Aflatoxin B₁⁻Formamidopyrimidine DNA Adducts: Relationships Between Structures, Free Energies, and Melting Temperatures

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2019 Jan 6

PMID 30609733

Citations 15

Authors

Martin Klvana

Urban Bren

Affiliations

Soon will be listed here.

Abstract

Thermal stabilities of DNA duplexes containing Gua (), α- () or β-anomer of formamidopyrimidine-N7-9-hydroxy-aflatoxin B₁ () differ markedly (T: a < g < b ), 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 m 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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