Journal of Bioinformatics, Proteomics and Imaging Analysis
Computational Screening of Anti-diabetic molecules from Microalgae Metabolites by Molecular docking
- 1Department of Molecular Biology and Genetics, Faculty of Engineering and Natural Sciences, Istanbul Medeniyet University, 34730, Istanbul, Turkey
- 2Department of Biology, Faculty of Arts and Sciences, Kirikkale University, 71450, Kirikkale, Turkey
Dr. Turgay Cakmak, Phytoprocess Laboratory, Department of Molecular Biology and Genetics, Faculty of Engineering and Natural Sciences, Istanbul Medeniyet University, Istanbul, Turkey, E-mail: email@example.com
Dr. Gurudeeban Selvaraj, Phytoprocess Laboratory, Department of Molecular Biology and Genetics, Faculty of Engineering and Natural Sciences, Istanbul Medeniyet University, Istanbul, Turkey, Tel: 90-216-280-3505, Fax: 90-216-280-2021E-mail: firstname.lastname@example.org
Gurudeeban, S., et al. Computational Screening of Anti-diabetic molecules from Microalgae Metabolites by Molecular docking (2017) Bioinfo Proteom Img Anal 3(1):187- 193.
© 2017 Gurudeeban, S. This is an Open access article distributed under the terms of Creative Commons Attribution 4.0 International License.
Keywordsdiabetes mellitus, DockThor, glucokinase, microalgae, lutein
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.