Aflatoxin B1–Formamidopyrimidine DNA Adducts: Relationships between Structures, Free Energies, and Melting Temperatures
Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Technology, University of Maribor, Smetanova Ulica 17, 2000 Maribor, Slovenia
Laboratory for Molecular Modeling, Theory Department, National Institute of Chemistry, Hajdrihova 19, 1001 Ljubljana, Slovenia
Author to whom correspondence should be addressed.
Received: 5 December 2018 / Revised: 21 December 2018 / Accepted: 26 December 2018 / Published: 2 January 2019
Thermal stabilities of DNA duplexes containing Gua (g
), α- (a
) or β-anomer of formamidopyrimidine-N7-9-hydroxy-aflatoxin B1
) differ markedly (Tm
), but the underlying molecular origin of this experimentally observed phenomenon is yet to be identified and determined. Here, by employing explicit-solvent molecular dynamics simulations coupled with free-energy calculations using a combined linear-interaction-energy/linear-response-approximation approach, we explain the quantitative differences in T
in terms of three structural features (bulkiness, order, and compactness) and three energetical contributions (non-polar, electrostatic, and preorganized-electrostatic), and thus advance the current understanding of the relationships between structures, free energies, and thermal stabilities of DNA double helices.
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Klvana, M.; Bren, U. Aflatoxin B1–Formamidopyrimidine DNA Adducts: Relationships between Structures, Free Energies, and Melting Temperatures. Molecules 2019, 24, 150.
Klvana M, Bren U. Aflatoxin B1–Formamidopyrimidine DNA Adducts: Relationships between Structures, Free Energies, and Melting Temperatures. Molecules. 2019; 24(1):150.
Klvana, Martin; Bren, Urban. 2019. "Aflatoxin B1–Formamidopyrimidine DNA Adducts: Relationships between Structures, Free Energies, and Melting Temperatures." Molecules 24, no. 1: 150.
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