Publication

Abstract : We report the synthesis of a heterocyclic azo dye, (E)-6-hydroxy-5-((5-mercapto-1,3,4-thiadiazol-2-yl)diazenyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione (DSTDPT). The structure of DSTDPT was characterized using UV-Visible, FTIR, 1HNMR, and LCMS analyses. Its electrochemical properties were examined in a 0.2 M phosphate buffer (pH=7.2) with a carbon paste electrode (CPE). The electrodes sensitivity and selectivity toward paracetamol detection were enhanced by incorporating surfactants such as CTAB, SDS, and Triton X-100. The nonlinear optical metrics and electronic structure of DSTDPT were explored through density functional theory (DFT) computations using 6-31G (d, p)/B3LYP basis set. The enol form of DSTDPT demonstrated promising optical characteristics, including a first-order hyperpolarizability values approximately 19 times greater than that of urea. Molecular docking studies revealed favourable binding energies of DSTDPT towards B-cell lymphoma-extra-large (Bcl-xL) protein. To further investigate the stability and dynamics of the Bcl-xL protein and Bcl-xL-DSTDPT complex, molecular dynamics (MD) simulations were conducted. These studies confirmed that DSTDPT is a promising lead molecule with potent anti-cancer property. Finally, in vitro cytotoxic activity was evaluated against HCT-116 (human colon cancer) cell lines using MTT assay. The compound exhibited concentration-dependant cytotoxicity with IC50 values ranging from 22 µM - 36 µM, as compared to known cytotoxic agent cisplatin.