Structure-Based Virtual Screening of Natural Compounds for Inhibition of Protein Tyrosine Phosphatase 1B: A Promising Therapeutic Approach in Diabetes Management
Abstract
Background: Diabetes is a metabolic disorder characterized by an imbalance in insulin synthesis or utilization, resulting in elevated blood glucose levels. Type 2 diabetes (T2D) is characterized by high blood glucose levels, which are primarily caused by insulin resistance, resulting in a variety of complications and a significant impact on vital organs. The primary function of protein tyrosine phosphatase 1B (PTP1B) is to regulate the signaling pathways of insulin and leptin, both of which are involved in cellular metabolism and glucose homeostasis. PTP1B catalyzes the de-phosphorylation of active insulin receptors and insulin receptor substrates, resulting in insulin signaling downregulation.
Methods: In this study, natural compounds from the ZINC database were screened against the PTP1B protein using the PyRx 0.8 tool. The physicochemical and drug-likeness characteristics of the top five screened compounds were investigated using the SwissADME web tool.
Results: The compounds ZINC899884, ZINC56981, ZINC252509722, ZINC1843029, and ZINC21789 interacted and bound with PTP1B protein strongly, and their binding energies were higher than those of the control compounds. Furthermore, these compounds have good druglike properties.
Conclusion: This study suggests that these compounds can be used as PTP1B inhibitors for diabetes management. However, additional experimental studies are needed to optimize them as PTP1B inhibitors.
Keywords: Diabetes; Type 2 diabetes; PTP1B; Natural compounds
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