ArticleAMB Express2024
Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis.
Article in AMB Express, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Exploring the Anti-Inflammatory Potential of Saudi Propolis Through Phytochemical Characterization, Molecular Docking, and Dynamic Simulation.Pharmaceutics · 2026Article
- Integrative computational approaches, molecular docking, and dynamic simulations reveal the antimycobacterial activity of fisetin as a potential inhibitor of Mycobacterium tuberculosis.Journal of computer-aided molecular design · 2026Article
- Article
- Chrysin and Luteolin from Moroccan Propolis to Prevent Aggressive Periodontitis Caused byPharmaceuticals (Basel, Switzerland) · 2026Article
- In silico identification of bilobetin and ginsenoside as dual CK2 and ULK2 inhibitors targeting triple-negative breast cancer.Scientific reports · 2025Article
- Quercetin Enhances the Antibacterial Activity of Polymyxin E Against MCR-1-Positive Bacteria by Inhibiting the Biological Functions of the Cell Membrane.Animals : an open access journal from MDPI · 2025Article
- Computational identification and evaluation of novel PD-L1 inhibitors for cancer immunotherapy.Scientific reports · 2025Article
- Citronellol silver nanoconjugates as a therapeutic strategy for glioblastoma through computational and experimental evaluation.Scientific reports · 2025Article
- In vitro investigation of Datura innoxia phytocompounds against Mycobacterium tuberculosis H37Ra strain in association with in silico studies.Scientific reports · 2025Article
- Identification and evaluation of pyrimidine based CDK6 inhibitors against glioblastoma using integrated computational approaches.Scientific reports · 2025Article
- A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa.Scientific reports · 2025Article
- Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights.PloS one · 2025Article
- Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections.PloS one · 2025Article
- Effectiveness of Local Use of Green Propolis-Loaded Lipid Nanoparticles as Adjuvant Therapy to Scaling and Root Planing in the Management of Periodontitis in Rats Treated with Zoledronate.International journal of molecular sciences · 2024Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The issue of antibiotic resistance in pathogenic microbes is a global concern. This study was aimed to explore in silico and in vitro analysis of the antibacterial efficacy of different natural ligands against bacterial activity. The ligands included in the study were Propolis Neoflavanoide 1, Carvacrol, Cinnamaldehyde, Thymol, p-benzoquinone, and Ciprofloxacin (standard drug S*). The outcomes of molecular docking revealed that Propolis Neoflavaniode-1 showed a highly significant binding energy of - 7.1 and - 7.2 kcal/mol for the two gram-positive bacteria, as compared to the gram-negative bacteria. All ligands demonstrated acute toxicity (oral, dermal), except for Propolis Neoflavanoide 1 and S* drugs, with a confidence score range of 50-60%. Using a molecular dynamic simulation approach, we investigated Propolis Neoflavaniode-1's potential for therapeutic use in more detail. An MD simulation lasting 100 ns was performed using the Desmond Simulation software to examine the conformational stability and steady state of Propolis Neoflavaniode-1 in protein molecule complexes. Additionally, in vitro studies confirmed the antimicrobial activity of Propolis Neoflavaniode 1 by increasing the zone of inhibition against Gram-positive bacteria, p < 0.005 as compared to gram-negative bacteria. This study revealed the promising antibacterial efficacy of Propolis Neoflavaniode 1, demonstrated through robust in silico analyses, minimal toxicity, and confirmed in vitro antimicrobial activity, suggesting its potential as a viable alternative to combat antibiotic resistance.
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