Molecular docking and virtual screening for novel protein tyrosine phosphatase 1B (PTP1B) inhibitors

Protein tyrosine phosphatase 1B (PTP1B) functions as major negative regulator of insulin and leptin signaling pathways. In view ofthis, PTP1B is an significant target for drug development against cancer, diabetes and obesity. The aim of the current study is toidentify PTP1B inhibitors by means of virtual screening with docking. 523,366 molecules from ZINC database have been screenedand based on DOCK grid scores and hydrogen bonding interactions five new potential inhibitors were identified. ZINC12502589,ZINC13213457, ZINC25721858, ZINC31392733 and ZINC04096400 were identified as potential lead molecules for inhibition ofPTP1B. The identified molecules were subjected to Lipinski''s rule of five parameters and found that they did not violate any rule.More specific analysis of pharmacological parameters may be scrutinized through a complete ADME/Tox evaluation. Pharmaalgorithm was used to Calculate ADME–Tox profiles for such molecules. In general, all the molecules presented advantages and aswell as disadvantages when compared to each other. No marked difference in health effects and toxicity profiles were observedamong these molecules.