Chemotherapy Pt(IV)-based agents

The use of Pt(II) drugs (e.g., cisplatin) in chemotherapy is well established. However, these therapies with Pt(II) compounds are characterized by adverse effects and intrinsic or acquired resistance. These drawbacks can be overcome by the use of Pt(IV) derivatives which present more suitable physiological properties. We theoretically investigate the main steps of the mode of action of Pt(IV) drugs when they interact with lipid membranes and DNA strands. 

Photosensitizers for DNA and Lipid-Membrane Damage

Photosensitizers are employed in photodynamic therapy to treat cancer and other diseases. Since these drugs only exert their cytotoxicity after light-induced activation, they can be spatio-temporally controlled with high precision. Our goal is to understand the mechanism by which the photosensitizer induces damage to lipid bilayers and DNA strands after absorption of UV-vis light.  

Ion Conduction and Selectivity through Ion Channels

The movement of ions across cell membranes through ion channels underlies a wide range of biological processes such as the transmission of nerve impulses and stimulation of muscle contraction. We simulate the transport of ions through several channels to get insight into the factors that are relevant for ion permeation and selectivity, including the nature of intermolecular interactions involved in the process.

Photoswitches as Ion-Channel Blockers in Pain Treatments 

Ion channels located in pain-sensing neurons are responsible for the signal propagation to the brain which causes the pain sensation. For this reason, many anaesthetics were developed to block the ion channels which initiate the pain signal. In this project we aim to theoretically design photoswitches able to block ion permeation after undergoing a conformation change induced by UV-vis light absorption.