Combined 3D-QSAR Modeling and Molecular Docking Study on metronidazole-triazole-styryl hybrids as antiamoebic activity
| Dublin Core | PKP Metadata Items | Metadata for this Document | |
| 1. | Title | Title of document | Combined 3D-QSAR Modeling and Molecular Docking Study on metronidazole-triazole-styryl hybrids as antiamoebic activity |
| 2. | Creator | Author's name, affiliation, country | A. Khaldan, K. El khatabi , R. El-mernissi, A. Sbai, M. Bouachrine , T. Lakhlifi; Moulay Ismail University, Faculty of Science, Meknes, Morocco; Morocco |
| 3. | Subject | Discipline(s) | |
| 3. | Subject | Keyword(s) | 3D-QSAR; CoMFA; CoMSIA; Molecular docking; Antiamoebic; Entamoeba histolytica; metronidazole; triazole |
| 4. | Description | Abstract | A series of twenty-two metronidazole-triazole-styryl hybrids as antiamoebic agents were studied based on the combination of 3D-QSAR and surflex-docking. The CoMFA and CoMSIA models were carried out using eighteen compounds in the training set and four compounds in the test set gives Q2 values of 0.684 and 0.664 respectively, and R2 values of 0.882 and 0.894 respectively. The adapted alignment method with the suitable parameters resulted in reliable models. Based on contour maps produced by the CoMFA and CoMSIA, we suggested new compounds with high predicted activities, Surflex-docking revealed the important interactions between the ligand and receptor. Therefore, it confirmed the stability of predicted molecules in the receptor with PDB: 4CCQ. |
| 5. | Publisher | Organizing agency, location | |
| 6. | Contributor | Sponsor(s) | |
| 7. | Date | (YYYY-MM-DD) | 12-03-2020 |
| 8. | Type | Status & genre | Peer-reviewed Article |
| 8. | Type | Type | |
| 9. | Format | File format | |
| 10. | Identifier | Uniform Resource Identifier | https://revues.imist.ma/index.php/morjchem/article/view/19099 |
| 10. | Identifier | Digital Object Identifier (DOI) | https://doi.org/10.48317/IMIST.PRSM/morjchem-v8i2.19099 |
| 11. | Source | Title; vol., no. (year) | Moroccan Journal of Chemistry; Vol 8, No 2 (2020) |
| 12. | Language | English=en | en |
| 13. | Relation | Supp. Files |
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| 14. | Coverage | Geo-spatial location, chronological period, research sample (gender, age, etc.) | |
| 15. | Rights | Copyright and permissions |
Copyright (c) 2020 Moroccan Journal of Chemistry |