Interaction of osmium(ii) redox probes with DNA: insights from theory. Issue 43 (24th October 2016)

• Record Type: Journal Article
• Authors: Sharma, Ashwani; Delile, Sebastien; Jabri, Mohamed; Adamo, Carlo; Fave, Claire; Marchal, Damien; Perrier, Aurélie
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 43(2016)
• Page Start: 30029
• Page End: 30039
• Publication Date: 2016-10-24
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp05105g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We propose a complete computational protocol based on classical molecular dynamics and QM/QM′ calculations in order to evaluate the affinity between Os(ii ) complexes with double-stranded DNA. Abstract : In the course of developing ultrasensitive and quantitative electrochemical point-of-care analytical tools for genetic detection of infectious diseases, osmium(ii ) metallointercalators were revealed to be suitable and efficient redox probes to monitor the in vitro DNA amplification [Defever etal, Anal. Chem., 2011, 83, 1815–1821]. In this work, we thus propose a complete computational protocol in order to evaluate the affinity between Os(ii ) complexes with double-stranded DNA. This protocol is based on molecular dynamics, with the parametrization of the GAFF force field for the Os(ii ) complexes presenting an octahedral environment with polypyridine ligands, and QM/QM′ calculations to evaluate the binding energy. For three Os(ii ) probes and different binding sites, molecular dynamics simulations and interaction energies calculated at the QM/QM′ level are successively discussed and compared to experimental data in order to identify the most stable binding sites. The computational protocol we propose should then be used to design more efficient Os(ii ) metallointercalators.