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An in silico approach to evaluate the bindings of natural flavonoids and RNA�DNA hybrids

Roy, S and Bhattacharya, S (2023) An in silico approach to evaluate the bindings of natural flavonoids and RNA�DNA hybrids. In: Journal of Biomolecular Structure and Dynamics .


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Official URL: https://doi.org/10.1080/07391102.2023.2275184


Flavonoids, low molecular weight polyphenolic compounds, are important natural products that belong to plant secondary metabolites. They have diverse biomedical applications such as antioxidative, anti-inflammatory, enzyme inhibitory, antimutagenic, anticarcinogenic, aromatase inhibitory effects, etc. Some of the flavonoids have been exported for bindings with certain DNA and tRNA structures both experimentally and computationally. RNA�DNA hybrid (RDH) falls into an important category of noncanonical nucleic acid structures that have many important biological functions. We have investigated the interaction of RDH structures with some of the dietary flavonoids with the aid of computational methods such as docking and molecular dynamics simulation. The presence of the � OH group on the ligand and the availability of a proper binding pocket in the macromolecule are the two main factors driving the binding preference. Thus, this computationally guided report explains the binding of the flavonoids with RDH structures to assist the researchers in designing noncanonical nucleic acid-targeted drug molecules. Communicated by Ramaswamy H. Sarma. © 2023 Informa UK Limited, trading as Taylor & Francis Group.

Item Type: Journal Article
Publication: Journal of Biomolecular Structure and Dynamics
Publisher: Taylor and Francis Ltd.
Additional Information: The copyright for this article belongs to Taylor and Francis Ltd.
Department/Centre: Division of Chemical Sciences > Organic Chemistry
Date Deposited: 15 Mar 2024 06:34
Last Modified: 15 Mar 2024 06:34
URI: https://eprints.iisc.ac.in/id/eprint/84352

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