Syntheses, Properties and Chemoinformatics Procedures on Biologically Relevant Compounds and Supramolecolar Systems (Prof. Gabriele Cruciani)

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Research Area: 

Scientific and research activities is focused on supramolecular chemistry and synthesis and properties of nanomaterial in chemistry and biotechnologies.Particular interest is also devoted to the mechanisms and synthetic applications of radical reactions and  organofluorine compounds of pharmacological and agrochemical interest.Experimental and in silico procedures are used to predict molecular properties, chemical reactivity, quantitative structure-activity relationships and applied in several chemical and biomedical problems.

Research Units:

Chemoinformatica e Modellistica Molecolare (Coordinator Prof. Gabriele Cruciani)

The research projects cover the development and application of new experimental, in silico and cheminformatic algorithms to derive appropriate strategies for solving real problems in chemistry, namely in the field of quantitative structure-activity relationships (QSAR) applied in drug discovery and optimization, human metabolism, human toxicity, food and environmental chemistry.

Nanomaterials in biotechnology: synthesis and applications (Coordinator Prof. Antonio Cipiciani)

The research work focuses on the synthesis and characterization of a wide variety of hydrotalcite-like compounds having nanostructured dimensions and/or luminescent properties. The obtained nanomaterials are used in the study of: Interaction mechanisms between protein and nanostructured materials at liquid-solid interfaces. Catalytic behaviour and structural properties of enzymes adsorbed onto nanosized surfaces. Intercalation and release of pharmacologically active molecules from layered materials.

Synthesis of organofluorine compounds of pharmacological and agrochemical interest (Coordinator Prof. Renzo Ruzziconi)

Synthesis of novel quinolinophane-based chiral ligands and organocatalysts to be applied in enantioselective processes. Synthesis of chiral fluoroorganic compounds of biological interest. Development of new and quite general approach to regioselectively substituted 3-methyleneindolines as valuable building blocks to approach a variety of regio- and stereoselectively fluoro-, trifluoromethyl- and trifluoromethoxy-substituted indoles of pharmaceutical and agrochemical interest Assignment of the absolute configuration to chiral fluoroorganic compound based on the analysis of their ECD and VCD spectra.


Gabriele Cruciani ( - Full Professor - COORDINATOR
Renzo Ruzziconi ( - Full Professor
Antonio Cipiciani ( - Associate Professor
Tiziana Del Giacco ( - Researcher
Daniela Bonelli - Technician
Laura Goracci - Grant Holder
Paolo Benedetti - Grant Holder
Susan Lepri- Grant Holder
Nicolò Milani - PhD. Student
Stefano Di Bona - PhD. Student
Lucia Cesarini - Scholarship Holder
Alessandra Di Veroli - Scholarship Holder
Jenny Desantis - Scholarship Holder


F. Marmottini, G.V. Sebastiani, F.Vecchiocattivi – Dept. of Civil and Environmental Engineering, University of Perugia;
L.Brinchi - CRB, University of Perugia;
A. Valeri, S.Tortorella, G. Sorbi, S. Moretti - Molecular Horizon collaborators;
M. Baroni - Molecular Discovery collaborators;
S. Clementi, M. Clementi -MIA collaborators;
V. Rotello – Dept. of Chemistry, University of Massachusetts;
S-W. Tsai -
Dept. of Chemical Engineering, National Cheng Kung University, Taiwan;
E. Baciocchi, O. Lanzalunga, A. Lapi, Dept. of Chemistry,
University of  Roma;
M. Schlosser - EPFL Lausanne (CH);
L. Lunazzi, C. Bertucci University of Bologna;
S. Abbate – University of Brescia;
C.A. Bunton - Dept. of Chemistry,University of California at Santa Barbara;
J.F. Ratman
– Dept. of Chemistry, Ohio State University (Ohio);
L.S Romsted - Dept. of Chemistry, Rutgers University (USA);
F. Nome -
Dept. of Chemistry, University of Florianopolis (Brazil);
P. Carlsen -
Norwegian University of Science and Technology;
A. Fontana, P. Di Profio -
University of Chieti;
N. Spreti - Dept. of Chemistry and Materials,
University of L’Aquila;
G. Mancini – Dept. of Chemistry, University of Rome La Sapienza;
P. Baglioni – Dept of Chemistry, University of Firenze;
G.A. Tomaselli – Dept. of Chemistry, University of Catania;
A. Ceglie – Dept. of Chemistry, University of Bari.

