The Oxidative Process of Acarbose, Maysin, and Luteolin with Maltase-Glucoamylase: Molecular Docking and Molecular Dynamics Study

• DOI: 10.3390/app11094067
• Publication Date: 2021-04-29T14:30:41Z
• Authors: Linda-Lucila Land...; Néstor Gutiérrez-...; Juan Pedro Paloma...; Nora-Aydeé Sánche...; Juan Pablo Flores...; Hilda Amelia Piñó...; Marco Antonio Chá...; Luz-María Rodrígu...
• Keywords: Acarbose; Docking (animal)

Type 2 diabetes mellitus has been classified as the epidemic of XXI century, making it a global health challenge. Currently, commonly used treatment for this disease is acarbose, however, high cost medicine motivated search new alternatives. In work, maysin, characteristic flavonoid from maize inflorescences, and its aglycon version, luteolin, are proposed acarbose substitutes. For this, theoretical comparative analysis was conducted on molecular interactions luteolin with human maltase-glucoamylase (NtMGAM), well their oxidative process. The binding energies in active site NtMGAM molecules were predicted using docking approach applying Lamarckian genetic algorithm method. Theoretical chemical reactivity parameters such hardness (η) potential (µ) molecules, amino acids involved site, calculated electronic structure method called Density Functional Theory (DFT), employing M06 meta-GGA functional combination 6-31G(d) basis set. Furthermore, possible process quantum-chemical calculations charge transfer values (ΔN), between luteolin. Molecular predictions complemented dynamics simulations. Hence, demonstrated that solvation protein affects affinity order ligands.