INSILICO STUDIES OF SULFUR-CONTAINING SHIKONIN OXIME DERIVATIVES AS INHIBITORS OF MGC 803 GASTRIC CANCER CELL LINE

Abstract

Quantitative structural activity relationship and molecular docking studies were performed to predict the anticancer activity of 41 sulfur-containing shikonin oxime derivatives. Quantum chemical calculations method (Density Functional Theory with B3LYP/6-31G* basis set) were used in optimising the studied molecules to find the lowest geometry. Genetic function algorithm was employed in selecting five relevent molecular descriptors that derived a quantitative relationship between the anticancer activity and the structural properties of the studied compounds. Based on the value of coefficient of correlation R2 0.833, R2ext value of 0.64 R2adj value of 0.799 and Q2 value of 0.737, the model was found to be robust, highly satisfactory and predictive. Docking study between the derivatives of sulfur- containing shikonin oxime and fibroblast growth factor receptor (5A46) revealed that compound number 24 has the highest binding energy of -9.3 kcal/mol and all the other compounds has favourable binding affinity toward the target receptor.