Governing Parameters of Long-Range Intramolecular S‑to‑N Acyl Transfers within (S)‑Acyl Isopeptides

in Journal of Chemical Theory and Computation (2013), 9(2), 927-934

12- to 22-membered bridged b-lactams as potential penicillin-binding protein inhibitors

in Chemistry : An Asian Journal (2012), 7(2), 425-434

Combination of capillary electrophoresis, molecular modelling and nuclear magnetic resonance to study the interaction mechanisms between single-isomer anionic cyclodextrin derivatives and basic drug enantiomers in a methanolic background electrolyte.

in Journal of Chromatography. A (2012), 1232

In order to improve our knowledge of the mechanisms of enantiomer recognition pattern in nonaqueous systems, an approach combining nonaqueous CE (NACE), molecular modelling and NMR was undertaken ... [more ▼]

In order to improve our knowledge of the mechanisms of enantiomer recognition pattern in nonaqueous systems, an approach combining nonaqueous CE (NACE), molecular modelling and NMR was undertaken. Bupivacaine and propranolol were selected as model compounds and their interactions with two single-isomer highly charged beta-CD derivatives, namely heptakis(2,3-di-O-methyl-6-O-sulfo)-beta-CD (HDMS-beta-CD) and heptakis(2,3-di-O-acetyl-6-O-sulfo)-beta-CD (HDAS-beta-CD), were studied. The CD-bupivacaine complexes were evaluated by 2-D Rotating-frame Overhauser Effect SpectroscopY (ROESY) experiments. From these experiments, it can be assumed that inclusion complexes are not formed, whatever the CD derivative used. Molecular modelling was performed at the RHF/MINI-1 or B3LYP/6-31G(d) level. External as well as inclusion type complexes with the alkyl chain of propranolol into both CD cavities were located. Interaction energies calculated for bupivacaine and propranolol correlated with the enantiomer migration order observed in the NACE experiments using both anionic CD derivatives. The interaction of propranolol with HDMS-beta-CD or HDAS-beta-CD gives rise to a family of external and inclusion complexes in which some are more probably obtained. [less ▲]

Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer

in Theoretical Chemistry Accounts : Theory, Computation, & Modeling (2012), 131(6), 1236-1247

Quantum chemistry applied to the study of the beta-lactamases

in Frère, Jean-Marie (Ed.) Beta-lactamases (2012)

Non-symmetrically substituted phenoxazinones from laccase-mediated oxidative cross-coupling of aminophenols: an experimental and theoretical insight

in Organic & Biomolecular Chemistry (2012), 10

Systèmes génériques pour la séparation d’énantiomères de molécules basiques et acides à l’aide de cyclodextrines en électrophorèse capillaire en milieu non aqueux

Conference (2011, March 23)

Moandaensine, a dimeric indole alkaloid from Strychnos moandaensis (Loganiaceae)

in Phytochemistry Letters (2010), 3

Moandaensine contains a rare anhydronium base subunit. It presents a moderate antiplasmodial activity with IC values of 11.2 microM and 9.2 microM against , respectively, the chloroquino sensitive FCA 20 ... [more ▼]

Moandaensine contains a rare anhydronium base subunit. It presents a moderate antiplasmodial activity with IC values of 11.2 microM and 9.2 microM against , respectively, the chloroquino sensitive FCA 20 GHA and chloroquino resistant W2 strains of Plasmodium falciparum [less ▲]

Cyclodimerization by ring-closing metathesis: synthesis, computational and biological evaluation of novel bis-azetidinyl-macrocycles

in Tetrahedron (2010), 66

Studies for understanding the interactions between biological membranes and cyclodextrins and their effects at the cell level

Poster (2009, June)