In silico Studies of Anti-Diabetic Potentials of Flavonoids

Protein Tyrosine Phosphate (PTP 1B) is regarded as a key negative regulator of insulin signalling. Thus, inhibition of PTP 1B can serve as a therapeutic target for the development of drug candidates for the treatment of type 2 diabetes mellitus. The study sought to explore flavonoids with potential inhibitory influence on the activity of PTP 1B in silico. Molecular Docking was conducted to predict the binding affinities of the compounds on PTP 1B and the probable binding interactions of the complexes. In silico tools were used to predict possible pharmokinetics (ADME) and physicochemical properties as well as the toxicity of the compounds. The result revealed that acacetin-7-O-rutinoside exhibited the highest negative binding affinity of -8.8 kcal/mol followed by Rutin, apigenin-7-O-glucoside, pectolinarin and kaempferol-7-O-glucoside with the binding energies of -8.4, -8.3, -8.3 and -8.1 kcal/mol respectively. The compounds were predicted to exhibit low acute toxicity, moderate intestinal absorption properties, and moderate clearance from the blood. However, the study predicted that the compounds were substrate for p-glycoprotein thereby affecting overall plasma bioavailability. In conclusion, the compounds showed favourable potentials for development of anti-diabetic drugs. Keywords: PTP 1B, flavonoids, type 2 diabetes mellitus, in silico, molecular docking