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Toxicity of anthraquinone derivatives in relation to non-linear optical properties and electron correlation.

Toxicity of anthraquinone derivatives in relation to non-linear optical properties and electron correlation.

Authors :
Gupta PO
Patil PS
Sekar N
Source :
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Dec 16, pp. 1-12. Date of Electronic Publication: 2024 Dec 16.
Publication Year :
2024
Publisher :
Ahead of Print

Abstract

1,4-Dialkylamino -5,8-dihydroxy anthraquinones are investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) for their growth inhibitory potential. The frontier molecular orbital shows that the electron density is located at the anthraquinone core and at the substituents NH and OH in both HOMO as well as in LUMO. The chemical potential and electrophilicity index showed a direct relation, while hardness and hyperhardness had an inverse association with an energy gap. The results of the molecular docking analysis revealed that the anthraquinone molecules have a high affinity for the primary targets of the DNA topoisomerase IIα enzyme. The docking results showed good binding ability with extremely energetically stable scores ranging from -8.9 to -7.6 kcal/mol. Electron correlation descriptors showed a direct link with NLO properties and toxicity.

Details

Language :
English
ISSN :
1538-0254
Database :
MEDLINE
Journal :
Journal of biomolecular structure & dynamics
Publication Type :
Academic Journal
Accession number :
39681386
Full Text :
https://doi.org/10.1080/07391102.2024.2439582