Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 9, Pages 1754-1760Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b00653
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- Department of Biotechnology (DBT BUILDER)
- Department of Science and Technology (DST-FIST)
- JNU-UPE-II
- CSIR
- UGC
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G-quadruplex DNA (GqDNA) structures act as promising anticancer targets for small-molecules (ligands). Solvation dynamics of a ligand (DAPI: 4',6-diamidino-2-phenylindole) inside antiparallel-GqDNA is studied through direct comparison of time-resolved experiments to molecular dynamics (MD) simulation. Dynamic Stokes shifts of DAPI in GqDNA prepared in H2O buffer and D2O are compared to find the effect of water on ligand solvation. Experimental dynamics (in H2O) is then directly compared with the dynamics computed from 65 ns simulation on the same DAPI-GqDNA complex. Ligand solvation follows power-law relaxation (summed with fast exponential relaxation) from similar to 100 fs to 10 ns. Simulation results show relaxation below similar to 5 ps is dominated by water motion, while both water and DNA contribute comparably to dictate long-time power-law dynamics. Ion contribution is, however, found to be negligible. Simulation results also suggest that anomalous solvation dynamics may have origin in subdiffusive motion of perturbed water near GqDNA.
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