 Dr.
Maria Cristina MENZIANI
University of Modena
and Reggio Emilia.
Department of Chemistry
, Via Campi 183, 41100 Modena, Italy
Tel: +39-059-2055091Fax:
+39-059-373543
e-mail: menziani@unimo.it
Research Interests
My research is aimed
at rationalising and interpreting experimental observed behaviour of biomolecular
systems, at a molecular level, by using computational techniques. Many
projects are carried out in close collaboration with experimentalists
and concern the investigation of molecules of interest to cancer research,
emphasis on lead discovery is given.
Specific Aims:
Ligand-receptor
interactions This relates in particular to the investigation of ligand
action at peripheral benzodiazepine receptor to design imaging agents
and specific carriers for antitumor drugs.
Substrate specificity
The major goal is to understand the molecular determinants for substrate
specificity in connection with the structural and topological differentiation
of cytochromes P450 in order to elaborate quantitative models for predicting
specificity and carcinogenesis of new compounds.
Protein assemblies
and cellular signal transduction mechanisms This includes molecular
simulations of multi-protein receptor complexes, and investigation of
processes eliciting signal transduction in the IL-6 family of cytokines
and in the G-protein coupled receptors family. The main aim is to design
ligands and protein muteins with desired ligand-receptor interactions
and receptor/G protein recognition.
Quantitative Structure-Activity
Relationships(QSAR) The aim is to develop theoretical molecular descriptors
of isolated and interacting ligands able to furnish simple and efficient
QSAR theoretical screening of bio-pharmacological activities and useful
models for de novo anti-cancer drug design.
Selected Publications
(last five years):
- M.C.Menziani,
F. Fanelli and P. G. De Benedetti. Computational Simulation of Stem-Cell
Factor/c-Kit receptor Interaction. Proteins: Struct.-Funct. and Genetics,
26, 42 (1996).
- M.C. Menziani,
F. Fanelli and P. G. De Benedetti. Theoretical Investigation of IL-6
Multiprotein Receptor Assembly. PROTEINS: Struct., Funct. and Genetics,
29, 528 (1997).
- F. Fanelli, M.C.
Menziani, A. Scheer, S. Cotecchia and P.G. De Benedetti. Theoretical
study on receptor/G protein recognition: new insights into the mechanism
of the a1b-adrenergic receptor activation. International Journal of
Quantum Chemistry, 73, 71 (1999).
- M.C. Menziani,
M. Montorsi, P.G. De Benedetti and M. Karelson. Relevance of Theoretical
Molecular Descriptors in Quantitative Structure-Activity Relationship
Analysis of a1-Adrenergic Receptor Antagonists. Bioorg. Med. Chem.,
7, 2437-2451, (1999).
- F. De Rienzo,
F. Fanelli, M.C. Menziani and P.G. De Benedetti. Theoretical investigation
of substrate specificity for cytochromes P450 IA2, P450 IID6 and P50
IIIA4. J. Comput.-Aid. Mol. Des., 14, 93, (2000).
- F. De Rienzo,
R.R. Gabdoulline, M.C. Menziani and R.C. Wade. Blue copper proteins:
a comparative analysis of their molecular interaction properties, Prot.
Sci., 9, 1439-1454 (2000).
- M. Anzini, A.
Cappelli, S. Vomero, M. Seeber, M. C. Menziani, T. Langer, B. Hagen,
C. Manzoni and J.-J. Bourguignon. Mapping and Fitting the Peripheral
Benzodiazepine Receptor Binding Site by Carboxamide Derivatives. Comparison
of Different Approaches to Ligand-Receptor Interaction Modelling. J.
Med. Chem., 44, 1134-1150 ( 2001).
- M. C. Menziani,
F. De Rienzo, A. Cappelli, M. Anzini and P. G. De Benedetti. A computational
model of the 5-HT3 receptor extracellular domain: search for ligand
binding sites. Theor. Chem. Acc., in press, DOI 10.1007/s002140000214
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