Design and synthesis of a potential candidate molecule designated as Diosgenin-Aceclofenac ester as an anticancer agent on SiHa cell line, it's spectroscopic, DFT and molecular docking studies

In the present study a new steroidal derivative i.e. Diosgenin-Aceclofenac conjugate was synthesized using Steglich esterification. The ester derivative obtained was purified through column chromatography and its structure was confirmed using various spectroscopic techniques like 1H NMR, 13C NMR, IR and mass spectrometry. Computational data was obtained using Gaussian 09 program using B3LYP function and 6-31G (d, p) basic set and the molecular structure was visualized with the help of Gauss View. The energy for the optimized compound 3 was found to be -3096.35 au which possessed a C1 point group symmetry. The pymol and discovery studio softwares were used for Molecular Docking. The results show increase in first static hyperpolarizability and activity with incorporated acceptors being responsible for structural variation. The synthesized compound was evaluated for anti-cancer activity on SiHa cell line which demonstrated an appreciable activity as indicated by the IC50 values. The computational analysis data and experimental data were in conformation with each other.