Peripherally “tertiary butyl ester” functionalized bipyridine cored dendrons: from synthesis and characterization to molecular dynamic simulation study

In this research, we have designed and synthesized a series of novel bipyridine cored poly(benzyl-ether) dendrons containing tertiary butyl esters at their periphery. The molecular structures of the synthesized dendrons were characterized via NMR and mass spectrometry. We investigated the solvent dependent hydrodynamic size of the synthesized dendrons in dimethyl sulfoxide (DMSO) and water using dynamic light scattering (DLS) experiments and the water contact angle of the dendrons was also analyzed. To understand the structure and solvation behaviour of these novel dendrons at the atomistic level, we performed all-atom molecular dynamics (MD) simulations. The behaviour, configuration, and size of the dendrons in DMSO and water were studied through calculation of the radius of gyration (R_g), radial distribution function g(r), and solvent accessible surface area (SASA). The modelling results confirmed the experimental observations that DMSO is a better solvent than water for dendrons as it results in a more unfolded molecular structure. Based on the above experimental results, these dendritic polymers are an excellent candidate for multifunctional theranostics platforms.