ArticleIn silico pharmacology2025
Design and in Silico evaluation of 3',4'-Dimethoxy flavonol as promising SARS-CoV-2 main protease (M
Article in In silico pharmacology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Comparative Genomic Insights into MatE Transporter Diversity and Habitat Adaptation of Archaea.Microorganisms · 2026Article
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5 authors.
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Abstract
Flavonoids possess various biological activities, including the ability to inhibit SARS-CoV-2. This study aimed to synthesize 3',4'-dimethoxyflavonol (F34) and assess its potential as an anti-SARS-CoV-2 agent. F34 was synthesized using the Flynn-Algar-Oyamada reaction, and molecular docking studies were performed using the MOE 2022.02 software, utilizing the SARS-CoV-2 crystal structure (PDB ID: 6M2N) from the RCSB Protein Data Bank. To further investigate the binding stability of F34, pharmacophore analysis and molecular dynamics (MD) simulations were conducted. The synthesis yielded F34 at 75.23% yield, as confirmed by 1 H-NMR, FT-IR, and UV-Vis analyses. Docking results indicated that F34 interacted with key amino acid residues in the SARS-CoV-2 active site, with a binding free energy of -8.42 kcal/mol and an RMSD of 1.03. F34 forms a hydrogen bond with Gly143 and His164, and interacts with the catalytic dyad residues His41 and Cys145, which are crucial for SARS-CoV-2 inhibition. MD simulations further suggested stable hydrogen-bond interactions between F34 and Gly143/His164 at distances below 2.9 Å. These findings suggest that F34 could be a promising SARS-CoV-2 inhibitor. Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-025-00368-8.
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