Research Topics
| Maurizio RecanatiniSummaryAffiliation: University of Bologna Country: Italy Publications
| Collaborators
|
Detail Information
Publications
Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulationsMaurizio Recanatini
University of Bologna, Department of Pharmaceutical Sciences, Via Belmeloro 6, 40126 Bologna, Italy
ChemMedChem 3:523-35. 2008....- QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug developmentMaurizio 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... - Targeting Alzheimer's disease: Novel indanone hybrids bearing a pharmacophoric fragment of AP2238Stefano 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... - Extensive SAR and computational studies of 3-{4-[(benzylmethylamino)methyl]phenyl}-6,7-dimethoxy-2H-2-chromenone (AP2238) derivativesLorna 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... - Cholinesterase inhibitors: xanthostigmine derivatives blocking the acetylcholinesterase-induced beta-amyloid aggregationFederica Belluti
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
J Med Chem 48:4444-56. 2005.... - Novel class of quinone-bearing polyamines as multi-target-directed ligands to combat Alzheimer's diseaseMaria Laura Bolognesi
Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Via Belmeloro 6, Italy
J Med Chem 50:4882-97. 2007.... - Structure-activity relationships and binding mode in the human acetylcholinesterase active site of pseudo-irreversible inhibitors related to xanthostigmineStefano 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... - Structure-activity relationships of acetylcholinesterase noncovalent inhibitors based on a polyamine backbone. 4. Further investigation on the inner spacerVincenzo 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... - Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approachAndrea 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... - Multi-target-directed drug design strategy: from a dual binding site acetylcholinesterase inhibitor to a trifunctional compound against Alzheimer's diseaseMaria 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... - Multi-target-directed ligands to combat neurodegenerative diseasesAndrea Cavalli
Department of Pharmaceutical Sciences, Alma Mater Studiorum, University of Bologna, Bologna, Italy
J Med Chem 51:347-72. 2008 - Antiproliferative agents that interfere with the cell cycle at the G1-->S transition: further development and characterization of a small library of stilbene-derived compoundsDaniela Pizzirani
Dipartimento di Scienze Farmaceutiche, Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
ChemMedChem 3:345-55. 2008.... - Cholinesterase inhibitors: SAR and enzyme inhibitory activity of 3-[omega-(benzylmethylamino)alkoxy]xanthen-9-onesLorna 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... - Heterocyclic inhibitors of AChE acylation and peripheral sitesMaria 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... - Novel highly potent and selective nonsteroidal aromatase inhibitors: synthesis, biological evaluation and structure-activity relationships investigationSilvia 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... - Multi-target-directed coumarin derivatives: hAChE and BACE1 inhibitors as potential anti-Alzheimer compoundsLorna Piazzi
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
Bioorg Med Chem Lett 18:423-6. 2008.... - AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasetsGiovanni Bottegoni
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I-40126, Bologna, Italy
Bioinformatics 22:e58-65. 2006..Moreover, when applied to the outcomes of many docking programs together, it was able to point to the crystallographic pose. AVAILABILITY: AClAP is available at the "AClAP" section of the website http://www.scfarm.unibo.it... - Lead optimization providing a series of flavone derivatives as potent nonsteroidal inhibitors of the cytochrome P450 aromatase enzymeSilvia Gobbi
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro, 6, I 40126 Bologna, Italy
J Med Chem 49:4777-80. 2006.... - A small molecule targeting the multifactorial nature of Alzheimer's diseaseAndrea 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 - Synthesis and pharmacological profile of a series of 1-substituted-2-carbonyl derivatives of Diphenidol: novel M4 muscarinic receptor antagonistsLucilla 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... - In silico modelling--pharmacophores and hERG channel modelsMaurizio Recanatini
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy
Novartis Found Symp 266:171-81; discussion 181-5. 2005.... - Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studiesMatteo Masetti
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro, 6 I 40126 Bologna, Italy
J Comput Chem 29:795-808. 2008.... - Computational design and discovery of "minimally structured" hERG blockersAndrea 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... - 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 therapyLorna 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... - Galloflavin (CAS 568-80-9): a novel inhibitor of lactate dehydrogenaseMarcella 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... - Computational approaches to the study of dual-site and peripheral site binding ache inhibitorsMaurizio Recanatini
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I-40126 Bologna, Italy
Chem Biol Interact 157:414-5. 2005 - Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockersAndrea 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... - From nonsteroidal aromatase inhibitors to multifunctional drug candidates: classic and innovative strategies for the treatment of breast cancerSilvia 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... - Single-molecule pulling simulations can discern active from inactive enzyme inhibitorsFrancesco 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... - Synthesis and antagonistic activity at muscarinic receptor subtypes of some derivatives of diphenidolLucilla 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... - Predicting reactivity and stereoselectivity in the Nazarov reaction: a combined computational and experimental studyAndrea Cavalli
Dipartimento di Scienze Farmaceutiche, Alma Mater Studiorum Universita di Bologna, Via Belmeloro 6, 40126 Bologna, Italy
Chemistry 14:9292-304. 2008.... - Safety of non-antiarrhythmic drugs that prolong the QT interval or induce torsade de pointes: an overviewFabrizio 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... - Target-related applications of first principles quantum chemical methods in drug designAndrea Cavalli
Department of Pharmaceutical Sciences, University of Bologna, Via Belmeloro 6, I-40126 Bologna, Italy
Chem Rev 106:3497-519. 2006 - Role of phosphorylated Thr160 for the activation of the CDK2/Cyclin A complexMarco 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... - Acetylcholinesterase inhibitors as a starting point towards improved Alzheimer's disease therapeuticsMaurizio 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... - A comparative study on the application of hierarchical-agglomerative clustering approaches to organize outputs of reiterated docking runsGiovanni 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... - Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinaseMarco 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... - A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesteraseAndrea 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... - Effects of new ubiquinone-imidazo[2,1-b]thiazoles on mitochondrial complex I (NADH-ubiquinone reductase) and on mitochondrial permeability transition poreAldo 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... - Ion Conduction through the hERG Potassium ChannelLuisa 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... - Novel 1,3-Dipropyl-8-(3-benzimidazol-2-yl-methoxy-1-methylpyrazol-5-yl)xanthines as Potent and Selective A(2B) Adenosine Receptor AntagonistsPier Giovanni Baraldi
Department of Pharmaceutical Sciences, Department of Clinical and Experimental Medicine, 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)... - hERG-related drug toxicity and models for predicting hERG liability and QT prolongationEmanuel 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... - 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 caproctamineVincenzo 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... - A molecular dynamics study of reovirus attachment protein sigma1 reveals conformational changes in sigma1 structureAndrea 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... - Identification of a terphenyl derivative that blocks the cell cycle in the G0-G1 phase and induces differentiation in leukemia cellsMarinella 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... - Nonsteroidal aromatase inhibitors: recent advancesMaurizio 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... - The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorgeGabriele 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... - Looking for selectivity among cytochrome P450s inhibitorsAndrea 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... - The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorgeDavide Branduardi
Computational Sciences, Department of Chemistry and Applied Biosciences, , 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... - 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 structureCarsten 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... - Imidazolylmethylbenzophenones as highly potent aromatase inhibitorsSilvia Gobbi
J Med Chem 50:3420-2. 2007..Compounds 1b and 1d proved to be among the most potent inhibitors described so far... - 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 1Ernesto 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.... - 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 cytochromesAngelo 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... - 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 (PD3Xulin 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...