Research Projects: 

Progetto IZSUM n.2/2011 “Dai metodi multiresiduo ai multiclasse: sviluppo di protocolli innovativi nel campo della ricerca dei residui di farmaci veterinari negli alimenti- Cruciani

Progetto europeo CMST COST Action CM1207 – “GLISTEN: GPCR-Ligand Interactions, Structures and Tranmembrane Signalling: a European Research Network” - Crucian

Progetto “Sviluppo e applicazione di metodologie computazionali per lo studio delle interazioni di molecole organiche nei sistemi naturali” finanziato da una ditta privata (Molecular Discovery)  - Cruciani

FIRB “Futuro in Ricerca” 2010 dal titolo “Studio del meccanismo di fosfolipidosi indotta da farmaci e dai loro metaboliti”- Principal Investigator - Goracci



12-14 Marzo 2018 -10th conference of The World Mycotoxin Forum- AMSTERDAM - Invited lecture

16-17 Novembre 2017 - 5th CDDD Meeting COMPUTATIONALLY DRIVEN DRUG DISCOVERY - MILANO c/o IFOM -  Invited lecture

9-10 Novembre 2017 - DMM Scientific Meeting -PADOVA c/o UNIVERSITA’ DEGLI STUDI DI PADOVA, - Invited lecture

20-23 Settembre 2017 - EUROPIN Summer School on Drug Design - Vienna - Invited lecture

17-19 Settembre 2017- The Summer School in Pharmaceutical Analysis (SSPA) -  Rimini - Invited lecture

18-21 Giugno 2017 - The 15th Scandinavian Symposium on Chemometrics (SSC15)- Turku  Naantali, Finland - Invited lecture

21-24 Maggio 2017 - 11° European Workshop in Drug Design -  Invited lecture

25-27 Ottobre 2016 – SAYCS 2016 - Rimini - Invited lecture

23 Settembre 1 Ottobre 2016 - 19th Annual Symposium on Clinical and Pharmaceutical Solutions through Analysis (CPSA USA 2016) - Langhorne, Pennsylvania (USA) - Invited lecture

9 Settembre 2016 - Parma Summer School - Parma - Invited lecture 

 5-8 Settembre 2016 - 21st European Symposium on QSAR” (EUROQSAR2016) - Verona - Invited lecture

17 Maggio 2016 - Sixth European Workshop in Drug Synthesis (VI EWDSy) - Siena- Certosa Pontignano (I) - invited lecture

12-15 Maggio 2016 - 15th RSC-SCI Joint Meeting on Heterocyclic Chemistry - Taormina (I) - invited lecture

23 Marzo 2016 - CPSA Metabolomics (Clinical & Pharmaceutical Solutions through Analysis) - Gainesville, FLORIDA - Invited lecture  

2-4 Settembre 2015 - SFRR-E/SNFS Meeting - Stuttgart  - Invited lecture

15-22 Agosto 2015 - ACS Symposium:  Innovation from discovery to application - Boston - Invited lecture

11-19 Luglio 2015  - Gordon Research Conference on  Drug Metabolism -  Holderness (USA) - Invited lecture

2 Giugno 2015 - Body & Mind: The Italian-Israeli Forum on Mediciine and Health - Tel Aviv (Israele) - Invited lecture

17-22 Maggio 2015 - XEWDD Tenth European Workshop in Drug Design, Siena- invited lecture

12 Maggio 2015 - Roma - Sviluppi e aggiornamenti tecnologico-applicativi in Chimica analitica forense - Università Cattolica del Sacro Cuore di Roma - Invited lecture

17-20 Marzo 2015 - Milano -17° Congresso Nazionale SITOX (Società Italiana Toxicologia) - Invited lecture

8-14/11/2014 Brasile - TCampos do Jordao, State of Sao Paulo, - The 7th Brazilian Symposium on Medicinal Chemistry- Invited lecture


12-15 Maggio 2016 - 15th RSC-SCI Joint Meeting on Heterocyclic Chemistry - Taormina (I) - oral communication

Foreign Guests: 

- Dr. Franco Lombardo - Visiting Researcher from BIOGEN (Cambridge - USA) - 12-30 September 2016

-  Dr. Irene Velila Martinez: PhD University of Barcelona 20 Jan-30June 2015

-  Dr. Aoife Catherine Bannon: PhD University of Siena (Marie Curie grant) - 1 Febr-30 Apr 2015

-   Dr. Birgit Waldner: PhD University of Innsbruck -Institut für Allgemeine, Anorganische und Theoretische Chemie (Austrian Academy of Sciences grant) - 7 March-30 June 2015 


Ph.D. Students: 

Nicolò Milani - XXXII ciclo Scienze Chimiche (Cruciani)
Stefano Di Bona XXXII ciclo Scienze Chimiche (Cruciani)
Giovanni Bocci - XXIX ciclo Biotecnologie (Cruciani)
Martina Ceccarelli - XXIX ciclo Biotecnologie (Cruciani)
Sara Tortorella - XXIX ciclo Biotecnologie (Cruciani)
Federica Buonerba -  XXVIII ciclo Scienze Chimiche (Ruzziconi)
Giorgio Saluti -  XXVIII ciclo Scienze Chimiche (Cruciani)

Thesis Students: 

2015/2016 - Cesarini Lucia (Cruciani)

2012/2013- Tortorella Sara (Cruciani)

