diaendoСахарный диабетDiabetes mellitus2072-03512072-0378Endocrinology research centre10.14341/DM8212diaendo-8212Research ArticleЭкспериментальная диабетологияExperimental DiabetologyКомпьютерная валидация эффективности метаболитов микроводорослей против сахарного диабетаIn silico validation of microalgal metabolites against Diabetes mellitushttps://orcid.org/0000-0002-7223-3853SelvarajGurudeebanSelvarajGurudeeban

PhD in Marine Biotechnology

gurudeeb99@gmail.comhttps://orcid.org/0000-0002-3604-8810KaliamurthiSatyavaniKaliamurthiSatyavani

PhD

satyavani@ismu.edu.trhttps://orcid.org/0000-0002-6772-5570Elibol ÇakmakZeynepElibol ÇakmakZeynep

PhD in Biology

zelibolcakmak@gmail.comÇakmakTurgayÇakmakTurgay

MD, PhD

turgay.cakmak@medeniyet.edu.tr<p>İstanbul Medeniyet University</p>Турция<p>İstanbul Medeniyet Unverity</p>Turkey201725102017204301307Copyright &#x00A9; Selvaraj G., Kaliamurthi S., Elibol Çakmak Z., Çakmak T., 20172017Selvaraj G., Kaliamurthi S., Elibol Çakmak Z., Çakmak T.Selvaraj G., Kaliamurthi S., Elibol Çakmak Z., Çakmak T.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.dia-endojournals.ru/jour/article/view/8212Цель

Цель. Компьютерное моделирование эффективности применения метаболитов микроводорослей в качестве лигандов для антидиабетических таргетных белков, а именно глюкокиназы, фруктозы-1, 6-бисфосфатазы, киназы гликогенсинтазы, цитохрома Р450, белка множественной лекарственной устойчивости и γ-рецептора, активируемого пролифераторами пероксисом (PPARγ).

Материалы и методы

Материалы и методы. Трехмерные структуры метаболитов микроводорослей были получены из базы данных химических соединений и смесей PubChem и содержали минимальное количество энергии. Активный участок таргетного белка был определен при помощи суммы Банка белковых структур. Молекулярная стыковка метаболитов микроводорослей выполнялась с помощью сервера Hex 8.0 и DockThor.

Результаты

Результаты. Стыковка посредством Hex выявила, что связывающее взаимодействие фукоксантина было выше с фруктозой 1.6 бис-фосфатазой (-298,31), белком множественной лекарственной устойчивости человека 1 (-369,67) и PPARγ (-404,18). Стыковка посредством DockThor показала, что зеаксантин с глюкокиназой вырабатывает более высокий уровень общей энергии (111,23 ккал/моль) и энергии взаимодействия (-99 ккал/моль). Лютеин с фруктозой 1,6 бис-фосфатазой, белком множественной лекарственной устойчивости человека, киназой гликогенсинтазы, PPARγ и цитохромом р450 вырабатывал более высокий уровень общей энергии и энергии взаимодействия.

Заключение

Заключение. В ходе дальнейших исследований будут оцениваться антидиабетический эффект каротиноидов микроводорослей, особенно лютеина, зеаксантина и фукоксантина.

Aim

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

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

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

Conclusion. Further studies will assess the anti-diabetic effect of carotenoids of microalgae especially lutein, zeaxanthin and fucoxanthin.

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The authors declare that there are no conflicts of interest present.