Molecular Modeling-Based Energy Analysis of Dimeric Binding of Ligands to the Minor DNA Groove

V. V. Kostjukov; M. A. Starodub; M. P. Evstigneev

doi:10.1134/S0006350917060100

Molecular Modeling-Based Energy Analysis of Dimeric Binding of Ligands to the Minor DNA Groove

Authors: Kostjukov V.V.¹, Starodub M.A.¹, Evstigneev M.P.¹
Affiliations:
1. Sevastopol State University
Issue: Vol 62, No 6 (2017)
Pages: 876-884
Section: Molecular Biophysics
URL: https://ogarev-online.ru/0006-3509/article/view/152430
DOI: https://doi.org/10.1134/S0006350917060100
ID: 152430

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Abstract

Molecular-modeling methods have been used to perform energy analysis of dimeric complex formation between lexitropsins and double-stranded DNA. Stabilization of dimeric complexes by hydrophobic and van der Waals interactions has been demonstrated. Electrostatic interactions and the contributions of hydrogen bonds and changes in the number of degrees of freedom had a destabilizing influence. The energy of monomeric and dimeric binding has been compared.