Structure and Reactivity

Principal Investigator

Filomena Martins
Assistant Professor, PhD Universidade de Lisboa (1993)

Research

The major long term goal of the Structure and Reactivity group is the development of judicious and well validated quantitative structure-property relationships (QSPRs) in order to: i– understand (and model) molecular mechanisms; ii– predict missing data or unknown behaviors; iii– design (and synthesize) new molecules with better biological and/or physicochemical performance.

This objective is clearly related with both CQB strategic areas, namely Chemistry and Biochemistry for a Clean Environment and Human Health: Molecular Interventions and Regulation Mechanisms.

The consolidated know-how in the study of solvent effects and the accurate evaluation of kinetic, thermodynamic, interfacial and solvatochromic properties, coupled with the use of various types of QSPR approaches is a source of added value for the quantitative rational analysis of molecular mechanisms in solution.

On the other hand, the group’s expertise in structural characterization of either newly synthesized molecules (some designed successfully on the basis of different QSAR methodologies) or of isolated compounds from natural sources (e.g., marine sponges and corals), has been linked, within the scope of several collaborations, to the evaluation of antimicrobial activities, in particular antitubercular activities of new, rationally designed, compounds against wild and resistant strains of M. tuberculosis, or the testing of specific targets involved in cancer and neurodegenerative processes, i.e., IDO, beta-amyloid and TAU proteins. These studies support the general strategies underlying the development of new molecules as novel therapeutic agents, as expected within the scope of the second CQB Strategic area.