Ligand- and structure-based small molecules identification

We are interested in discovering small molecules to develop a new generation of drugs. To achieve this, we use different approaches: chemical similarity analysis, ADMET properties elucidation, DFT calculations, molecular docking analysis, molecular dynamics simulation and free energy calculations (MMBGSA, MMPBSA and ABF) in order to determine the most viable molecules for a specific target. In particular, the aim is to discover and characterize novel therapeutic drugs for tissue muscle regeneration and differentiation.

Structural and Dynamics protein analysis 

Elucidating the a protein structure and how it is affected under different physiological contexts is the scope of this program. Here we explore the structure and dynamics of PolyQ proteins, with a high intrinsic disordered structure associated to different pathologies such as Huntington, SCA1, SCA2, SCA3, SCA7, SCA1 and DRLP. We conduct Molecular Dynamics Simulation, Structure ab initio and homology determination, and DFT calculations.  

In vitro characterization of small molecules

We apply a systematic strategy to characterize the effects of our drug candidates in vitro and in vivo. To do so, we conduct studies using cell biolgy, genetics, epigenetics and molecular biology approaches. 

Synthesis and characterization of nanomaterials

This research program includes the synthesis and characterization of new nanomaterials and nanocomposites using hybrid and biological synthesis rout, in order to obtain materials with high applicable properties to be used as nanocarriers or to employed in plasmonic sensors. 

Nanomaterials computational science

The nanomaterials and nanocomposites synthesized by biological methods consider the use of some plant extract to improve or facilitate the synthesis. For that, here we are interested on the interaction of plant extract compounds with the nanomaterial synthetized, in order to determine the nature of the interaction and the implication on both the nanomaterial properties and on the synthesis process. For that we employed DFT calculations and make a physicochemical and reactivity analysis.