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Copyright (c) 2025 Afaf S Alwabli Afaf S Alwabli
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
The undersigned hereby assign all rights, included but not limited to copyright, for this manuscript to CMB Association upon its submission for consideration to publication on Cellular and Molecular Biology. The rights assigned include, but are not limited to, the sole and exclusive rights to license, sell, subsequently assign, derive, distribute, display and reproduce this manuscript, in whole or in part, in any format, electronic or otherwise, including those in existence at the time this agreement was signed. The authors hereby warrant that they have not granted or assigned, and shall not grant or assign, the aforementioned rights to any other person, firm, organization, or other entity. All rights are automatically restored to authors if this manuscript is not accepted for publication.Electronic structures of isoquercitrin and its pharmacokinetic exploration with Dengue virus 1 NS5 methyl transferase
Corresponding Author(s) : Afaf S Alwabli
Cellular and Molecular Biology,
Vol. 71 No. 2: Issue 2
Abstract
An enzyme called dengue virus (DENV) non-structural protein 5 (NS5) methyltransferase (MTase) aids in the virus's replication by encasing viral RNA. Here, we report on the impact of the dengue virus (DENV) protein NS5 methyltransferase domain (NS5-MTase). This study investigates the structural, electronic, and biological properties of isoquercitrin using Density Functional Theory (DFT). Frontier molecular orbital energies were evaluated to assess the reactivity of the compounds, while molecular electrostatic potential mapping provided insights into charge distribution. In-silico ADME and toxicity analyses were conducted to determine the drug-likeness and safety profiles of the compound. Molecular docking simulations examined the binding interactions between Isoquercitrin and its target protein. To evaluate the potential of Isoquercitrin as a drug candidate, aspects such as absorption, distribution, metabolism, excretion, toxicity (ADMET), drug-likeness, and compound accessibility were analyzed. The ADME and toxicity results revealed promising drug-like properties and low toxicity, underscoring the compound's therapeutic potential.
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