Title:QSAR Studies of PTP1B Inhibitors: 1, 2-Naphthoquinone Derivatives
Volume: 9
Issue: 10
Author(s): Feng Luan, Xuan Xu, Huitao Liu, Maria Natalia Dias Soeiro Cordeiro and Xiaoyun Zhang
Affiliation:
Keywords:
Diabetes mellitus, Multiple linear regression (MLR), 1, 2-naphoquinone derivatives, Protein tyrosine phosphatase
1B (PTP1B), Quantitative structure-activity relationships (QSAR), Radial basis function neural networks (RBFNN), hyperglycemia, toxicology, benzothiophene, peptidomimetic derivatives
Abstract: Diabetes mellitus, a chronic condition caused by defects in insulin secretion, or action, or both, is a group of
metabolic disorders whose complications can contribute significantly to ill health, disability, poor quality of life and
premature death. From the three main types of diabetes, Type 2 is by far the most common, accounting for about 90% of
cases worldwide. Studies on the role of protein tyrosine phosphatase 1B (PTP1B) have clearly shown that it serves as a
key negative regulator of insulin signaling and is involved in the insulin resistance associated with Type 2 diabetes. In the
present study, a QSAR modeling work was carried out on a series of 1, 2-naphthoquinone derivatives. The inhibitory
activity of such compounds was investigated by two types of QSAR methods: multiple linear regression and non-linear
neural networks. This strategy afforded QSAR models with good overall accuracy and predictivity on external data,
showing it to be a simple, precise and credible tool to predict and screen 1,2-naphoquinone derivatives with high
inhibitory activity.