In silico molecular docking on chemical compounds from Mas Cotek (Ficus deltoidea) as phosphoenolpyruvate carboxykinase (Pepck) inhibitor against type-II diabetes

• Main Authors: Sulong, Nor Akmalyati, Wai, Lam Kok, Lee, Vannajan Sanghiran, Mohamad Zin, Nur Zahirah, Salleh, Nurul Hidayah
• Format: Article
• Published: Malaysian Institute of Chemistry 2022
• Subjects: QD Chemistry; RS Pharmacy and materia medica
• Online Access: http://eprints.um.edu.my/44056/
• Institution: Universiti Malaya

Diabetes Mellitus (DM) is an affecting disease in people of all age groups worldwide. Many synthetic medicines are available for type II diabetes mellitus in the market. The study focused to discover the strong requirement for the development of better antidiabetic compounds sourced especially from natural sources like medicinal plants by using computational approaches. The study was to determine the activity of the chemical compounds from Mas Cotek (Ficus deltoidea) as a potential inhibitor for the protein enzyme Phosphoenolpyruvate Carboxykinase (PEPCK) against type II diabetes. This study was conducted by in silico molecular docking of protein enzyme Phosphoenolpyruvate Carboxykinase (PEPCK) with Mas Cotek (Ficus deltoidea) chemical compounds. The physiochemical properties of the 6 compounds from Ficus deltoidea based on Lipinski’s rule of five (RO5) were evaluated by Molinspiration software. Binding affinity as the results for isovitexin, orientin, vitexin, epigallocatechin, catechin, epicatechin, and Metformin respectively are – 10.40; – 10.30; – 10.00; –9.90; –9.70; –9.70 and –5.30. The result showed that 6 of the chemical compounds from Mas Cotek (Ficus deltoidea) (isovitexin, orientin, vitexin, epigallocatechin, catechin, epicatechin) have lower binding affinity and better than Metformin. However, only catechin, orientin, and, epigallocatechin passed Lipinski’s rules of five and bind to the active site of the protein enzyme PEPCK. The chemical compounds from Mas Cotek (Ficus deltoidea) (orientin, epigallocatechin and catechin) have potential as Phosphoenolpyruvate Carboxykinase (PEPCK) inhibitors against type-II diabetes. © 2022 Malaysian Institute of Chemistry. All rights reserved.