In silico screening of drug Bank data base to PDE10: A drug repurposing approach
1 Laboratory of Elucidation and Synthesis in Organic Chemistry, ICUAP, BUAP, Puebla, Pue., Mexico.
2 Laboratory of Cell Biology. CIBIOR-IMSS, Metepec, Pue., México.
3 Chemistry Center, Institute of Sciences, BUAP, Puebla, Pue., Mexico.
Research Article
GSC Biological and Pharmaceutical Sciences, 2023, 24(03), 010–021.
Article DOI: 10.30574/gscbps.2023.24.3.0350
Publication history:
Received on 17 July 2023; revised on 25 August 2023; accepted on 28 August 2023
Abstract:
Drug repurposing has emerged as a promising strategy for expediting drug development by identifying new therapeutic applications for existing drugs. In this study employed in silico screening approach to explore the DrugBank database for potential phosphodiesterase 10 (PDE10) inhibitors with applications in neurological, psychiatric disorders and cancer treatment. PDE10 plays a crucial role in regulating cyclic nucleotide levels in the brain and has been implicated in various diseases, including schizophrenia, Parkinson’s, Huntington’s diseases, and certain types of cancer. Through molecular docking, we evaluated the interactions and energetics of 28 candidate inhibitors with PDE10. Notably, 17 candidates met all selection criteria, presenting excellent potential for further investigation. The theoretical inhibitors demonstrated favorable ADMETx properties, and their adverse effects were comparable or lower than controls. These findings indicate the viability of repurposing existing drugs, such as Nebivolol, Fluvastatin, Pioglitazone and others, for PDE10 inhibition in diverse pathologies. Validation of these candidates in preclinical studies may open new avenues for drug development and clinical applications, addressing unmet medical needs in various disorders and cancer treatment.
Keywords:
PDE10; DrugBank; Drug repurposing; Molecular docking; ADMETx
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Copyright © 2023 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0
