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation: a dual function lead for Alzheimer's disease therapy
    Lorna Piazzi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, Italy
    J Med Chem 46:2279-82. 2003
    ..We present here, for the first time, a direct evidence of the Abeta antiaggregating action of an AChE inhibitor (AP2238) purposely designed to bind at both the catalytic and the peripheral sites of the human enzyme...
  30. doi Galloflavin (CAS 568-80-9): a novel inhibitor of lactate dehydrogenase
    Marcella Manerba
    Department of Experimental Pathology, University of Bologna, Via San Giacomo 14, 40126 Bologna, Italy
    ChemMedChem 7:311-7. 2012
    ..Because galloflavin is not commercially available, we also describe herein a procedure for its synthesis and report its first full chemical characterization...
  31. ncbi Single-molecule pulling simulations can discern active from inactive enzyme inhibitors
    Francesco Colizzi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    J Am Chem Soc 132:7361-71. 2010
    ..A new compound was designed and its biological activity toward the PfFabZ enzyme predicted. Finally, the computational predictions were experimentally confirmed, highlighting the robustness of the drug design approach presented herein...
  32. ncbi Synthesis and antagonistic activity at muscarinic receptor subtypes of some derivatives of diphenidol
    Lucilla Varoli
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    Farmaco 58:651-7. 2003
    ..Two derivatives (3a and 5a) showed an M(3)-selective profile similar to that of the reference compounds, though they resulted less potent...
  33. ncbi From nonsteroidal aromatase inhibitors to multifunctional drug candidates: classic and innovative strategies for the treatment of breast cancer
    Silvia Gobbi
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro, 6, I 40126 Bologna, Italy
    Curr Top Med Chem 8:869-87. 2008
    ..Moreover, novel strategies for the development of multitarget-directed molecules are also presented. Finally, some possible future developments in this research area are briefly considered...
  34. ncbi Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers
    Andrea Cavalli
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    J Med Chem 45:3844-53. 2002
    ..This in silico tool might be useful in the design of new drug candidates devoid of the physicochemical features likely to cause the above-mentioned side effect...
  35. ncbi Computational approaches to the study of dual-site and peripheral site binding ache inhibitors
    Maurizio Recanatini
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    Chem Biol Interact 157:414-5. 2005
  36. doi An automated docking protocol for hERG channel blockers
    Giovanni Paolo Di Martino
    Department of Pharmacy and Biotechnology, Alma Mater Studiorum, Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Chem Inf Model 53:159-75. 2013
    ..The protocol was then successfully applied to a series of structurally unrelated blockers...
  37. ncbi Safety of non-antiarrhythmic drugs that prolong the QT interval or induce torsade de pointes: an overview
    Fabrizio De Ponti
    Department of Pharmacology, University of Bologna, Bologna, Italy
    Drug Saf 25:263-86. 2002
    ..Therefore, the use of several models facilitates decision making and is recommended by most experts in the field...
  38. doi Predicting reactivity and stereoselectivity in the Nazarov reaction: a combined computational and experimental study
    Andrea Cavalli
    Dipartimento di Scienze Farmaceutiche, Alma Mater Studiorum Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Chemistry 14:9292-304. 2008
    ....
  39. ncbi Acetylcholinesterase inhibitors as a starting point towards improved Alzheimer's disease therapeutics
    Maurizio Recanatini
    University of Bologna, Department of Pharmaceutical Sciences, Via Belmeloro 6, I 40126 Bologna, Italy
    Curr Pharm Des 10:3157-66. 2004
    ..The main focus will be on potential lead compounds for which some experimental evidence exists supporting the hypothesis of their dual action, as AChE inhibitors and blockers of the AChE-induced A beta aggregation...
  40. ncbi Role of phosphorylated Thr160 for the activation of the CDK2/Cyclin A complex
    Marco De Vivo
    Department of Pharmaceutical Sciences, University of Bologna, Bologna, Italy
    Proteins 62:89-98. 2006
    ..Multiple alignments of the CDKs sequences point to the very high conservation of the AL sequence among the CDKs, thus extending our results to all CDKs...
  41. ncbi Target-related applications of first principles quantum chemical methods in drug design
    Andrea Cavalli
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    Chem Rev 106:3497-519. 2006
  42. ncbi A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesterase
    Andrea Cavalli
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    J Med Chem 47:3991-9. 2004
    ..Finally, because of the biological relevance of the target studied here, the present results can be of interest for the rational design of molecules potentially useful in the treatment of the Alzheimer's disease...
  43. ncbi A comparative study on the application of hierarchical-agglomerative clustering approaches to organize outputs of reiterated docking runs
    Giovanni Bottegoni
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro, 6 I 40126 Bologna, Italy
    J Chem Inf Model 46:852-62. 2006
    ..Furthermore, a consensus clustering allowed us to identify the pose closest to the experimental one within a statistically significant cluster, whose number was always of few units...
  44. ncbi Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinase
    Marco De Vivo
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Chemistry 13:8437-44. 2007
    ..Because of the high amino acid sequence conservation among the whole family of cyclin-dependent kinases (CDKs), these results could be general for the CDK family...
  45. ncbi Effects of new ubiquinone-imidazo[2,1-b]thiazoles on mitochondrial complex I (NADH-ubiquinone reductase) and on mitochondrial permeability transition pore
    Aldo Andreani
    Dipartimento di Scienze Farmaceutiche, Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    Bioorg Med Chem 12:5525-32. 2004
    ..Unlike CoQ(0), which is considered a mitochondrial membrane permeability transition inhibitor, the new compounds were inducers...
