Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1)
In this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-<i>L</i>-tryptophanate derivatives, which can be potential inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization of a group of 36 co...
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| Format: | Article |
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MDPI AG
2023-01-01
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| Online Access: | https://www.mdpi.com/2624-781X/4/1/6 |
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| author | Diego Quiroga |
| author_facet | Diego Quiroga |
| author_sort | Diego Quiroga |
| collection | DOAJ |
| description | In this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-<i>L</i>-tryptophanate derivatives, which can be potential inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization of a group of 36 compounds was performed employing DFT-B3LYP calculations at the level 6-311G(d,p). Then, molecular docking calculations were performed using Autodock tools software, employing the Lamarckian genetic algorithm (LGA). Four parameters (binding, intermolecular and Van Der Waals hydrogen bonding desolvation energies, and HOMO-LUMO gap) were used to evaluate the potential as 11β-HSD1 inhibitors, which nominate <i>L</i>-tryptophan derivatives as the most promissory molecules. Finally, these molecules were obtained starting from the amino acid and pyruvic acid in a convergent methodology with moderate to low yields. |
| first_indexed | 2024-03-11T05:58:08Z |
| format | Article |
| id | doaj.art-47a0759a145840509d3686bdff50ce69 |
| institution | Directory Open Access Journal |
| issn | 2624-781X |
| language | English |
| last_indexed | 2024-03-11T05:58:08Z |
| publishDate | 2023-01-01 |
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| record_format | Article |
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| spelling | doaj.art-47a0759a145840509d3686bdff50ce692023-11-17T13:35:24ZengMDPI AGReactions2624-781X2023-01-014110811610.3390/reactions4010006Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1)Diego Quiroga0Bioorganic Chemistry Laboratory, Facultad de Ciencias Básicas y Aplicadas, Universidad Militar Nueva Granada, Campus Nueva Granada, Cajicá 250247, ColombiaIn this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-<i>L</i>-tryptophanate derivatives, which can be potential inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization of a group of 36 compounds was performed employing DFT-B3LYP calculations at the level 6-311G(d,p). Then, molecular docking calculations were performed using Autodock tools software, employing the Lamarckian genetic algorithm (LGA). Four parameters (binding, intermolecular and Van Der Waals hydrogen bonding desolvation energies, and HOMO-LUMO gap) were used to evaluate the potential as 11β-HSD1 inhibitors, which nominate <i>L</i>-tryptophan derivatives as the most promissory molecules. Finally, these molecules were obtained starting from the amino acid and pyruvic acid in a convergent methodology with moderate to low yields.https://www.mdpi.com/2624-781X/4/1/611β-hydroxysteroid dehydrogenase type 1amino acids<i>L</i>-tryptophanhydroxypropanamideamide |
| spellingShingle | Diego Quiroga Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1) Reactions 11β-hydroxysteroid dehydrogenase type 1 amino acids <i>L</i>-tryptophan hydroxypropanamide amide |
| title | Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1) |
| title_full | Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1) |
| title_fullStr | Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1) |
| title_full_unstemmed | Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1) |
| title_short | Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-<i>L</i>-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1) |
| title_sort | employing molecular docking calculations for the design of alkyl 2 alcoxy 2 hydroxypropanoyl i l i tryptophanate derivatives as potential inhibitors of 11β hydroxysteroid dehydrogenase type 1 11β hsd1 |
| topic | 11β-hydroxysteroid dehydrogenase type 1 amino acids <i>L</i>-tryptophan hydroxypropanamide amide |
| url | https://www.mdpi.com/2624-781X/4/1/6 |
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