Structure-based drug repurposing to inhibit the replication-associated essential protein DnaG of Mycobacterium tuberculosis. Article Swipe
Waseem Ali
,
Salma Jamal
,
Rishabh Gangwar
,
Faraz Ahmed
,
Meetu Agarwal
,
Javaid Ahmad Sheikh
,
Sonam Grover
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.21203/rs.3.rs-2407410/v1
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.21203/rs.3.rs-2407410/v1
Background: Mycobacterium tuberculosis (M.tb), the etiological agent of Tuberculosis (TB), is the second leading cause of mortality after COVID-19, with a global death toll of 1.5 million in 2020. The escalating cases of drug-resistant TB are further worsening the current situation and making TB treatment extremely challenging. Thus, it is crucial to look for new anti-TB drugs with novel mechanisms of action and high efficacy. The DnaG of M.tb replication machinery is an essential protein for pathogen survival. Also, its imperative primase activity and lack of structural homology to human proteins, make it a possible target for drug development. Methods: In this presented study, using a computational structure-based drug repurposing approach, Food and drug administration (FDA) approved drugs were virtually screened against M.tb DnaG to identify potential inhibitors. Five drugs viz. Caspofungin, Doxorubicin, Mitoxantrone, Vapreotide, and Zanamivir showed higher molecular docking scores. Further RMSD, RMSF, Rg, SASA, H-bond, and PCA analysis of these drugs and DnaG complexes. Alamar Blue Assay further evaluated the anti-TB activity of these drugs in vitro using H37Ra and H37Rv M.tb strains. Results: The top results for DnaG binding included several FDA-approved drugs, out of which five were selected and subjected to Molecular dynamic simulation and displayed their high binding affinity, stable interaction, more compactness, and reduced atomic motion. The minimum inhibitory concentration of Doxorubicin, Mitoxantrone, and Vapreotide were detected in the range of 0.19-25 µg/ml for both H37Ra, and H37Rv, respectively. Conclusions: Our findings from the study present potential repurposed drug candidates that target DnaG and inhibit M.tb survival. Thorough investigations of these compounds may lead to the discovery of new anti-TB therapeutics.
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Metadata
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.21203/rs.3.rs-2407410/v1
- https://www.researchsquare.com/article/rs-2407410/latest.pdf
- OA Status
- gold
- Cited By
- 1
- References
- 21
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4313608290
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4313608290Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.21203/rs.3.rs-2407410/v1Digital Object Identifier
- Title
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Structure-based drug repurposing to inhibit the replication-associated essential protein DnaG of Mycobacterium tuberculosis.Work title
- Type
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preprintOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-01-06Full publication date if available
- Authors
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Waseem Ali, Salma Jamal, Rishabh Gangwar, Faraz Ahmed, Meetu Agarwal, Javaid Ahmad Sheikh, Sonam GroverList of authors in order
- Landing page
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https://doi.org/10.21203/rs.3.rs-2407410/v1Publisher landing page
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https://www.researchsquare.com/article/rs-2407410/latest.pdfDirect link to full text PDF
- Open access
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://www.researchsquare.com/article/rs-2407410/latest.pdfDirect OA link when available
- Concepts
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DnaG, Mycobacterium tuberculosis, Repurposing, Replication (statistics), Tuberculosis, Drug repositioning, Virology, Medicine, Computational biology, Drug, Pharmacology, Biology, DNA replication, Genetics, DNA, Eukaryotic DNA replication, Pathology, EcologyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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1Total citation count in OpenAlex
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2025: 1Per-year citation counts (last 5 years)
- References (count)
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21Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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