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Enrichment of ligands with molecular dockings and subsequent characterization for human alcohol dehydrogenase 3
Department of Medical Biochemistry and Biophysics, Karolinska Institutet, Stockholm, Sweden.ORCID iD: 0000-0001-5257-6261
IFM Bioinformatics, Linköping University, Linköping, Sweden.
Department of Medical Biochemistry and Biophysics, Karolinska Institutet, Stockholm, Sweden.
Department of Medical Biochemistry and Biophysics, Karolinska Institutet, Stockholm, Sweden; Institute of Toxicology and Pharmacology for Natural Scientists, University Medical School Schleswig-Holstein, Kiel, Germany.
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2010 (English)In: Cellular and Molecular Life Sciences (CMLS), ISSN 1420-682X, E-ISSN 1420-9071, Vol. 67, no 17, p. 3005-3015Article in journal (Refereed) Published
Abstract [en]

Alcohol dehydrogenase 3 (ADH3) has been assigned a role in nitric oxide homeostasis due to its function as an S-nitrosoglutathione reductase. As altered S-nitrosoglutathione levels are often associated with disease, compounds that modulate ADH3 activity might be of therapeutic interest. We performed a virtual screening with molecular dockings of more than 40,000 compounds into the active site of human ADH3. A novel knowledge-based scoring method was used to rank compounds, and several compounds that were not known to interact with ADH3 were tested in vitro. Two of these showed substrate activity (9-decen-1-ol and dodecyltetraglycol), where calculated binding scoring energies correlated well with the logarithm of the k (cat)/K (m) values for the substrates. Two compounds showed inhibition capacity (deoxycholic acid and doxorubicin), and with these data three different lines for specific inhibitors for ADH3 are suggested: fatty acids, glutathione analogs, and cholic acids. 

Place, publisher, year, edition, pages
Springer, 2010. Vol. 67, no 17, p. 3005-3015
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Medicinal Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-109903DOI: 10.1007/s00018-010-0370-2ISI: 000280917900011PubMedID: 20405162Scopus ID: 2-s2.0-77956750158OAI: oai:DiVA.org:oru-109903DiVA, id: diva2:1815230
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Karolinska InstituteLinköpings universitetAvailable from: 2023-11-28 Created: 2023-11-28 Last updated: 2023-11-28Bibliographically approved

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Hellgren, Mikko

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