Synthesis, comparative theoretical and experimental characterization of some new 1,3,5 triazine based heterocyclic compounds and in vitro evaluation as promising biologically active agents.

• Computationally designed 1,3,5 triazine compounds are synthesized by multi-step nucleophilic substitution reaction • Comparative theoretical and experimental studies is presented • Qualitative and quantitative antimicrobial activity is studied against various microbes • Structure activity relationship of synthesized compounds is studied • Cytotoxic studies are carried out in terms of hemolysis and Bovine serum albumin interaction study is carried out by FT-IR spectroscopy 1,3,5-triazine-based compounds are gaining attention due to their versatile biological applications in different fields. Novel 1,3,5 triazine compounds 4-(4-chloro-6-(4-sulfamoylphenylamino)-1,3,5-triazin-2-ylamino)-N-(pyrimidin-2-yl)benzenesulfonamide and 4,4′-(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)bis(N-(pyrimidin-2-yl)benzenesulfonamide) were designed by employing density functional theory (DFT), synthesized by multiple steps reaction, and theoretically and experimentally characterized by various spectroscopic techniques. There was found an excellent correlation of experimental and theoretical results. Other geometric parameters like the optimized structure, electronic energy, Fermi level, chemical hardness, softness, chemical potential and electrophilicity were also studied by computational methods. Furthermore, the synthesized compounds were evaluated for their antimicrobial potential against four bacterial strains Escherichia coli, B.subtillis, S.phyogenes, and P.aregeunosa, and two fungal strains A.niger and S. commune, and moderate to good results were observed even in the case of fungal strains with MIC= 50µg/Ml against Escherichia coli. BSA interaction study by FT-IR revealed good interaction of protein with synthesized compounds and cytotoxic studies proved the synthesized compounds are safer for further applications. [Display omitted] [ABSTRACT FROM AUTHOR]