In silico evaluation of molecular interactions between known α-glucosidase inhibitors and homologous α-glucosidase enzymes from Saccharomyces cerevisiae, Rattus norvegicus, and GANC-human

Teni Ernawati

Abstract


The aim of this study was to observe molecular interactions between alpha glucosidase inhibitor waith alpha glucosidase enzyme derived from Saccharomyces cereviseae, Rattus norvegicus and GANC-human. Therefore, they were used against four of the well-known alpha glucosidase inhibitors such as 1-deoxynojirimycin, aarbose, miglitol and voglibose against macromolecule targets of alpha glucosidase enzymes above. Consequently, molecular docking studies were carried out to explore the binding interactions of the well-known alpha glucosidase inhibitors with alpha glucosidase enzymes. We had compared the selected alpha glucosidase inhibitors by means of a computer-aided drug design protocol involving homology modeling of the target icantprotein and the virtual screening with docking simulations in the binding free energy function. Compared to acarbose, miglitol or voglibose, 1-deoxynojirimycin showed a significant inhibition of three target macromolecules of alpha glucosidase enzyme. 1-deoxynojirimycin had the highest inhibition of alpha glucosidase, followed by miglitol, voglibose and acarbose respectively.

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