In silico extension on the antidiabetic potential of Euonymus laxiflorus natural compounds onto the inhibitability against protein tyrosine phosphatase 1B

Abstract

Euonymus laxiflorus bioactive compounds 1-β-D-glucopyranosyloxy-3,5-dimethoxy-4-hydroxybenzene (1), Walterolactone A/B β-D-pyranoglucoside (2), Gallocatechin (3), Leonuriside A (4), Methyl galloate (5), and Catechin (6) were experimentally evidenced for their multi-inhibition against α-glucosidase and α-amylase. In this work, they were subjected to a combination of computational platforms on tyrosine phosphatase 1B (UniProtKB-PTP1B). As the results, the overall potentiality for bio-inhibitory applications is primarily evaluated by the order: 1 (DSaverage -12.2 kcal.mol-1; polarisability 45.5 Å; no toxicity; ground-state energy -1222.73 a.u.; dipole moment 0.989 Debye) > 2 (DSaverage -9.7 kcal.mol-1; polarisability 39.4 Å; no toxicity; ground-state energy -1070.08 a.u.; dipole moment 6.726 Debye) > 4 (DSaverage -9.1 kcal.mol-1; polarisability 45.1 Å; no toxicity; ground-state energy -1222.73 a.u.; dipole moment 4.895 Debye). Altogether, the retrievals encourage further attempts to test the inhibitory effects of 2 against tyrosine phosphatase 1B and improve the dipole moment of 1 to enhance its biological applicability.