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Investigation of the Factors That Dictate the Preferred Orientation of Lexitropsins in the Minor Groove of DNA
Univ Sharjah, Coll Pharm, POB 27272, Sharjah, U Arab Emirates.;Univ Sharjah, Sharjah Inst Med Res, POB 27272, Sharjah, U Arab Emirates..ORCID iD: 0000-0001-8639-9531
New York Univ Abu Dhabi, Core Technol Platform, POB 129188, Abu Dhabi, U Arab Emirates..
Univ Sharjah, Coll Pharm, POB 27272, Sharjah, U Arab Emirates.;Univ Sharjah, Sharjah Inst Med Res, POB 27272, Sharjah, U Arab Emirates..
Uppsala Univ, Dept Phys & Astron, D,Box 516, SE-75120 Uppsala, Sweden..ORCID iD: 0000-0003-4879-2302
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2019 (English)In: Journal of Medicinal Chemistry, ISSN 0022-2623, E-ISSN 1520-4804, Vol. 62, no 22, p. 10423-10440Article in journal (Refereed) Published
Abstract [en]

Lexitropsins are small molecules that bind to the minor groove of DNA as antiparallel dimers in a specific orientation. These molecules have shown therapeutic potential in the treatment of several diseases; however, the development of these molecules to target particular genes requires revealing the factors that dictate their preferred orientation in the minor grooves, which to date have not been investigated. In this study, a distinct structure (thzC) was carefully designed as an analog of a well-characterized lexitropsin (thzA) to reveal the factors that dictate the preferred binding orientation. Comparative evaluations of the biophysical and molecular modeling results of both compounds showed that the position of the dimethylaminopropyl group and the orientation of the amide links of the ligand with respect to the 5'-3'-ends; dictate the preferred orientation of lexitropsins in the minor grooves. These findings could be useful in the design of novel lexitropsins to selectively target specific genes.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 62, no 22, p. 10423-10440
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Biological Sciences
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URN: urn:nbn:se:kth:diva-266306DOI: 10.1021/acs.jmedchem.9b01534ISI: 000500420100027PubMedID: 31658809Scopus ID: 2-s2.0-85074946297OAI: oai:DiVA.org:kth-266306DiVA, id: diva2:1383056
Note

QC 20200107

Available from: 2020-01-07 Created: 2020-01-07 Last updated: 2020-01-29Bibliographically approved

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Ahuja, Rajeev

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