Enzymatic inhibitory activity of hydroxycinnamates (HCs): in silico studies

Diabetes is a worldwide health issue that has been expanding mainly in developed countries. It is characterized by abnormal levels of blood sugar due to several factors. The most common are resistance to insulin and the production of defective insulin which exerts little or no effect. Its most common symptoms include tissue damage to several systems due to elevated levels of blood sugar. One of the key enzymes in hydrocarbon metabolism is α-glucosidase (EC 3.2.1.20). It catalyzes the breakdown of complex carbohydrates into their respective monomers (glucose) which allows them to be absorbed. In this work, caffeoyl quinic acids and their metabolites were analyzed as potential inhibitors for α-glucosidase. The search for the best inhibitor was conducted using molecular docking. The affinity of each compound was compared to the inhibitor present in the crystal structure of the protein. As no inhibitor with a similar affinity was´found, a new approach was used, in situ drug design. It was not possible to achieve an inhibitor capable of competing with the one present in the crystal structure of the enzyme, which is also its current commercial inhibitor. It is possible to draw some conclusions as to which functional groups interact best with certain residues of the active site. This work was divided into three main sections. The first section, Diabetes, serves as an introduction to what is Diabetes, its symptoms and/or side effects and how caffeoyl quinic acids could be used as a treatment. The second section, Caffeoylquinic acids and their metabolites as inhibitors for Alfa-glucosidase, corresponds to the search through molecular docking of caffeoyl quinic acids as inhibitors for α-glucosidase and what was possible to draw from this search. The last section, In situ design of an inhibitor for α-glucosidase (EC 3.2.1.20), corresponds to the in situ drug design study and what it achieved. The representation of each of the molecules used as a ligand can be found in the Annexes.

WalkNRide: contextualising feedback in physical activity trackers

Increasing levels of sedentarism and obesity, along with advances in sensor technologies have instigated a market for wearable activity trackers, electronic devices that sense users’ physical activity levels with the goals of self-monitoring and behaviour change. Nowadays, activity trackers are one of the most desirable technologies, making up for a market of over $230 million in 2013. However, despite the spike of users’ interest, activity trackers have been shown to lose their appeal over time, with a recent survey suggesting that one out of three users discard the tracker in the course of the first six months of use. The question we pose is: how can we design activity tracker so that users’ interests is sustained over the long term? Our design approach focuses on contextualising physical activity. We do this through sensing users’ locations and activities (such as being still, walking or commuting through a car, bus or other means) and thus providing innovative ways of presenting feedback on users. This thesis presents the design and evaluation of WalkNRide, a physical activity tracker for Google Android. Through a longitudinal field study of WalkNRide, we attempt to inquire into the factors that drive the adoption (or non-adoption) of the tool as well as the ways in which the use of the tool contributes towards habit formation.