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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 R 2 0.833, R 2 ext value of 0.64 R 2 adj value of 0.799 and Q 2 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.

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