In Silico Analyses of a Promising Drug Candidate for the Treatment of Amyotrophic Lateral Sclerosis Targeting Superoxide Dismutase I Protein
Amyotrophic lateral sclerosis (ALS) is the most prevalent motor neuron disorder in adults, which is associated with a highly disabling condition. To date, ALS remains incurable, and the only drugs approved by the FDA for its treatment confer a limited survival benefit. Recently, SOD1 binding ligand...
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Published in | Pharmaceutics Vol. 15; no. 4; p. 1095 |
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Language | English |
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Abstract | Amyotrophic lateral sclerosis (ALS) is the most prevalent motor neuron disorder in adults, which is associated with a highly disabling condition. To date, ALS remains incurable, and the only drugs approved by the FDA for its treatment confer a limited survival benefit. Recently, SOD1 binding ligand 1 (SBL-1) was shown to inhibit in vitro the oxidation of a critical residue for SOD1 aggregation, which is a central event in ALS-related neurodegeneration. In this work, we investigated the interactions between SOD1 wild-type and its most frequent variants, i.e., A4V (NP_000445.1:p.Ala5Val) and D90A (NP_000445.1:p.Asp91Val), with SBL-1 using molecular dynamics (MD) simulations. The pharmacokinetics and toxicological profile of SBL-1 were also characterized in silico. The MD results suggest that the complex SOD1-SBL-1 remains relatively stable and interacts within a close distance during the simulations. This analysis also suggests that the mechanism of action proposed by SBL-1 and its binding affinity to SOD1 may be preserved upon mutations A4V and D90A. The pharmacokinetics and toxicological assessments suggest that SBL-1 has drug-likeness characteristics with low toxicity. Our findings, therefore, suggested that SBL-1 may be a promising strategy to treat ALS based on an unprecedented mechanism, including for patients with these frequent mutations. |
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AbstractList | Amyotrophic lateral sclerosis (ALS) is the most prevalent motor neuron disorder in adults, which is associated with a highly disabling condition. To date, ALS remains incurable, and the only drugs approved by the FDA for its treatment confer a limited survival benefit. Recently, SOD1 binding ligand 1 (SBL-1) was shown to inhibit in vitro the oxidation of a critical residue for SOD1 aggregation, which is a central event in ALS-related neurodegeneration. In this work, we investigated the interactions between SOD1 wild-type and its most frequent variants, i.e., A4V (NP_000445.1:p.Ala5Val) and D90A (NP_000445.1:p.Asp91Val), with SBL-1 using molecular dynamics (MD) simulations. The pharmacokinetics and toxicological profile of SBL-1 were also characterized in silico. The MD results suggest that the complex SOD1-SBL-1 remains relatively stable and interacts within a close distance during the simulations. This analysis also suggests that the mechanism of action proposed by SBL-1 and its binding affinity to SOD1 may be preserved upon mutations A4V and D90A. The pharmacokinetics and toxicological assessments suggest that SBL-1 has drug-likeness characteristics with low toxicity. Our findings, therefore, suggested that SBL-1 may be a promising strategy to treat ALS based on an unprecedented mechanism, including for patients with these frequent mutations. |
Audience | Academic |
Author | Pereira, Gabriel Rodrigues Coutinho de Mesquita, Joelma Freire Abrahim-Vieira, Bárbara de Azevedo |
AuthorAffiliation | 2 Molecular Modeling and QSAR Laboratory, Federal University of Rio de Janeiro—UFRJ, Rio de Janeiro 21941-590, Brazil 1 Bioinformatics and Computational Biology Laboratory, Federal University of the State of Rio de Janeiro—UNIRIO, Rio de Janeiro 22290-250, Brazil |
AuthorAffiliation_xml | – name: 2 Molecular Modeling and QSAR Laboratory, Federal University of Rio de Janeiro—UFRJ, Rio de Janeiro 21941-590, Brazil – name: 1 Bioinformatics and Computational Biology Laboratory, Federal University of the State of Rio de Janeiro—UNIRIO, Rio de Janeiro 22290-250, Brazil |
Author_xml | – sequence: 1 givenname: Gabriel Rodrigues Coutinho surname: Pereira fullname: Pereira, Gabriel Rodrigues Coutinho organization: Bioinformatics and Computational Biology Laboratory, Federal University of the State of Rio de Janeiro-UNIRIO, Rio de Janeiro 22290-250, Brazil – sequence: 2 givenname: Bárbara de Azevedo surname: Abrahim-Vieira fullname: Abrahim-Vieira, Bárbara de Azevedo organization: Molecular Modeling and QSAR Laboratory, Federal University of Rio de Janeiro-UFRJ, Rio de Janeiro 21941-590, Brazil – sequence: 3 givenname: Joelma Freire surname: de Mesquita fullname: de Mesquita, Joelma Freire organization: Bioinformatics and Computational Biology Laboratory, Federal University of the State of Rio de Janeiro-UNIRIO, Rio de Janeiro 22290-250, Brazil |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/37111580$$D View this record in MEDLINE/PubMed |
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Keywords | ADMET prediction in silico molecular dynamics amyotrophic lateral sclerosis |
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Snippet | Amyotrophic lateral sclerosis (ALS) is the most prevalent motor neuron disorder in adults, which is associated with a highly disabling condition. To date, ALS... |
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SubjectTerms | ADMET prediction Amyotrophic lateral sclerosis Chemical bonds Drug therapy Health aspects Hydrogen bonds in silico Ligands Ligands (Biochemistry) molecular dynamics Mutation Oxidation Pharmacokinetics Proteins Simulation Software Superoxide dismutase Testing Toxicity |
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Title | In Silico Analyses of a Promising Drug Candidate for the Treatment of Amyotrophic Lateral Sclerosis Targeting Superoxide Dismutase I Protein |
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