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Drug Repurposing: Emerging Approaches to Drug Discovery
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Drug Repurposing: Emerging Approaches to Drug Discovery

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".

Deadline for manuscript submissions: 20 May 2024 | Viewed by 5132

Special Issue Editor

Dr. Sona Vasudevan

E-Mail Website
Guest Editor
Department of Biochemistry, Molecular and Cellular Biology, Georgetown University Medical Center, Washington, DC 20057, USA
Interests: protein structures; protein-ligand interactions; drug-repurposing; systems medicine; network medicine; bioinformatics; data science

Special Issue Information

Dear Colleagues,

Drug purposing, a methodology for identifying new therapeutic uses for existing drugs, has proven to be a highly efficient and effective strategy, saving time and cost as opposed to the lengthy, expensive road of traditional drug discovery. Over the last few decades, drug repurposing has helped mitigate failures in drug discovery. For example, the drug Sunitinib approved for use in kidney cancer was successful in treating a rare form of leukemia, opening wider avenues for the role of drug repurposing. The COVID-19 pandemic has further rekindled the development of new indications for old drugs by embracing drug repurposing through the lens of a systems and network medicine approach. This approach involves looking at perturbations of a drug to a network of genes rather than a drug  docked to a single protein. In addition, artificial intelligence and machine learning approaches are playing a pivotal role in accelerating drug discovery by identifying repurposed leads based on big data sources. The focus of this Special Issue is to feature articles that apply drug repurposing to unravel new breakthroughs in drug discovery.

Dr. Sona Vasudevan
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • repurposed drugs
  • network medicine
  • systems medicine
  • drug design
  • therapeutic strategies
  • drug repurposing in the era of artificial intelligence
  • drug repositioning
  • machine learning

Published Papers (3 papers)

