Sphingosine kinase 1, a potential drug target for breast cancer therapy in in silico models: A molecular docking verification

Abstract

An important aspect of breast cancer therapy is selection of drug targets in the proliferating cells. Only few studies have focused on spingoshine kinase1 (SphK1); a potential target present in the cancer cells to bind with drug molecules. The structure and physicochemical properties of SphK1 were retrieved. The information of top 12 anticancer drugs were collected from National Cancer Institute (NCI) database and considered as reference drugs based on their drug likeness properties. The drug likeness property values of these drugs are in the range of 0.001 to 2.33, -0.7 to 7.4, -2 to -5.5, 2 to 13, 1 to 6 and 33 to 205 respectively for water solubility, partition coefficient, molar solubility, hydrogen acceptor and donor counts and polar surface area. The values were compared with 15 experimental drugs which were taken from a published article. The range of drug likeness property values of both groups match with each other. SphK1 shows strong binding affinity to the experimental drugs in the range of -8.8 and -5.1. Herein, we describe an effective solution for treating breast cancer by targeting the tumor marker, SphK1.