ArticleScientific reports2018
Investigation of the anti-TB potential of selected propolis constituents using a molecular docking approach.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 42 citations in OpenAlex.
- Molecular Docking and Molecular Dynamics Study of Propolis Compounds of Sulabiroin-A, Sulabiroin-B, and Broussoflavonol F Toward Tuberculosis 3PTY Target Protein.Journal of tropical medicine · 2025Article
- Antitubercular drugs: possible role of natural products acting as antituberculosis medication in overcoming drug resistance and drug-induced hepatotoxicity.Naunyn-Schmiedeberg's archives of pharmacology · 2024Review
- Identification of IspD as a novel target for tuberculosis treatment using compound M6.Frontiers in microbiology · 2024Article
- Nano-Delivery System of Ethanolic Extract of Propolis TargetingNanomaterials (Basel, Switzerland) · 2023Article
- QSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones againstAntibiotics (Basel, Switzerland) · 2022Article
- Article
- Synthesis of Novel Derivatives of 5,6,7,8-Tetrahydroquinazolines Using α-Aminoamidines and In Silico Screening of Their Biological Activity.International journal of molecular sciences · 2022Article
- Molecular Dynamic Simulations and Molecular Docking as a Potential Way for Designed New Inhibitor Drug without Resistance.Tanaffos · 2022Review
- Drug Discovery forInternational journal of molecular sciences · 2021Review
- Molecular Docking Suggests the Targets of Anti-Mycobacterial Natural Products.Molecules (Basel, Switzerland) · 2021Article
- Structure-basedComputational and structural biotechnology journal · 2021Review
- In Silico Characterization of the Binding Modes of Surfactants with Bovine Serum Albumin.Scientific reports · 2019Article
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Authors and funding
4 authors at 4 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Human tuberculosis (TB), caused by Mycobacterium tuberculosis, is the leading bacterial killer disease worldwide and new anti-TB drugs are urgently needed. Natural remedies have long played an important role in medicine and continue to provide some inspiring templates for drug design. Propolis, a substance naturally-produced by bees upon collection of plant resins, is used in folk medicine for its beneficial anti-TB activity. In this study, we used a molecular docking approach to investigate the interactions between selected propolis constituents and four 'druggable' proteins involved in vital physiological functions in M. tuberculosis, namely MtPanK, MtDprE1, MtPknB and MtKasA. The docking score for ligands towards each protein was calculated to estimate the binding free energy, with the best docking score (lowest energy value) indicating the highest predicted ligand/protein affinity. Specific interactions were also explored to understand the nature of intermolecular bonds between the most active ligands and the protein binding site residues. The lignan (+)-sesamin displayed the best docking score towards MtDprE1 (-10.7 kcal/mol) while the prenylated flavonoid isonymphaeol D docked strongly with MtKasA (-9.7 kcal/mol). Both compounds showed docking scores superior to the control inhibitors and represent potentially interesting scaffolds for further in vitro biological evaluation and anti-TB drug design.
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