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Increased incidence of type 2 diabetes mellitus and obesity has elevated the medical need for new agents to treat these disease states. Also dyslipidemia is connected with insulin insensitivity and associated to increased atherosclerosis susceptibility. Therefore, it would be added advantage in antidiabetic therapy, if any chemical entity takes care of diabetes as well as dyslipidemia. Resistance to the hormones insulin and leptin are hallmarks of both type 2 diabetes and obesity. Drugs that can ameliorate this resistance should be effective in treating type 2 diabetes and possibly obesity. Protein tyrosine phosphatase 1B (PTP1B) is thought to function as a negative regulator of insulin and leptin signal transduction.Hencesearch for new lead compound is significant requirement in this area. So, this work focus on molecular modeling studies tools like QSAR (2D&3D), ADME prediction and docking to design New chemical entities(NCE's). Synthesis of design NCE's and there protein tyrosine phosphatase 1B inhibition activity.