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Research

28 pages, 6252 KiB  
Article
Frentizole, a Nontoxic Immunosuppressive Drug, and Its Analogs Display Antitumor Activity via Tubulin Inhibition
by Sergio Ramos, Alba Vicente-Blázquez, Marta López-Rubio, Laura Gallego-Yerga, Raquel Álvarez and Rafael Peláez
Int. J. Mol. Sci. 2023, 24(24), 17474; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms242417474 - 14 Dec 2023
Viewed by 958
Abstract
Antimitotic agents are one of the more successful types of anticancer drugs, but they suffer from toxicity and resistance. The application of approved drugs to new indications (i.e., drug repurposing) is a promising strategy for the development of new drugs. It relies on [...] Read more.
Antimitotic agents are one of the more successful types of anticancer drugs, but they suffer from toxicity and resistance. The application of approved drugs to new indications (i.e., drug repurposing) is a promising strategy for the development of new drugs. It relies on finding pattern similarities: drug effects to other drugs or conditions, similar toxicities, or structural similarity. Here, we recursively searched a database of approved drugs for structural similarity to several antimitotic agents binding to a specific site of tubulin, with the expectation of finding structures that could fit in it. These searches repeatedly retrieved frentizole, an approved nontoxic anti-inflammatory drug, thus indicating that it might behave as an antimitotic drug devoid of the undesired toxic effects. We also show that the usual repurposing approach to searching for targets of frentizole failed in most cases to find such a relationship. We synthesized frentizole and a series of analogs to assay them as antimitotic agents and found antiproliferative activity against HeLa tumor cells, inhibition of microtubule formation within cells, and arrest at the G2/M phases of the cell cycle, phenotypes that agree with binding to tubulin as the mechanism of action. The docking studies suggest binding at the colchicine site in different modes. These results support the repurposing of frentizole for cancer treatment, especially for glioblastoma. Full article
(This article belongs to the Special Issue Drug Repurposing: Emerging Approaches to Drug Discovery)
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18 pages, 5439 KiB  
Article
Identification of CDK1, PBK, and CHEK1 as an Oncogenic Signature in Glioblastoma: A Bioinformatics Approach to Repurpose Dapagliflozin as a Therapeutic Agent
by Harold A. Chinyama, Li Wei, Ntlotlang Mokgautsi, Bashir Lawal, Alexander T. H. Wu and Hsu-Shan Huang
Int. J. Mol. Sci. 2023, 24(22), 16396; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms242216396 - 16 Nov 2023
Cited by 2 | Viewed by 1366
Abstract
Glioblastoma multiforme (GBM) is the most aggressive and lethal primary brain tumor whose median survival is less than 15 months. The current treatment regimen comprising surgical resectioning, chemotherapy with Temozolomide (TMZ), and adjuvant radiotherapy does not achieve total patient cure. Stem cells’ presence [...] Read more.
Glioblastoma multiforme (GBM) is the most aggressive and lethal primary brain tumor whose median survival is less than 15 months. The current treatment regimen comprising surgical resectioning, chemotherapy with Temozolomide (TMZ), and adjuvant radiotherapy does not achieve total patient cure. Stem cells’ presence and GBM tumor heterogeneity increase their resistance to TMZ, hence the poor overall survival of patients. A dysregulated cell cycle in glioblastoma enhances the rapid progression of GBM by evading senescence or apoptosis through an over-expression of cyclin-dependent kinases and other protein kinases that are the cell cycle’s main regulatory proteins. Herein, we identified and validated the biomarker and predictive properties of a chemoradio-resistant oncogenic signature in GBM comprising CDK1, PBK, and CHEK1 through our comprehensive in silico analysis. We found that CDK1/PBK/CHEK1 overexpression drives the cell cycle, subsequently promoting GBM tumor progression. In addition, our Kaplan–Meier survival estimates validated the poor patient survival associated with an overexpression of these genes in GBM. We used in silico molecular docking to analyze and validate our objective to repurpose Dapagliflozin against CDK1/PBK/CHEK1. Our results showed that Dapagliflozin forms putative conventional hydrogen bonds with CDK1, PBK, and CHEK1 and arrests the cell cycle with the lowest energies as Abemaciclib. Full article
(This article belongs to the Special Issue Drug Repurposing: Emerging Approaches to Drug Discovery)
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10 pages, 250 KiB  
Communication
Advancements in Drug Repurposing: Examples in Psychiatric Medications
by Ryo Okuyama
Int. J. Mol. Sci. 2023, 24(13), 11000; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms241311000 - 1 Jul 2023
Cited by 2 | Viewed by 1987
Abstract
Because there are a limited number of animal models for psychiatric diseases that can be extrapolated to humans, drug repurposing has been actively pursued. This study was aimed at uncovering recent trends in drug repurposing approaches and new technologies that can predict efficacy [...] Read more.
Because there are a limited number of animal models for psychiatric diseases that can be extrapolated to humans, drug repurposing has been actively pursued. This study was aimed at uncovering recent trends in drug repurposing approaches and new technologies that can predict efficacy on humans based on animal models used in psychiatric drug development. Psychiatric drugs that were approved by the FDA between 2002 and 2022 were listed, and the method of how the drug repurposing has been applied was analyzed. Drug repurposing has been increasingly applied to recently approved psychiatric drugs. The development concepts of psychiatric drugs that have been developed through drug repurposing over the past 20 years were found to be divided into six categories: new application exploration, reduction of side effects, improvement of symptom control, improvement of medication compliance, enhancement of drug efficacy, and reduction of drug–drug interactions. All repurposed drugs approved before 2016 used either prodrugs or active metabolites, while all drugs approved in 2021 and beyond used fixed-dose combinations with sophisticated ideas. SmartCube®, which uses artificial intelligence to predict human drug efficacy from animal phenotypes, was developed and produced novel drugs that show clinical efficacy. Well-designed drug repurposing approaches and new technologies for predicting human drug efficacy based off of animal models would contribute to novel psychiatric drug development. Full article
(This article belongs to the Special Issue Drug Repurposing: Emerging Approaches to Drug Discovery)
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