Design and theoretical characterization of neomycin-guanine and neomycin-thymine using DFT methods

Abstract Neomycin B is a drug of the bacteriologic category aminoglycosides, built by four sugar rings joined with glycosidic bonds, that recently has attracted lot attention because its derivatives have shown anti-carcinogenic and antiviral properties, in addition to some gene therapy applications. Although been synthesized, there are no theoretical studies about them. In this work, we carried out DFT calculations predict study stable neomycin derivatives, obtained substituting first ring Thymine, as done previous experiments, for Guanine proposal. For two nucleobases, quasi-degenerated structures, pointing equal probability synthesize their isomers. Moreover, calculated electrostatic potential surface elucidate long-range interaction mechanism. Graphical abstract