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Featured researches published by Lauria A.


Journal of Molecular Graphics & Modelling | 2009

Inside the Hsp90 inhibitors binding mode through induced fit docking.

Lauria A; Mario Ippolito; Anna Maria Almerico

During the last few decades, the development of new anticancer strategies had to face the instability of many tumors, occurring when the genetic plasticity of cells produces new drug-resistant cancers. It has been shown that a chaperone protein, heat shock protein 90 (Hsp90), is one of the fundamental factors involved in the cell response to stresses, and its role in many biochemical pathways has been demonstrated. Thus, the inhibition of Hsp90 represents a new target of antitumor therapy, since it may influence many specific signaling pathways. The natural antibiotic Geldanamycin is the first Hsp90 inhibitor that has been identified. Nevertheless, more potent and water-soluble small molecules are currently in development, and many X-ray crystallographic structures of Hsp90-inhibitor complexes are available for drug discovery purposes. Here we used the complexes of Hsp90 with eight different ligands, belonging to several chemical classes, to perform molecular docking experiments, using a novel technique called induced fit. Through this approach, it was possible to take into account the flexibility of the residues in the active site and to maintain a high level of precision in docking algorithms. The results allowed to identify several conserved residues involved in the interaction between Hsp90 and its inhibitor. Moreover, the exposition of the active site to solvent allows many water molecules to insert within the complex, providing additional hydrogen and polar interactions. Our models also provided template structures for further experiments and reproduces with a good degree of reliability, the conformations of the inhibitors as observed in experimental structures.


Current Computer - Aided Drug Design | 2007

Molecular Modelling and QSAR in the Discovery of HIV-1 Integrase Inhibitors

Anna Maria Almerico; Marco Tutone; Mario Ippolito; Lauria A

The treatment regimens for the HIV-1 have mainly included reverse transcriptase or protease inhibitors but their long-term clinical utility is limited by severe side effects and viral drug resistance. A new attractive target for chemotherapeutic intervention can be the Integrase enzyme, that mediates the integration of HIV-1 DNA into a host chromosome, for which there is no known counterparts in the host cell. A number of derivatives have been found to inhibit IN in in vitro assays, but no successful drug based on them has emerged so far, although many compounds have been proposed. Moreover most of the inhibitors do not belong to a very precise structural class: this fact makes these compounds a suitable target to be approached by all QSAR methods (classical and 3D) which therefore have been used to study the IN inhibitors. This review focuses on the molecular basis and rationale for developing integrase inhibitors and assesses the literature results of the chemometric study on classes of these inhibitors. Rational drug design by mean of the pharmacophore approach, rigid and flexible docking methods, and de novo design contributed to the identification of the most promising class of inhibitors, the DKAs. Moreover molecular dynamics studies were included since they can contribute to give further insight into the inhibitors binding modes already explored by means of the docking simulations.


Qsar & Combinatorial Science | 2009

Combined Use of PCA and QSAR/QSPR to Predict the Drugs Mechanism of Action. An Application to the NCI ACAM Database

Lauria A; Mario Ippolito; Anna Maria Almerico


Journal of Molecular Modeling | 2007

Molecular dynamics studies on HIV-1 protease: a comparison of the flap motions between wild type protease and the M46I/G51D double mutant

Lauria A; Mario Ippolito; Anna Maria Almerico


Journal of Molecular Structure-theochem | 2007

Docking and synthesis of pyrrolopyrimidodiazepinone derivatives (PPDs) and their precursors: New scaffolds for DNA-interacting agents

Lauria A; Chiara Patella; Mario Ippolito; Anna Maria Almerico


Archive | 2011

STUDIO DELL'INTERAZIONE DI DNA-NATIVO CON Zn(3-ACETIL-1-(2-NITROFENIL)PENTAN-1,4-DIONATO)2

Anna Maria Almerico; Antonino Lauria; Alessio Terenzi; Giampaolo Barone; Riccardo Bonsignore; Barone G; Almerico Am; Lauria A


Archive | 2009

Targeted synthesis of pyrrolo tricycles for selective biomolecules overexpressed in cancer cells

Anna Maria Almerico; Lauria A; Mario Ippolito; Francesco Mingoia


Archive | 2009

Molecular Modeling and Dynamics of the transcriptionfactor NF-kB complexed with IkB

Anna Maria Almerico; Lauria A; Marco Tutone; Mario Ippolito; Francesco Mingoia


Archive | 2008

BINDING MODES OF HSP90 INHIBITORS INVESTIGATED THROUGH INDUCED FIT DOCKING: IMPORTANCE OF ACTIVE SITE FLEXIBILITY

Anna Maria Almerico; Antonino Lauria; Mario Ippolito; Lauria A; Ippolito M; Almerico Am


Archive | 2007

Benzothieno-triazolo-pyrimidine: a new class of potential DNA-binders

Gaetano Dattolo; Anna Maria Almerico; Antonino Lauria; Chiara Patella; Lauria A; Patella C; Almerico Am

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