  46. doi Novel 1,3-dipropyl-8-(3-benzimidazol-2-yl-methoxy-1-methylpyrazol-5-yl)xanthines as potent and selective A₂B adenosine receptor antagonists
    Pier Giovanni Baraldi
    Department of Pharmaceutical Sciences, University of Ferrara, Via Fossato di Mortara 17 19, 44100 Ferrara, Italy
    J Med Chem 55:797-811. 2012
    ..0 nm, ic(50) ha(2b) = 20 nm ha(1)/ha(2b) = 183, ha(2a),ha(3)/ha(2b) > 250)...
  47. doi hERG-related drug toxicity and models for predicting hERG liability and QT prolongation
    Emanuel Raschi
    University of Bologna, Department of Pharmacology, Italy
    Expert Opin Drug Metab Toxicol 5:1005-21. 2009
    ..Therefore, a number of preclinical models have been developed to predict hERG liability early in the drug development process...
  48. ncbi Structure-activity relationships of acetylcholinesterase noncovalent inhibitors based on a polyamine backbone. 2. Role of the substituents on the phenyl ring and nitrogen atoms of caproctamine
    Vincenzo Tumiatti
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 46:954-66. 2003
    ..65 (+/-0.06)). Moreover, 9 showed a long duration of action as AChE inhibitor, an useful property in view of a possible development of this compound as a therapeutic agent...
  49. pmc A molecular dynamics study of reovirus attachment protein sigma1 reveals conformational changes in sigma1 structure
    Andrea Cavalli
    Department of Pharmaceutical Sciences, University of Bologna, Bologna, Italy
    Biophys J 86:3423-31. 2004
    ..These findings provide new insights about the conformational dynamics of sigma1 that likely underlie the initiation of the reovirus infectious cycle...
  50. ncbi Nonsteroidal aromatase inhibitors: recent advances
    Maurizio Recanatini
    Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I 40126 Bologna, Italy
    Med Res Rev 22:282-304. 2002
    ..Finally, some aspects regarding the possible future development of the field are considered briefly...
  51. ncbi Identification of a terphenyl derivative that blocks the cell cycle in the G0-G1 phase and induces differentiation in leukemia cells
    Marinella Roberti
    Dipartimento di Scienze Farmaceutiche, Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
    J Med Chem 49:3012-8. 2006
    ..Compared to resveratrol, the synthetic terphenyl 13g showed a more potent apoptotic and differentiating activity. Moreover, it was active on both multidrug resistance and Bcr-Abl-expressing cells that were resistant to resveratrol...
  52. ncbi The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge
    Davide Branduardi
    Computational Sciences, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH 6900 Lugano, Switzerland
    J Am Chem Soc 127:9147-55. 2005
    ..Eventually, the ligand is stabilized in a free energy basin by means of cation-pi interactions with W86...
  53. ncbi Imidazolylmethylbenzophenones as highly potent aromatase inhibitors
    Silvia Gobbi
    J Med Chem 50:3420-2. 2007
    ..Compounds 1b and 1d proved to be among the most potent inhibitors described so far...
  54. ncbi The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorge
    Gabriele Petraglio
    Computational Sciences, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, CH 6900 Lugano, Switzerland
    Proteins 70:779-85. 2008
    ..The combination of computational and biochemical experiments clearly showed that Li(+), Na(+), and K(+) may influence the ligand binding at the hAChE gorge...
  55. ncbi Looking for selectivity among cytochrome P450s inhibitors
    Andrea Cavalli
    J Med Chem 45:251-4. 2002
    ..Our results, in agreement with site-directed mutagenesis experiments, could be of relevant utility when designing new P450 19 and P450 17 inhibitors...
  56. ncbi Synthesis, biological evaluation and molecular modelling studies of methyleneimidazole substituted biaryls as inhibitors of human 17alpha-hydroxylase-17,20-lyase (CYP17). Part I: Heterocyclic modifications of the core structure
    Carsten Jagusch
    Pharmaceutical and Medicinal Chemistry, Saarland University, PO Box 151150, D 66041 Saarbrucken, Germany
    Bioorg Med Chem 16:1992-2010. 2008
    ..5 h vs 1.6 h). Docking studies revealed two new binding modes different from the one of the substrates and steroidal inhibitors...
  57. ncbi Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for a molecular dynamics study of heme-cysteinato cytochromes
    Angelo Danilo Favia
    Department of Medicinal Chemistry, University of Bari, Via E Orabona 4, I 70124 Bari, Italy
    Proteins 62:1074-87. 2006
    ..Finally, the last few ns of aromatase MD trajectories were investigated following the essential dynamics protocol that allowed the detection of some correlated motions among some protein domains...
  58. ncbi Synthesis, biological activity, and three-dimensional quantitative structure-activity relationship model for a series of benzo[c]quinolizin-3-ones, nonsteroidal inhibitors of human steroid 5alpha-reductase 1
    Ernesto G Occhiato
    Department of Organic Chemistry U Schiff, University of Florence, Via della Lastruccia 13, I 50019 Sesto Fiorentino, Italy
    J Med Chem 47:3546-60. 2004
    ....
  59. pmc Probing the binding sites and mechanisms of action of two human ether-a-go-go-related gene channel activators, 1,3-bis-(2-hydroxy-5-trifluoromethyl-phenyl)-urea (NS1643) and 2-[2-(3,4-dichloro-phenyl)-2,3-dihydro-1H-isoindol-5-ylamino]-nicotinic acid (PD3
    Xulin Xu
    Department of Physiology and Biophysics, Virginia Commonwealth University, 1101 E Marshall Street, Richmond, VA 23298, USA
    Mol Pharmacol 73:1709-21. 2008
    ..We suggest that PD may work as a "pore-modifier" of the hERG channel...