Study of electronic properties of drugs in hydrated lipid environments by ultraviolet visible spectroscopy within the framework of density functional theory

Project Details


Drug design is a high-impact topic today. Hundreds of investigations are dedicated to producing new drugs or improving those that currently exist. It is clear that as new experimental and computational methods or tools are developed, a better understanding of the molecular behavior of these exogenous molecules in biological environments is acquired. In this way, greater control over the favorability of the drug towards a certain therapeutic objective has been achieved.


General:Study the visible ultraviolet absorption spectra of the drugs ibuprofen and naproxen in hydrated lipid environments.Specifics:1. Obtain initial configurations of the drug-lipid-water complex with classical molecular dynamics2. Simulate the UV-Vis absorption spectra of drugs in different membrane environments3. Characterize the electronic transitions responsible for the observed spectroscopic signals4. Analyze the effect of the molecular environment on the changes observed in the spectra

Expected results

At the end of this research we hope to have detailed knowledge about the electronic changes of ibuprofen and naproxen when interacting with a lipid membrane model. Additionally, a protocol will have been developed that will make it possible to predict the spectra of other drugs, which will be very important because in this way it will be possible to make predictions about the locations of new drugs or those for which it is not yet known due to the limitation of experimental tools. Finally, with the results obtained from this research, an article will be submitted to an A1 indexed journal, a high-impact international congress will be participated in the study of drugs with biological environments, and collaboration between local and international research groups will be strengthened.
Short titlePropiedades electrónicas de fármacos
Effective start/end date20/11/2020/01/22


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