Computational Screening of Anti-Diabetic Molecules From Microalgae Metabolites by Molecular Docking

The present study aimed to evaluate the efficiency of microalgae metabolites as a ligand for anti-diabetic target proteins namely, glucokinase, fructose-1, 6-bisphosphatase, glycogen synthase kinase, cytochrome P450, multi-drug resistant protein, and peroxisome proliferator activated receptor-γ (PPARγ) using computational approach. Three-dimensional structure of microalgal metabolites retrieved from PubChem database and the energy minimized. The active site of target protein predicted through PDB sum. Molecular docking has performed with microalgae metabolites using Hex 8.0 and DockThor server. Hex docking revealed binding fucoxanthin was higher with fructose 1,6 bis-phosphatase (-298.31), human multidrug resistant protein 1 (-369.67), and PPARγ (-404.18). DockThor docking suggested Zeaxanthin with glucokinase produced higher total energy (111.23 kcal/mol) and interaction energy (-2.99 kcal/mol). Lutein with fructose 1,6 bisphosphatase, human multidrug resistant protein, glycogen synthase kinase, PPARγ, and cytochrome p450 produced higher total energy and interaction energy. Further studies will assess the anti-diabetic effect of carotenoids of microalgae, especially lutein, zeaxanthin, and fucoxanthin.