Synthesis and quantum-chemical modeling of 1-(5-oxopentyl)-2'-deoxy-2'-(aminocarbonyl)guanosine: a new class of acyclic nucleosides with reomodulatory activity - combination of inhibition of viral polymerases and phosphodiesterase through 5-oxo-valerate modification.

Abstract Object of research: The paper presents the design and theoretical justification of a new molecule — 1-(5-oxopentyl)-2'-deoxy-2'-(aminocarbonyl)guanosine. The structure combines a modified purine nucleoside and a side chain that mimics the pharmacophore of pentoxifylline, a glycerol linker as a factor that provides "acyclic" flexibility. Methods: Modeling was carried out by the density functional method (DFT B3LYP/6-31G*) followed by topological analysis of the electron density according to the Bader theory (AIM).