Computational screening and molecular docking of compounds from Traditional Chinese Medicine (TCM) by targeting DNA topoisomerase I to design potential anticancer drugs

Mst. Sharmin Sultana Shimu

doi:10.1371/journal.pone.0310364

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Open Access

Peer-reviewed

Research Article

Computational screening and molecular docking of compounds from Traditional Chinese Medicine (TCM) by targeting DNA topoisomerase I to design potential anticancer drugs

Mst. Sharmin Sultana Shimu

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: Sharminshimu120@gmail.com

Affiliation Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, Bangladesh

https://orcid.org/0000-0003-4179-0507

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Computational screening and molecular docking of compounds from Traditional Chinese Medicine (TCM) by targeting DNA topoisomerase I to design potential anticancer drugs

Mst. Sharmin Sultana Shimu

Published: September 12, 2024
https://doi.org/10.1371/journal.pone.0310364

About the Authors

Mst. Sharmin Sultana Shimu

Roles Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: Sharminshimu120@gmail.com

Affiliation Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi, Bangladesh

https://orcid.org/0000-0003-4179-0507

Competing Interests

The authors have declared that no competing interests exist.

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Drug screening
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Hydrogen bonding
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Traditional Chinese medicine
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Drug interactions
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Drug research and development
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Free energy
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Hydrogen
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Toxicity
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