Vibrational spectroscopy and quantum chemistry for characterisation of anti-viral agents
Human Immunodeficiency Virus (HIV) infects many people worldwide every year. We are using quantum chemistry and spectroscopy to understand the mechanisms of anti-viral agents used to treat this virus.
|Time:||1. June 2014 – 30. November 2015|
|Financed by:||NILS Science and Sustainability Programme (ES07), 002-ABEL-CM-2014A Call for financial support. Supported by a grant from lceland, Liechtenstein and Norway through the EEA Financial Mechanism. Operated by Universidad Complutense de Madrid.|
|In cooperation with:||Faculty of Chemistry - Universidad Complutense Madrid (Spain)|
The present project is focused on the three most used today HIV reverse transcriptase inhibitors D4T, AZT and Nikavir, and in the three phosphorylation steps of the corresponding thymidine kinase enzymes. The effectiveness of these steps is extremely low.
Thus, in the project, these steps will be simulated through a simplified model that includes the antiviral molecule, the ATP molecule, and the residues Y115, Q151 of the kinase cavity and under hydration conditions using the MP2 ab initio quantum chemical methods (when it is possible) and the M06-L and M06-2x DFT methods.
Experimental infrared and Raman spectroscopy will be used to identify those clusters and molecular arrangements present in water solution through an accurate assignment of all the bands in the spectra.
By investigating the mechanisms of the phosphorylation processes, the present project aim to help designing new and more effective anti-HIV drugs in the future.
See list of most relevant publications in PDF file below under “Files and links”.