Type-2 Diabetes Mellitus or insulin resistance is marked by excess blood glucose levels. It causes impaired insulin signalling, damaged pancreatic β-cells, and abnormal glucose metabolism in the body. Chronic diabetes leads to complications such as cardiovascular disease, retinopathy, nephropathy, neuropathy, and leg ulcers. Causes include factors like sedentary lifestyle, unhealthy diets, excessive alcohol intake and smoking. Insulin signalling pathways are high regulated and controlled by Protein Tyrosine Kinases (PTKs) and Protein Tyrosine Phosphatases (PTPs). Role of Protein Tyrosine Phosphatase 1B (PTP1B) has been studied to be an important negative regulator of insulin signalling whose overexpression leads to diabetes mellitus. It has emerged as a novel therapeutic strategy as it enhances the sensibility of insulin receptors and increases glucose uptake and metabolism by the cells. This work highlights <i>in-silico</i> studies of molecular docking of natural polyphenols with PTP1B active site and identifying natural anti-diabetic drug candidates acting as therapeutic modalities to ameliorate diabetes by targeting PTP1B inhibition. The ligand binding efficiencies, and interactions between the lowest energy conformations of polyphenols and the key amino acid residues present in the active binding site of PTP-1B have been explored. The study will be useful for further pharmacophoric analysis and development of potential PTP-1B inhibitors.

<i>In-silico</i> molecular docking analysis of PTP1B and natural polyphenols for development of potential therapeutic anti-diabetic drugs

ACS Spring Meeting 2021

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In-silico molecular docking analysis of PTP1B and natural polyphenols for development of potential therapeutic anti-diabetic drugs