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Interactions between temozolomide and quercetin

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Abstract

Temozolomide and quercetin are both molecules with important pharmaceutical activity, whose effects can mutually enhance one another when clinically applied simultaneously. Quantum chemical calculations are used to examine how the two molecules might interact with one another. The most stabilizing force arises when the aromatic systems of the two molecules are arranged parallel to one another. These stacked configurations are reinforced by H-bonds, but geometries containing only H-bonds, without the aromatic stacking, are much less stable, even if the H-bonds are short and strong. Comparison between B3LYP and B3LYP-D binding energies allows an evaluation of dispersion energy, which is found to be a primary contributor to the stability of the stacked structures.

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Acknowledgments

O.E.K. would like to thank the Council for International Exchange of Scholars (CIES) for a Fulbright Visiting Scholar grant at Utah State University. Computer, storage and other resources from the Division of Research Computing in the Office of Research and Graduate Studies at Utah State University are gratefully acknowledged.

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Authors and Affiliations

  1. Faculty of Science, University of Kinshasa, B.P. 190, Kinshasa XI, Democratic Republic of the Congo

    Okuma Emile Kasende

  2. Department of Chemistry and Biochemistry, Utah State University, Logan, UT, 84322-0300, USA

    Vincent de Paul Nzuwah-Nziko & Steve Scheiner

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  1. Okuma Emile Kasende
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  2. Vincent de Paul Nzuwah-Nziko
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  3. Steve Scheiner
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Correspondence to Okuma Emile Kasende or Steve Scheiner.

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Kasende, O.E., Nzuwah-Nziko, V.P. & Scheiner, S. Interactions between temozolomide and quercetin. Struct Chem 27, 1577–1588 (2016). https://doi.org/10.1007/s11224-016-0788-8

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