Structural insights into the anti-cancer activity of quercetin on G-tetrad, mixed G-tetrad, and G-quadruplex DNA using quantum chemical and molecular dynamics simulations

Journal of Biomolecular Structure & Dynamics
S VinnarasiR Shankar

Abstract

Human telomerase referred as 'terminal transferase' is a nucleoprotein enzyme which inhibits the disintegration of telomere length and act as a drug target for the anticancer therapy. The tandem repeating structure of telomere sequence forms the guanine-rich quadruplex structures that stabilize stacked tetrads. In our present work, we have investigated the interaction of quercetin with DNA tetrads using DFT. Geometrical analysis revealed that the influence of quercetin drug induces the structural changes into the DNA tetrads. Among DNA tetrads, the quercetin stacked with GCGC tetrad has the highest interaction energy of -88.08 kcal/mol. The binding mode and the structural stability are verified by the absorption spectroscopy method. The longer wavelength was found at 380 nm and it exhibits bathochromic shift. The findings help us to understand the binding nature of quercetin drug with DNA tetrads and it also inhibits the telomerase activity. Further, the quercetin drug interacted with G-quadruplex DNA by using molecular dynamics (MD) simulation studies for 100 ns simulation at different temperatures and different pH levels (T = 298 K, 320 K and pH = 7.4, 5.4). The structural stability of the quercetin with G-quadruplex structur...Continue Reading

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Citations

Mar 7, 2020·Journal of Biomolecular Structure & Dynamics·Shiwani RanaKalyan Sundar Ghosh
Apr 21, 2020·Journal of Biomolecular Structure & Dynamics·Fahad M AlmutairiRizwan Hasan Khan
Jun 18, 2019·Journal of Biomolecular Structure & Dynamics·Josué CarvalhoCarla Cruz
May 14, 2020·Journal of Biomolecular Structure & Dynamics·Khalid El Asnaoui, Youness Chawki
Aug 20, 2019·Journal of Biomolecular Structure & Dynamics·Ol'ha O Brovarets', Dmytro M Hovorun
Jul 1, 2020·International Journal of Molecular Sciences·Ekaterina ProshkinaAlexey Moskalev
Jun 7, 2019·Journal of Biomolecular Structure & Dynamics·Aparna Bansal, Shrikant Kukreti
Feb 10, 2021·Journal of Molecular Modeling·Muhammad Isa KhanIrum Noor
Jul 3, 2021·Cancers·Victoria Sanchez-MartinJose Antonio Garcia-Salcedo
Jul 25, 2021·International Journal of Molecular Sciences·Adriana VolnáJiří Červeň

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Methods Mentioned

BETA
NMR
X-ray
BSSE

Software Mentioned

YASARA
GCGC
Gaussian
mPW1PW
AMBER
que

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