A ligand-centric approach to identify potential drugs for repurposing: Case study with aurora kinase inhibitors

Chakraborti, S and Chakravarthi, P and Srinivasan, N (2020) A ligand-centric approach to identify potential drugs for repurposing: Case study with aurora kinase inhibitors. [Book Chapter]

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Abstract

The human genome encodes more than 500 protein kinases that regulate numerous crucial cell-signaling pathways, and their dysregulation triggers many diseases including cancer. The Aurora kinases constitutes one of the subfamilies of kinases that are attractive drug targets in anticancer therapy as they play pivotal roles in cell division. Although there are a handful of known Aurora kinase inhibitors, yet there are no approved drugs targeted against these kinases. In this study, we have identified potential Aurora kinase inhibitors from among the repertoire of Food and Drug Administration-approved drugs. We largely adopted a ligand-centric approach that uses the information on shape and chemical features of known inhibitors of Aurora kinases as filter to screen for new molecules possessing similar shape and chemical features. Our analysis identified several approved molecules currently used in diverse therapeutic areas (antivirals, antiinflammatory, anticonvulsant, antiulcer drugs, etc.), which could be probed further to repurpose against Aurora kinases for the treatment of cancer. © 2020 Elsevier Inc. All rights reserved.

Item Type:	Book Chapter
Publication:	Drug Repurposing in Cancer Therapy: Approaches and Applications
Publisher:	Elsevier
Additional Information:	The copyright for this article belongs to Elsevier.
Keywords:	Anticancer agents; Aurora kinases; Drug repurposing; Ligand-based drug discovery; Molecular docking; Shape similarity-based screening
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	07 Feb 2023 04:19
Last Modified:	14 Mar 2023 10:23
URI:	https://eprints.iisc.ac.in/id/eprint/79975

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