Design of 2-Phenylamino Benzothiopyrano [4,3-D] Pyrimidines Compound as an Anticancer

Abstract

In this study, the design of benzothiopyrano pyrimidine derivatives as an anticancer was carried out using the Quantitative Structure-Activity Relationship (QSAR) method. The method used for calculation of the properties was semiempirical Austin Model 1 (AM1), and the activity data (GI 50) was obtained from the literature. The statistical analysis of the QSAR result using Multiple Linear Regression (MLR) gave the best descriptors that affect the anticancer activity, i.e. qC10, qC11, E HOMO , E LUMO with the best QSAR equation: Log GI 50 = 57.601 (qC11)-63.343 (qC10) + 28.470 (E HOMO)-37.374 (E LUMO)-2.528. The molecular docking analysis to anticancer protein 3L3M revealed that the proposed compound with the best predicted anticancer activity has a hydrogen bond with amino acids TYR246, HIS201, and TYR235.