Computational Calculation of the Fluorescence Spectrum of a COX-2-specific Fluorogenic Probe Inside the Human COX-2

Resumen

Advanced computational tools, such as hybrid QM/MM molecular dynamics simulations, have been used to simulate the fluorescence spectra of COX-2-specific fluorogenic probe bound to huCOX-2 monomer and dimer. This study aims to investigate the effect of the two types of systems on the fluorescence maxima of the modified drugs. By exploring the relationship between the formation of the huCOX-2 dimer and cancer in more depth, this research sheds light on the behaviour of the protein in cells that are not in homeostasis and present huCOX-2 overexpression. Furthermore, this study provides valuable insights into the design of specific drugs for cancer treatment, which could potentially improve patient outcomes and quality of life.

Fecha de lectura	5 jul 2023
Idioma original	Inglés
Institución de lectura	Universitat de Barcelona (UB) Universitat Autònoma de Barcelona (UAB)
Supervisor	Carles Curutchet (Director/a), Jose Mª Lluch Lopez (Director/a) & M. Dels Angels Gonzalez Lafont (Director/a)