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Molecular Dynamic of Various DNA Sequences Binding of Dithienylethenest
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. East China Univ Sci & Technol, Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China.
East China Univ Sci & Technol, Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
East China Univ Sci & Technol, Key Lab Funct Mat Chem, Shanghai 200237, Peoples R China.
2019 (English)In: Gaodeng xuéxiào huàxué xuébào, ISSN 0251-0790, Vol. 40, no 6, p. 1229-1235Article in journal (Refereed) Published
Abstract [en]

Binding modes between various DNA sequences and stereoisomeric rotamers of two dithienylethene derivatives (DTE1 and DTE2) representing photochromic switches were investigated in terms of molecular dynamics simulations and characterized by their binding energies. The result shows that minor groove binding (MiGB) is found to be the most robust binding mode between DNA and DTE (either DTE1 or DTE2). Due to steric hindrance, two DTE derivatives that are rotatable isomers exhibit distinct binding behaviors to DNA, and thus DNA has significant enantioselectivity for DTE derivatives. Moreover, the selectivity of the DTE derivative to the binding site of the DNA molecule is directly related to the base pair constitution, providing accurate theoretical guidance for precision medicine by chiral drugs based on this molecule.

Place, publisher, year, edition, pages
Higher Education Press, 2019. Vol. 40, no 6, p. 1229-1235
Keywords [en]
Molecular dynamics, Chiral drug, Dithienylethene, DNA, Rotamer, Binding mode
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-262998DOI: 10.7503/cjcu20180837ISI: 000489907700018Scopus ID: 2-s2.0-85070523702OAI: oai:DiVA.org:kth-262998DiVA, id: diva2:1366891
Note

QC 20191031

Available from: 2019-10-31 Created: 2019-10-31 Last updated: 2019-11-13Bibliographically approved

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Sun, HaofanNorman, Patrick

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