Patnaik, S.K., Ayyamperumal, S., Jade, D. et al. (7 more authors) (2023) Virtual high throughput screening of natural peptides against ErbB1 and ErbB2 to identify potential inhibitors for cancer chemotherapy. Journal of Biomolecular Structure and Dynamics. ISSN 0739-1102
Abstract
Human epidermal growth factor receptors (EGFR), namely ErbB1/HER1, ErbB2/HER2/neu, ErbB3/HER3, and ErbB4/HER4, the trans-membrane family of tyrosine kinase receptors, are overexpressed in many types of cancers. These receptors play an important role in cell proliferation, differentiation, invasion, metastasis and angiogenesis including unregulated activation of cancer cells. Overexpression of ErbB1 and ErbB2 that occurs in several types of cancers is associated with poor prognosis leading to resistance to ErbB1-directed therapies. In this connection, promising strategy to overcome the disadvantages of the existing chemotherapeutic drugs is the use of short peptides as anticancer agents. In the present study, we have performed virtual high throughput screening of natural peptides against ErbB1 and ErbB2 to identify potential dual inhibitors and identified five inhibitors based on their binding affinities, ADMET analysis, MD simulation studies and calculation of free energy of binding. These natural peptides could be further exploited for developing drugs for treating cancer.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2023 Informa UK Limited, trading as Taylor & Francis Group. This is an author produced version of an article published in the Journal of Biomolecular Structure and Dynamics. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Drug discovery; anticancer peptides; dual targeting; vHTS; ADME TOPKAT; MM-PBSA; peptide therapeutics |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Biological Sciences (Leeds) > School of Molecular and Cellular Biology (Leeds) > Cardiovascular Science (Leeds) The University of Leeds > Faculty of Biological Sciences (Leeds) > School of Biomedical Sciences (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 25 Aug 2023 11:10 |
Last Modified: | 30 Jun 2024 00:13 |
Published Version: | https://www.tandfonline.com/doi/full/10.1080/07391... |
Status: | Published online |
Publisher: | Taylor & Francis |
Identification Number: | 10.1080/07391102.2023.2226744 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:202272 |
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