The main goal of the Chemistry for Biological Systems Group is to develop new molecules and materials, studying how they interact with each other, the environment, and biological systems. CBS also seeks to understand the bioenergetic metabolism of prokaryotes, with emphasis on pathogens.
CBS is organized in four independent research lines, each of them based on more than one PI, who combine molecular and cellular experimental methodologies and computational approaches, from quantum methods to molecular mechanics and dynamics. The research will contribute to understand (bio)chemical systems, with emphasis on 1) developing new bioactive molecules and materials, both designing and synthesizing them, and also by detection and isolation in extracts of natural products (marine organisms and plants); 2) studying molecular interactions in small molecules, proteins or membranes, and determining reaction mechanisms mainly from a computational perspective; 3) investigating the molecular mechanisms of energy conservation and the impact of energetic metabolism in other fundamental cellular processes.
The major research topics of the CBS group are focused on the development of 1) New bioactive molecules and materials, covering the synthesis of new molecules for future applications in biological systems and chiral structures to behave as luminescent sensors, selective sustainable catalysts and activation of small molecules, and new materials for environment-friendly antifouling and self-cleaning technologies, 2) Discovery of new drug leads and bioactivity from several sources of natural products natural and functional foods, testing their extracts and infusions, identifying active molecules, separating and characterizing them, studying their metabolization when ingested and their action at cellular level, 3) computational strategies encompassing pH effects or the role of weak bonds in simulations of proteins and membranes in molecular recognition of small molecules or disease mechanism, protein aggregation and mechanisms of reactions catalyzed by transition metals, and 4) Molecular and cellular bioenergetics to integrate a molecular approach with a cellular perspective on the role of the different respiratory enzymes, to provide mechanistic insights in respiratory proteins and define their role in the cell context and to investigate the temporal and spatial cellular organization of respiratory enzymes.
CBS members contribute mainly to BioISI’s thematic line of BChem but share research interests and cooperate with several other thematic lines, namely Biophysics (characterization of magnetic materials, computational studies of biochemical systems) and M&B (test of new bioactive molecules against micro and macroorganisms).
Sequeira JGN, Rodrigues FEP, Silva TGD, Reis PBPS, Machuqueiro M (2022) Extending the Stochastic Titration CpHMD to CHARMM36m. The journal of physical chemistry. B, 126(40), 7870-7882. doi: 10.1021/acs.jpcb.2c04529
Vilas-Boas C, Gonçalves V, De Marco P, Sousa E, Pinto M, Silva ER, Tiritan ME, Correia-da-Silva M (2022) Quantification of a Sulfated Marine-Inspired Antifouling Compound in Several Aqueous Matrices: Biodegradation Studies and Leaching Assays from Polydimethylsiloxane Coatings. MARINE DRUGS, 20(9), 548. doi: 10.3390/md20090548
Neves AR, Gomes LC, Faria SI, Sousa J, Ruivo R, Páscoa I. Pinto M, Sousa E, Santos MM, Silva ER, Correia-da-Silva M, Mergulhão F (2022) Antifouling Marine Coatings with a Potentially Safer and Sustainable Synthetic Polyphenolic Derivative. MARINE DRUGS, 20, 507. doi: 10.3390/md20080507
Almada S, Maia LB, Waerenborgh JC, Vieira BJC, Mira NP, Silva ER, Crequeira F, Pinto E, Alves LG (2022) Cyclam-based iron(iii) and copper(ii) complexes: synthesis, characterization and application as antifungal agents. New Journal of Chemistry, 46, 16764. doi: 10.1039/d2nj03161b
Magalhães PR, Reis Reis PBPS, Vila-Viçosa D, Machqueiro M, Victor BL (2022) Optimization of an in Silico Protocol Using Probe Permeabilities to Identify Membrane Pan-Assay Interference Compounds. Journal of Chemical Information and Modelling, , . doi: 10.1021/acs.jcim.2c00372