In silico validation of microalgal metabolites against Diabetes mellitus

What is it about?

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 per-oxisome 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.

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Why is it important?

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 per-oxisome 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.

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