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4. Can the pi-facial selectivity of solvation be predicted by atomistic simulation?

Author

Beradi, Roberto, Cainelli, Gianfranco, Galletti, Paola, Giacomini, Daria, Gualandi, Andrea, Zannoni, Claudio, and Muccioli, Luca

Subjects
Alkanes -- Chemical properties, Molecular dynamics -- Usage, Aldehydes -- Chemical properties, Chemistry
Abstract

The facial solvation of (R)-2-phenyl-propionaldehyde in n-pentane and n-octane at a number of temperatures is studied using molecular dynamics simulations and is compared with experimental selectivity data for the nBuLi addition leading to syn and anti-(2R)-2-phenyl-3-heptanol, which give nonlinear eyring plots with the presence of inversion temperatures. It is found from simulations that the facial solvation changes with temperature and alkane.

Published
2005

6. COMBINING BETA-LACTAM SCAFFOLD WITH POLYPHENOLS

Author

GIACOMINI, DARIA, CAINELLI, GIANFRANCO, GALLETTI, PAOLA, QUINTAVALLA, ARIANNA, VENTRICI, CATERINA, D. Giacomini, G. Cainelli, P. Galletti, A. Quintavalla, and C. Ventrici

Published
2007

15. Inhibitory effect by new monocyclic 4-alkyliden-beta-lactam compounds on human platelet activation.

Author

Pavanetto, Martina, Zarpellon, Alessandro, Giacomini, Daria, Galletti, Paola, Quintavalla, Arianna, Cainelli, Gianfranco, Folda, Alessandra, Scutari, Guido, and Deana, Renzo

Subjects
BLOOD platelet activation, LACTAMS, ENDOPLASMIC reticulum, ADENOSINE triphosphatase, THROMBIN, PROTEIN kinase C
Abstract

In the present study some new beta-lactam compounds were screened for their ability to inhibit human platelet activation. In particular four compounds differing in the group on the nitrogen atom of the azetidinone ring were investigated. A beta-lactam having an ethyl 2-carboxyethanoate N-bound group was demonstrated to inhibit, in the micromolar range, both the Ca2+ release from endoplasmic reticulum, induced either by thrombin or by the ATPase inhibitor thapsigargin, and the Ca2+ entry in platelets driven by emptying the endoplasmic reticulum. The compound also inhibited the platelet aggregation induced by a variety of physiological agonists including ADP, collagen, thrombin and thrombin mimetic peptide TRAP. The beta-lactam reduced the phosphorylation of pleckstrin (apparent MW 47 kDa), elicited by thrombin but not by the protein kinase C activator phorbol ester. Accordingly it did not significantly affect the aggregation evoked by phorbol ester or Ca2+ ionophore. It was concluded that the beta-lactam likely exerts its anti-platelet-activating action by hampering the agonist induced cellular Ca2+ movements. The beta-lactam concentration, which significantly inhibited platelet activation, only negligibly affected the cellular viability. Even if it is still premature to draw definitive conclusions, the present results suggest that this new compound might constitute a tool of potential clinical interest and the starting-point for the synthesis of new more beneficial anti-thrombotic compounds. [ABSTRACT FROM AUTHOR]

Published
2007
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16. Can the π-FaciaI Selectivity of Solvation Be Predicted by Atomistic Simulation?

Author

Berardi, Roberto, Cainelli, Gianfranco, Galletti, Paola, Giacomini, Daria, Gualandi, Andrea, Muccioli, Luca, and Zannoni, Claudio

Subjects
*SOLUTION (Chemistry), *MOLECULAR dynamics, *SOLVATION, *ENANTIOMERS, *CHIRALITY, *SOLVENTS
Abstract

This work is concerned with the rationalization and prediction of solvent and temperature effects in nucleophilic addition to α-chiral carbonyl compounds leading to facial diastereoselectivity. We study, using molecular dynamics simulations, the facial solvation of (R)-2-phenyl-propionaldehyde in n-pentane and n-octane at a number of temperatures and compare it with experimental selectivity data for the nBuLi addition leading to syn- and anti-(2R)-2-phenyl-3-heptanol, which give nonlinear Eyring plots with the presence of inversion temperatures. We have found from simulations that the facial solvation changes with temperature and alkane. Moreover, by introducing a suitable molecular chirality index we have been able to predict break temperatures (Tcl) for the two solvents within less than 20° of the inversion temperatures experimentally observed in the diastereoselective nBuLi addition. We believe this could lead to a viable approach for predicting inversion temperatures and other subtle solvent effects in a number of stereoselective reactions. [ABSTRACT FROM AUTHOR]

Published
2005
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21. Efficient transamination under mild conditions: Preparation of primary amine derivatives from...

Author

Cainelli, Gianfranco and Giacomini, Daria

Subjects
*AMINES, *IMINES, *CARBONYL compounds
Abstract

Presents a study on the development of a simple and mild conversion of carbonyl compounds into amines via imine isomerization. Process of 1,3-prototropic rearrangement as key step; Application to highly functionalized compounds; Method's improvement over Chiba's procedure.

Published
1996
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