A density functional theory supported spectroscopic analysis of a dual p38a MAPK/PDE-4 inhibitor (CBS3595)

<p dir="ltr">Mitogen-activated protein kinase (MAPK) p38 and phosphodiesterase-4 (PDE-4) are significant therapeutic targets for treating chronic inflammatory conditions and certain cancers. CBS3595 is a novel and potent inhibitor of both p38 MAPK and PDE-4, but its binding mechanism and chemical properties are not well-documented. This thesis utilised computational chemistry methods, complemented by available experimental data on the structural and spectroscopic characteristics of CBS3595. The results highlight the importance of molecular conformation and solvent environment to the spectroscopic and electronic properties of CBS3595, identifying potential reporting properties for its binding with protein targets.</p>