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Review

Opportunities and Challenges for In Silico Drug Discovery at Delta Opioid Receptors

1
Department of Medicinal Chemistry and Molecular Pharmacology, Computational Interdisciplinary Graduate Program, Purdue University, West Lafayette, IN 47907, USA
2
Department of Medicinal Chemistry and Molecular Pharmacology, Purdue Institute for Drug Discovery, Purdue Institute for Neuroscience, Purdue University, West Lafayette, IN 47907, USA
3
Septerna Inc., South San Francisco, CA 94080, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Osvaldo Andrade Santos-Filho
Pharmaceuticals 2022, 15(7), 873; https://doi.org/10.3390/ph15070873
Received: 23 June 2022 / Accepted: 13 July 2022 / Published: 15 July 2022
(This article belongs to the Special Issue In Silico Approaches in Drug Design)
The delta opioid receptor is a Gi-protein-coupled receptor (GPCR) with a broad expression pattern both in the central nervous system and the body. The receptor has been investigated as a potential target for a multitude of significant diseases including migraine, alcohol use disorder, ischemia, and neurodegenerative diseases. Despite multiple attempts, delta opioid receptor-selective molecules have not been translated into the clinic. Yet, the therapeutic promise of the delta opioid receptor remains and thus there is a need to identify novel delta opioid receptor ligands to be optimized and selected for clinical trials. Here, we highlight recent developments involving the delta opioid receptor, the closely related mu and kappa opioid receptors, and in the broader area of the GPCR drug discovery research. We focus on the validity and utility of the available delta opioid receptor structures. We also discuss the increased ability to perform ultra-large-scale docking studies on GPCRs, the rise in high-resolution cryo-EM structures, and the increased prevalence of machine learning and artificial intelligence in drug discovery. Overall, we pose that there are multiple opportunities to enable in silico drug discovery at the delta opioid receptor to identify novel delta opioid modulators potentially with unique pharmacological properties, such as biased signaling. View Full-Text
Keywords: mutagenesis; artificial intelligence; computer-aided drug design; molecular dynamic simulation; biased signaling; G protein-coupled receptor mutagenesis; artificial intelligence; computer-aided drug design; molecular dynamic simulation; biased signaling; G protein-coupled receptor
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MDPI and ACS Style

Meqbil, Y.J.; Rijn, R.M.v. Opportunities and Challenges for In Silico Drug Discovery at Delta Opioid Receptors. Pharmaceuticals 2022, 15, 873. https://doi.org/10.3390/ph15070873

AMA Style

Meqbil YJ, Rijn RMv. Opportunities and Challenges for In Silico Drug Discovery at Delta Opioid Receptors. Pharmaceuticals. 2022; 15(7):873. https://doi.org/10.3390/ph15070873

Chicago/Turabian Style

Meqbil, Yazan J., and Richard M. van Rijn. 2022. "Opportunities and Challenges for In Silico Drug Discovery at Delta Opioid Receptors" Pharmaceuticals 15, no. 7: 873. https://doi.org/10.3390/ph15070873

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