| URL: | http://www.researchdsf.unict.it/hemeoxdb |
| Full name: | Heme Oxygenase DataBase |
| Description: | Heme Oxygenase DataBase (HemeOxDB) is an online ligand database consisting of the Heme oxygenase inhibitors published so far. The HemeOxDB is based on structural 2D information as well as pharmacological and computed physicochemical properties and experimental procedures, retrieved from the literature. The database contains all the compounds that inhibits both Heme Oxygenase 1 (HO-1) and Heme Oxygenase 2 (HO-2). The Database is freely available online and has a powerful search engine that let the user to build complex queries, sort tabulated results, generate graphs and download customized data for additional screening. |
| Year founded: | 2017 |
| Last update: | |
| Version: | |
| Accessibility: |
Accessible
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| Country/Region: | Italy |
| Data type: | |
| Data object: |
NA
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| Database category: | |
| Major species: |
NA
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| Keywords: |
| University/Institution: | University of Catania |
| Address: | Department of Drug Sciences, University of Catania, , Catania, Italy |
| City: | Catania |
| Province/State: | |
| Country/Region: | Italy |
| Contact name (PI/Team): | Emanuele Amata |
| Contact email (PI/Helpdesk): | eamata@unict.it |
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Heme Oxygenase Database (HemeOxDB) and QSAR Analysis of Isoform 1 Inhibitors. [PMID: 28708269]
Due to increasing interest in the field of heme oxygenases (HOs), we built a ligand database called HemeOxDB that includes the entire set of known HO-1 and HO-2 inhibitors, resulting in more than 400 compounds. The HemeOxDB is available online at http://www.researchdsf.unict.it/hemeoxdb/, and having a robust search engine allows end users to build complex queries, sort tabulated results, and generate color-coded two- and three-dimensional graphs. This database will grow to be a tool for the design of potent and selective HO-1 or HO-2 inhibitors. We were also interested in virtually searching for alternative inhibitors, and, for the first time in the field of HOs, a quantitative structure-activity relationship (QSAR) model was built using half-maximal inhibitory concentration (IC50 ) values of the whole set of known HO-1 inhibitors, taken from the HemeOxDB and employing the Monte Carlo technique. The statistical quality suggested that the model is robust and possesses desirable predictive potential. The screening of US Food and Drug Administration (FDA)-approved drugs, external to our dataset, suggested new predicted inhibitors, opening the way for replacing imidazole groups. The HemeOxDB and the QSAR model reported herein may help in prospectively identifying or repurposing new drugs with optimal structural attributes for HO enzyme inhibition. |