QSAR and Anticancer effect of Alkyl salicylate on Breast cancer T47D Cells Lines

Abstract

Cancer is a major health concern in both developed and developing countries, second leading cause of mortality worldwide. Among the different types of cancer, breast cancer is the most common cancer found in females worldwide. Studies have shown that salicylic acid decreases cell viability and potentially used in cancer therapy. This research aim is to analyze the cytotoxicity effect of alkylated salicylic acid towards breast cancer cells T47D. Samples used are methyl salicylate, ethyl salicylate, butyl salicylate, isoamyl salicylate, and octyl salicylate. Thin layer chromatography was done to samples and MTT test was done against T47D cancer cells to obtain cancer cell growth and IC50 value. QSAR analysis were carried out to predict the theoretical activity of the alkylated salicylates. Based on MTT result, there was shown an increase of cytotoxicity effect with higher concentration. IC50 value of alkylated salicylic acid showed more significant cytotoxicity effect (p<0,05) when compared to IC50 value of salicylic acid, except octyl salicylate. This shows that addition of alkyl group enhances cytotoxicity effect of salicylic acid due to increase of affinity. The IC50 value of alkylated salicylic acid showed lower results compared to salicylic acid. The QSAR equation is Log (1/IC50) = -1236.21871 - 236.42806 *logP(o/w) -1186.53810 * AM1_LUMO +251.55826* mr ((n = 7 r = 0,94 RMSE = 4,08). The QSAR showed the descriptors which has effect towards inhibition activity of breast cancer cell line are log P, mr, and AM_1LUMO.