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Elucidating DNA binding of dithienylethenes from molecular dynamics and dichroism spectra
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0002-9720-5429
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. East China Univ Sci & Technol, Shanghai Key Lab Funct Mat Chem, Dept Chem & Mol Engn, Shanghai 200237, Peoples R China.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
Chalmers Univ Technol, Dept Chem & Chem Engn, S-41296 Gothenburg, Sweden..ORCID iD: 0000-0003-4695-7943
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2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 7, p. 3637-3643Article in journal (Refereed) Published
Abstract [en]

DNA binding modes of the stereoisomeric rotamers of two dithenylethene derivatives (DTE1 and DTE2) representing candidate molecular photoswitches of great promise for photopharmacology and nanotechnology have been identified and characterized in terms of their binding energies and electronic circular dichroism (CD) responses. In the open form, two binding modes are identified namely minor-groove binding of the lowest-energy conformer with an anti-parallel arrangement of methyl groups and major-groove double-intercalation of the P-enantiomers of an intermediate-state rotamer. Only the latter binding mode is found to be enantiomerically selective and expected to have an overall negative linear dichroism (LD) as observed in the experiment for DTE1 (Angew. Chem., Int. Ed., 2013, 52, 4393). In the closed form, the most favorable binding mode is found to be minor groove binding. Also this binding mode is found to be enantiomerically selective and for DTE1, it is the M-enantiomer that binds the strongest, showing a positive theoretical signature CD band in the long wavelength region with origin in pyridinium ligands. The theoretical CD spectrum is found to be in good agreement with the experimental one, which provides an indirect evidence for a correct identification of the binding mode in the closed form.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2019. Vol. 21, no 7, p. 3637-3643
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Physical Chemistry
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URN: urn:nbn:se:kth:diva-246264DOI: 10.1039/c8cp05326jISI: 000459585900024PubMedID: 30379159Scopus ID: 2-s2.0-85061512565OAI: oai:DiVA.org:kth-246264DiVA, id: diva2:1299402
Note

QC 20190326

Available from: 2019-03-26 Created: 2019-03-26 Last updated: 2019-03-26Bibliographically approved

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Linares, MathieuSun, HaofanBiler, MichalAndreasson, JoakimNorman, P.
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