Generation of the First Structure-Based Pharmacophore Model Containing a Selective “Zinc Binding Group” Feature to Identify Potential Glyoxalase-1 Inhibitors
Abstract
:1. Introduction
2. Results and Discussion
2.1. Structure-Based Pharmacophore Generation
2.2. 2D Similarity Search
2.3. Mapping 2D Similarity Search Compounds over Structure-Based Pharmacophore
2.4. Molecular Docking
3. Experimental
3.1. Preparing Glyoxlase-1 Enzyme
3.2. Creation of Structure-Based Pharmacophore
3.3. Addition of “Zinc Binding Feature” to the Structure-Based Pharmacophore
3.4. 2D similarity Search
3.5. Mapping 2D Similarity Search Compounds over Structure-Based Pharmacophore
3.6. Molecular Docking
4. Conclusions
References
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Sample Availability: Not available. |
Pharmacophore Summary | |||
---|---|---|---|
Pharmacophore | Number of Features | Feature Set | Selectivity Score |
Pharmacophore_01 | 6 | DDDHNN a | 8.5416 |
Pharmacophore_02 | 6 | ADDHNN | 8.0771 |
Pharmacophore_03 | 6 | ADDHNN | 8.0771 |
Pharmacophore_04 | 6 | DDHHNN | 7.9040 |
Pharmacophore_05 | 6 | DDDHNN | 7.9040 |
Pharmacophore_06 | 6 | ADDHNN | 7.7474 |
Pharmacophore_07 | 6 | ADDHNN | 7.6186 |
Pharmacophore_08 | 6 | ADDHNN | 7.6186 |
Pharmacophore_09 | 6 | ADDHNN | 7.5951 |
Pharmacophore_10 | 6 | ADDHNN | 7.5951 |
Name | Structure | Consensus score | ZB group |
---|---|---|---|
Zinc02120846 | 492.4 | 2H-pyran-2-one | |
Zinc05528245 | 486.9 | 4-oxo-4H-chromen-5-olate | |
Zinc13100715 | 485.8 | Sulfonamide | |
Zinc01747330 | 482.6 | Ester | |
Zinc06403375 | 467.2 | 5-oxo-5H-chromen-4-olate | |
Zinc08791976 | 465.9 | Imidazole ring | |
Zinc05732763 | 463.9 | 3,4-dihydroxy-7H-chromen-7-one | |
Zinc00044208 | 463.3 | Carboxylic acid | |
Zinc01863036 | 463.1 | Amide |
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Al-Balas, Q.; Hassan, M.; Al-Oudat, B.; Alzoubi, H.; Mhaidat, N.; Almaaytah, A. Generation of the First Structure-Based Pharmacophore Model Containing a Selective “Zinc Binding Group” Feature to Identify Potential Glyoxalase-1 Inhibitors. Molecules 2012, 17, 13740-13758. https://doi.org/10.3390/molecules171213740
Al-Balas Q, Hassan M, Al-Oudat B, Alzoubi H, Mhaidat N, Almaaytah A. Generation of the First Structure-Based Pharmacophore Model Containing a Selective “Zinc Binding Group” Feature to Identify Potential Glyoxalase-1 Inhibitors. Molecules. 2012; 17(12):13740-13758. https://doi.org/10.3390/molecules171213740
Chicago/Turabian StyleAl-Balas, Qosay, Mohammad Hassan, Buthina Al-Oudat, Hassan Alzoubi, Nizar Mhaidat, and Ammar Almaaytah. 2012. "Generation of the First Structure-Based Pharmacophore Model Containing a Selective “Zinc Binding Group” Feature to Identify Potential Glyoxalase-1 Inhibitors" Molecules 17, no. 12: 13740-13758. https://doi.org/10.3390/molecules171213740