Statistical methodology for the detection of small changes in distances by EXAFS: application to the antimalarial ruthenoquine.

Antimalarial compounds ruthenoquine and methylruthenoquine were studied by X-ray absorption spectroscopy both in solid state and in solution, in normal (aqueous or CH(2)Cl(2) solutions) and oxidative (aqueous solution with H(2)O(2), either equimolar or in large excess) conditions, to detect small changes in the coordination sphere of the ruthenium atom. Since changes in the EXAFS spectra of these compounds are quite subtle, a complete procedure was developed to assess the different sources of uncertainties in fitted structural parameters, including the use of multivariate statistic methods for simultaneous comparison of edge energy correction ΔE(0) and distances, which can take into account the very strong correlation between these two parameters. Factors limiting the precision of distance determination depend on the recording mode.

An in silico model of enterocytic glutamine to citrulline conversion pathway.

Enterocyte is one of the main sites of amino acids metabolism and particularly of the citrulline biosynthesis. Working at the cellular scale and applying ordinary differential equations (ODEs) formalism, we have built a mathematical model of the enterocytic glutamine to citrulline conversion in the fasting state. This model enables us to test different physiopathological scenarios of enzyme activity loss.

Mathematical modeling in metal metabolism: overview and perspectives.

A review of mathematical modeling in metal metabolism is presented. Both endogenous and exogenous metals are considered. Four classes of methods are considered: Petri nets, multi-agent systems, determinist models based on differential equations and stochastic models.

Arsenite medicinal use, metabolism, pharmacokinetics and monitoring in human hair.

Acute promyelocytic leukaemia (APL) is a distinctive subtype of acute myeloid leukaemias. Even through this human disease can be treated by the intravenous administration of all-trans retinoic acid (ATRA), 25% of patients typically relapse after the first treatment. In this context, the intravenous administration of APL patients with an aqueous solution of arsenic trioxide has also been demonstrated to be successful despite the established mammalian toxicity of this arsenic compound.