Insights into antibacterial design: Computational modeling of eugenol derivatives targeting DNA gyrase Article Swipe
Heba S. Elsewedy
,
Sultan Alshehri
,
Adeola Tawakalitu Kola-Mustapha
,
Shaymaa M. Genedy
,
Khuzama M. Siddiq
,
Bushra Y. Asiri
,
Rehab A. Alshammari
,
Heba Mohammed Refat M. Selim
,
Oluwakorede Joshua Adedeji
,
George Oche Ambrose
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1016/j.heliyon.2024.e39394
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1016/j.heliyon.2024.e39394
The rise of antibiotic resistance underscores the urgent need for novel antibacterial agents. DNA gyrase, an essential enzyme involved in bacterial DNA replication, is a promising target for antibacterial therapy. Computational approaches offer a cost-effective means to design and screen potential inhibitors, such as eugenol derivatives. This study aims to computationally design eugenol derivatives as potential antibacterial agents targeting DNA gyrase, assess their binding affinities, evaluate physicochemical properties, and toxicity, and select lead compounds for further investigation. Molecular docking simulations were conducted to investigate the binding affinities of eugenol derivatives and controls to DNA gyrase. Physicochemical properties and toxicity assessments of eugenol were evaluated. Lead compounds were selected based on drug likeness, toxicity, and binding affinity. Molecular docking studies revealed varying binding affinities of eugenol derivatives to DNA gyrase, with lead compounds exhibiting superior affinity compared to eugenol. Physicochemical properties indicated moderate lipophilicity and low aqueous solubility for eugenol. Toxicity assessment revealed mutagenicity and tumorigenicity. De novo compound synthesis generated 244 novel compounds, with 44 selected based on drug-likeness, toxicity, and binding affinity as lead candidates. These findings provide valuable insights for the development of novel antibacterial agents targeting DNA gyrase, with implications for combating antibiotic resistance.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.heliyon.2024.e39394
- OA Status
- gold
- Cited By
- 2
- References
- 40
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4403566522
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4403566522Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1016/j.heliyon.2024.e39394Digital Object Identifier
- Title
-
Insights into antibacterial design: Computational modeling of eugenol derivatives targeting DNA gyraseWork title
- Type
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articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-10-01Full publication date if available
- Authors
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Heba S. Elsewedy, Sultan Alshehri, Adeola Tawakalitu Kola-Mustapha, Shaymaa M. Genedy, Khuzama M. Siddiq, Bushra Y. Asiri, Rehab A. Alshammari, Heba Mohammed Refat M. Selim, Oluwakorede Joshua Adedeji, George Oche AmbroseList of authors in order
- Landing page
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https://doi.org/10.1016/j.heliyon.2024.e39394Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1016/j.heliyon.2024.e39394Direct OA link when available
- Concepts
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DNA gyrase, Eugenol, DNA, Computational biology, Combinatorial chemistry, Chemistry, Nanotechnology, Biochemical engineering, Computer science, Engineering, Biology, Materials science, Escherichia coli, Biochemistry, Organic chemistry, GeneTop concepts (fields/topics) attached by OpenAlex
- Cited by
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2Total citation count in OpenAlex
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2025: 2Per-year citation counts (last 5 years)
- References (count)
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40Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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