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Peripherally "tertiary butyl ester" functionalized bipyridine cored dendrons: From  synthesis, characterization to molecular dynamic simulation study

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journal contribution
posted on 2023-05-25, 13:21 authored by Liju Raju, Sousa Javan NikkahSousa Javan Nikkah, Matthias VandichelMatthias Vandichel, Eswaran Rajkuma

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 were 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 the calculation of the radius of gyration (Rg), 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 the dendrons as it results in a more unfolded molecular structure. Based on the above experimental results, these dendritic polymer can be an excellent candidate for multifunctional theranostics platforms.


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New Journal of Chemistry, 2023,47,pp. 8913-8924


Royal Society of Chemistry

Other Funding information

L. R and E. R acknowledges the Science and Engineering Research Board Department of Science and Technology (DST-SERB), for the funding under the Young Scientist Scheme CS155/2013. We acknowledge SAIF-IIT Madras for the HR-MS and ESI-MS analysis. L. R acknowledges the SRM institute of science and technology for the NMR analysis. S. J. N. and M. V. acknowledge the Irish Centre for High-End Computing (ICHEC) for the computational facilities and support. This work was supported by the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant to S. J. N., Agreement No. 847402 (Project ID: MF20210297)


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