ArticleScientific reports2016
3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 38 papers.
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Who cites it
38 citing papers in PubMed, 110 citations in OpenAlex.
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- Flavonoids interfere with biofilm formation by targeting diguanylate cyclases in multidrug resistant Vibrio cholerae.Scientific reports · 2025Article
- A New Organophosphorus Schiff Base-Titanium(IV) Complex: Synthesis, Structural Insights (XRD/Docking), and Antibacterial Activity.ACS omega · 2025Article
- Antimicrobial activity of new glycoside derivatives of chloroflavones obtained by fungal biotransformation.Scientific reports · 2025Article
- Evaluation of the Bioactive Properties of Essential Oils Associated with Organic Acids Applied in Poultry Nutrition.ACS omega · 2025Article
- Computational identification of PDL1 inhibitors and their cytotoxic effects with silver and gold nanoparticles.Scientific reports · 2024Article
- Light stress elicits soilborne disease suppression mediated by root-secreted flavonoids inHorticulture research · 2024Article
- Antibacterial Activity and Mechanisms of Plant Flavonoids against Gram-Negative Bacteria Based on the Antibacterial Statistical Model.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Synthesis, crystal structure, biological and docking studies of 5-hydroxy-2-{[(2-methylpropyl)iminio]methyl}phenolate.Future medicinal chemistry · 2024Article
- Comparative molecular docking and toxicity between carbon-capped metal oxide nanoparticles and standard drugs in cancer and bacterial infections.BioImpacts : BI · 2024Article
- Mur ligase F as a new target for the flavonoids quercitrin, myricetin, and (-)-epicatechin.Journal of computer-aided molecular design · 2023Article
- Comparative Study of Quercetin and Hyperoside: Antimicrobial Potential towards Food Spoilage Bacteria, Mode of Action and Molecular Docking.Foods (Basel, Switzerland) · 2023Article
- 3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors.Journal of molecular modeling · 2023Article
- Phenolic Compounds in Bacterial Inactivation: A Perspective from Brazil.Antibiotics (Basel, Switzerland) · 2023Review
- Antimicrobial Quantitative Relationship and Mechanism of Plant Flavonoids to Gram-Positive Bacteria.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Article
- Black pepper and tarragon essential oils suppress the lipolytic potential and the type II secretion system of P. psychrophila KM02.Scientific reports · 2022Article
- Virtual screening, optimization and molecular dynamics analyses highlighting a pyrrolo[1,2-a]quinazoline derivative as a potential inhibitor of DNA gyrase B of Mycobacterium tuberculosis.Scientific reports · 2022Article
- Antibacterial Effects of Flavonoids and Their Structure-Activity Relationship Study: A Comparative Interpretation.Molecules (Basel, Switzerland) · 2022Review
- Two Myricetin-Derived Flavonols fromOxidative medicine and cellular longevity · 2022Article
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Flavonoids are potential antibacterial agents. However, key substituents and mechanism for their antibacterial activity have not been fully investigated. The quantitative structure-activity relationship (QSAR) and molecular docking of flavonoids relating to potent anti-Escherichia coli agents were investigated. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were developed by using the pIC50 values of flavonoids. The cross-validated coefficient (q(2)) values for CoMFA (0.743) and for CoMSIA (0.708) were achieved, illustrating high predictive capabilities. Selected descriptors for the CoMFA model were ClogP (logarithm of the octanol/water partition coefficient), steric and electrostatic fields, while, ClogP, electrostatic and hydrogen bond donor fields were used for the CoMSIA model. Molecular docking results confirmed that half of the tested flavonoids inhibited DNA gyrase B (GyrB) by interacting with adenosine-triphosphate (ATP) pocket in a same orientation. Polymethoxyl flavones, flavonoid glycosides, isoflavonoids changed their orientation, resulting in a decrease of inhibitory activity. Moreover, docking results showed that 3-hydroxyl, 5-hydroxyl, 7-hydroxyl and 4-carbonyl groups were found to be crucial active substituents of flavonoids by interacting with key residues of GyrB, which were in agreement with the QSAR study results. These results provide valuable information for structure requirements of flavonoids as antibacterial agents.
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