Drug repurposing: a nexus of innovation, science, and potential

Letter Gastroenterology & Hepatology

Global prediction of primary liver cancer incidences and mortality in 2040

Chenxi Li et al.

JOURNAL OF HEPATOLOGY (2023)

Article Multidisciplinary Sciences

Virtual screening and molecular dynamics simulations provide insight into repurposing drugs against SARS-CoV-2 variants Spike protein/ACE2 interface

Davide Pirolli et al.

Summary: After over two years of living with Covid-19 and the rapid mutation of its genome, there is still a need to find proper treatments for the novel coronavirus. A drug repositioning study was conducted using in silico tools to target the Delta Spike protein/ACE2 interface. Virtual screening of approved drugs identified four compounds that showed stable binding modes on Delta Spike RBD and were evaluated for effectiveness against Omicron. Among them, fexofenadine, an antihistamine drug, demonstrated low binding energy, stable complex, and interesting interactions with Delta Spike RBD. The study highlights the potential of computational methodology for rapid screening of variant-specific drugs and provides a tool for investigating properties and mechanisms of selected drugs.

SCIENTIFIC REPORTS (2023)

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Article Multidisciplinary Sciences

An interaction-based drug discovery screen explains known SARS-CoV-2 inhibitors and predicts new compound scaffolds

Philipp Schake et al.

Summary: The COVID-19 pandemic highlights the need for fast and broad drug discovery methods. We used an interaction-based drug repositioning algorithm to identify potential M-pro inhibitors and novel compound scaffolds against SARS-CoV-2. Our results were validated with publicly available data and suggest that we will be better prepared for future pandemics.

SCIENTIFIC REPORTS (2023)

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Article Multidisciplinary Sciences

Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX

M. Hetmann et al.

Summary: This work presents a computational pipeline for drug repurposing and identifying ligands and inhibitors based on cavity point clouds induced by the protein. It successfully identifies compounds with strong inhibition through cavity point cloud comparisons and performs off-target screening using cavity comparisons.

SCIENTIFIC REPORTS (2023)

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Article Multidisciplinary Sciences

Single-cell-led drug repurposing for Alzheimer's disease

Silvia Parolo et al.

Summary: This article presents a single-cell-led systems biology pipeline for identifying drug repurposing candidates for Alzheimer's disease. Through computational analysis, 54 potential drugs targeting MAPK and IGF1R signaling pathways were discovered.

SCIENTIFIC REPORTS (2023)

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Article Multidisciplinary Sciences

KUALA: a machine learning-driven framework for kinase inhibitors repositioning

Giada De Simone et al.

Summary: The family of protein kinases plays a crucial role in various physiological functions and their dysfunction can be targeted for drug discovery in cancer, cardiovascular, and inflammatory diseases. The high similarity of kinase binding sites has a dual role in selectivity and poly-pharmacology, and can also be used for drug repositioning.

SCIENTIFIC REPORTS (2022)

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Review Biotechnology & Applied Microbiology