In silico validation of microalgal metabolites against Diabetes mellitus
Aim. Present study aimed to evaluate the efficiency of microalgal metabolites as ligands for anti-diabetic target proteins viz., glucokinase, fructose-1, 6-bisphosphatase, glycogen synthase kinase, cytochrome P450, multi drug resistant protein, and peroxisome proliferator-activated receptor-&gam...
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| Format: | Article |
| Language: | English |
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Endocrinology Research Centre
2017-10-01
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| Series: | Сахарный диабет |
| Subjects: | |
| Online Access: | https://www.dia-endojournals.ru/jour/article/view/8212 |
| _version_ | 1797255147377655808 |
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| author | Gurudeeban Selvaraj Satyavani Kaliamurthi Zeynep Elibol Çakmak Turgay Çakmak |
| author_facet | Gurudeeban Selvaraj Satyavani Kaliamurthi Zeynep Elibol Çakmak Turgay Çakmak |
| author_sort | Gurudeeban Selvaraj |
| collection | DOAJ |
| description | Aim. Present study aimed to evaluate the efficiency of microalgal metabolites as ligands for anti-diabetic target proteins viz., glucokinase, fructose-1, 6-bisphosphatase, glycogen synthase kinase, cytochrome P450, multi drug resistant protein, and peroxisome proliferator-activated receptor-γ(PPARγ) via computational approach. Matherials and methods. Three-dimensional structures of microalgal metabolites were retrieved from PubChem database and were energy minimized. The active site of target protein was predicted through PDB sum. Molecular docking was performed with microalgae metabolites by using Hex 8.0 and DockThor server. Results. Hex docking revealed that the binding interaction of fucoxanthin was higher with fructose 1.6 bis-phosphatase (-298.31), human multidrug resistant protein 1 (-369.67), and PPARγ (-404.18). DockThor docking indicated that zeaxanthin with glucokinase produced higher total energy (111.23 kcal/mol) and interaction energy (-2.99 kcal/mol). Lutein with fructose 1.6 bis phosphatase, human multidrug resistant protein, glycogen synthase kinase, PPARγ and cytochrome p450 produced higher total energy and interaction energy. Conclusion. Further studies will assess the anti-diabetic effect of carotenoids of microalgae especially lutein, zeaxanthin and fucoxanthin. |
| first_indexed | 2024-03-08T15:20:12Z |
| format | Article |
| id | doaj.art-66200f34a4e24aada8925739f64102ab |
| institution | Directory Open Access Journal |
| issn | 2072-0351 2072-0378 |
| language | English |
| last_indexed | 2024-04-24T22:01:14Z |
| publishDate | 2017-10-01 |
| publisher | Endocrinology Research Centre |
| record_format | Article |
| series | Сахарный диабет |
| spelling | doaj.art-66200f34a4e24aada8925739f64102ab2024-03-20T11:48:01ZengEndocrinology Research CentreСахарный диабет2072-03512072-03782017-10-0120430130710.14341/DM82128324In silico validation of microalgal metabolites against Diabetes mellitusGurudeeban Selvaraj0Satyavani Kaliamurthi1Zeynep Elibol Çakmak2Turgay Çakmak3<p>İstanbul Medeniyet Unverity</p><p>İstanbul Medeniyet Unverity</p><p>İstanbul Medeniyet Unverity</p><p>İstanbul Medeniyet Unverity</p>Aim. Present study aimed to evaluate the efficiency of microalgal metabolites as ligands for anti-diabetic target proteins viz., glucokinase, fructose-1, 6-bisphosphatase, glycogen synthase kinase, cytochrome P450, multi drug resistant protein, and peroxisome proliferator-activated receptor-γ(PPARγ) via computational approach. Matherials and methods. Three-dimensional structures of microalgal metabolites were retrieved from PubChem database and were energy minimized. The active site of target protein was predicted through PDB sum. Molecular docking was performed with microalgae metabolites by using Hex 8.0 and DockThor server. Results. Hex docking revealed that the binding interaction of fucoxanthin was higher with fructose 1.6 bis-phosphatase (-298.31), human multidrug resistant protein 1 (-369.67), and PPARγ (-404.18). DockThor docking indicated that zeaxanthin with glucokinase produced higher total energy (111.23 kcal/mol) and interaction energy (-2.99 kcal/mol). Lutein with fructose 1.6 bis phosphatase, human multidrug resistant protein, glycogen synthase kinase, PPARγ and cytochrome p450 produced higher total energy and interaction energy. Conclusion. Further studies will assess the anti-diabetic effect of carotenoids of microalgae especially lutein, zeaxanthin and fucoxanthin.https://www.dia-endojournals.ru/jour/article/view/8212carotenoiddiabetes mellitusdockthorglucokinasemicroalgae |
| spellingShingle | Gurudeeban Selvaraj Satyavani Kaliamurthi Zeynep Elibol Çakmak Turgay Çakmak In silico validation of microalgal metabolites against Diabetes mellitus Сахарный диабет carotenoid diabetes mellitus dockthor glucokinase microalgae |
| title | In silico validation of microalgal metabolites against Diabetes mellitus |
| title_full | In silico validation of microalgal metabolites against Diabetes mellitus |
| title_fullStr | In silico validation of microalgal metabolites against Diabetes mellitus |
| title_full_unstemmed | In silico validation of microalgal metabolites against Diabetes mellitus |
| title_short | In silico validation of microalgal metabolites against Diabetes mellitus |
| title_sort | in silico validation of microalgal metabolites against diabetes mellitus |
| topic | carotenoid diabetes mellitus dockthor glucokinase microalgae |
| url | https://www.dia-endojournals.ru/jour/article/view/8212 |
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