Synthesis, biological activity, and molecular dynamic studies of new triazolopyrimidine derivatives

New series of triazolopyrimidine derivatives were designed, synthesized and fully characterized by spectroscopic tools. The new compounds were investigated as antimicrobial agents against two bacterial and two fungal strains. The antimicrobial results revealed that the triazolopyrimidine derivative 3b exhibited excellent antibacterial and antifungal activity higher than the standard drug (Neomycin). Additionally, we studied the antiviral activity of the three compounds against two different viruses (Corona Virus 229E, and herpes). The fluoro triazolopyrimidine derivatives 3a,b showed significant antiviral activity against low pathogenic Corona virus (229E) with selective index of 25.87 and 18.15 respectively. The same compounds showed good antiviral activity against human herpes type 2 with selective index of 17.7 and 11. The molecular dynamics simulation (MD) studies were also implemented to assign the interaction as well as the stability of the protein–ligand complex in motion.