2012/2013 - Bocci Giovanni (Cruciani)

2012/2013 - Ceccarelli Martina (Goracci, Cruciani)

2012/2013 Saldi Michela (Cruciani)

2012/2013 - Di Guida Riccardo (Goracci, Cruciani)

2012/2013 - Petrini Stefano (Cruciani, Goracci)

2012/2013 - Silvioli Alessio (Ruziconi)

2013/2014 - Di Valentino Luca (Ruzziconi)

2013/2014 - Ferlin Francesco (Ruziconi, Lepri)

2013/2014 - Di Valentino Luca (Ruziconi)

2013/2014 - Iobbi Francesca (Cruciani, Goracci)

2013/2014 - Mallia Vittoria (Cruciani, Goracci)

2013/2014 - Ghiandoni Gianmarco (Cruciani, Goracci)

2013/2014 - Bosi Maria Aurelia (Cruciani, Goracci)

2014/2015 - Cucco Andrea (Cruciani, Lepri)

2014/2015 - Milani Nicolò (Cruciani, Goracci)

2014/2015 - Fagioli Federico (Cruciani)

Lecturers Mobility: 

Dr. Laura Goracci: 4/01/2015-01/04/2015  visiting professor at Dep. of Pharmaceutical Sciences of the University of Geneva (Switzerland)

Students Mobility: 

Giovanni Bocci (France --Servier) - Apr-Aug 2016

Sara Tortorella (Spain - Barcelona) - Jan-June 2016

Francesca Iobbi (England) - Sept 2014

Federica Buonerba (England - Heptares) - Jan - July 2015

Martina Ceccarelli (Basel -F.Hoffman La Roche) - 13 april -12 June 2015

Sara Tortorella (Universitat Pompeu Fabra, Barcellona) - Jan - July 2016

Contracts and Accords: 


Selected Publications: 


Pierangelo Torquato, Orsola Ripa, Danilo Giusepponi, Roberta Galarini, Desirée Bartolini, Maria Wallert, Roberto Pellegrino, Gabriele Cruciani, Stefan Lorkowski, Marc Birringer, Francesco Mazzini, Francesco Galli

Analytical strategies to assess the functional metabolome of vitamin E

Journal of Pharmaceutical and Biomedical Analysis , Vol. 124 Pages: 399-412, 2016

DOI: 10.1016/j.jpba.2016.01.056


Lepri, S; Buonerba, F; Goracci, L; Velilla, I; Ruzziconi, R; Schindler, BD; Seo, SM; Kaatz, GW; Cruciani, G

Indole Based Weapons to Fight Antibiotic Resistance: A Structure-Activity Relationship Study

Journal of Medicinal Chemistry, 59 (3),  867-891 2016 - DOI: 10.1021/acs.jmedchem.5b01219


Moretti, Simone; Dusi, Guglielmo; Giusepponi, Danilo; Pellicciotti, Simona; Rossi, Rosanna; Saluti, Giorgio; Cruciani, Gabriele; Galarini, Roberta

Screening and confirmatory method for multiclass determination of 62 antibiotics in meat

Journal of Chromatography a, 1429 Pages: 175-188  2016 - DOI: 10.1016/j.chroma.2015.12.021


Paterno, A.; Bocci, G. ; Cruciani, G.; Fortuna, CG.; Goracci, L.; Scire, S.; Musumarra, G.,

Cyto- and enzyme toxicities of ionic liquids modelled on the basis of VolSurf+ descriptors and their principal properties,

SAR AND QSAR IN ENVIRONMENTAL RESEARCH, Volume: 27, Issue: 3, Pages: 221-244, 2016,

DOI: 10.1080/1062936X.2016.1156571


Donatella Tondi, Simon Cross, Alberto Venturelli, Maria P. Costi, Gabriele Cruciani and

Francesca Spyrakis

Decoding the Structural Basis For Carbapenem Hydrolysis By Class A -lactamases: Fishing For A Pharmacophore, Current Drug Targets, 17 (9), 983-1053, 2016 -DOI: 10.2174/1389450116666151001104448


Pasqualini, S.; Paoletti, E, Cruciani, G., Pellegrino, R., Ederli, L.

Effects of different routes of application on ethylenediurea persistence in tobacco leaves

Environmental Pollution, 212, 559-564, 2016,  DOI: 10.1016/j.envpol.2016.03.017


Lepri, S., Goracci, L., Valeri, A., Cruciani, G.

Metabolism study and biological evaluation of bosentan derivatives 

European Journal of Medicinal Chemistry, Volume 121, Pages 658-670 2016, DOI: 10.1016/j.ejmech.2016.06.006


Siragusa, L., Luciani, R., Borsari, C., Ferrari, S., Costi, M.P., Cruciani, G., Spyrakis, F.

Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase Case 

ChemMedChem, 2016, 11 (15) Pages 1653-1666 - DOI: 10.1002/cmdc.201600121