In-silico Design, Synthesis and in Vitro Anticancer Evaluation of Some Novel 1, 2, 4 - Triazole Derivatives

Objective: To design, synthesize and in vitro anticancer evaluation of some new 1,2,4–triazole derivatives. Methods: Novel 1,2,4–triazole derivatives were designed by using various soft wares like ACD Lab Chemsketch, Molinspiration, Prediction of activity spectra for substances(PASS) and Schrodinger Glide XP (Grid based ligand docking with energetics). The designed molecules having required physico-chemical properties, drug likeness and obeying Lipinski’s rule of five were selected for the synthesis. The synthesized compounds were subjected to TLC, melting point determination, FTIR and 1 HNMR spectroscopic studies. The in vitro anticancer activity of selected compounds was evaluated against SKMEL, MCF7 and Hep2 cell lines by MTT assay method. Results: Three derivatives (MB-2, MB-6 and MB-9) were selected for the synthesis with the help of in-silico modeling. The selected derivatives were synthesized by conventional method. All the synthesized compounds showed characteristic peak in FTIR and 1 HNMR spectroscopic studies. Based on the Schrodinger GlideXP score, compound MB-6 and MB-9 were selected for the in vitro anticancer evaluation. The compound MB-6 showed significant anticancer activity against Hep2 and MCF7 cell lines. Conclusion: These results are useful for further investigation in the future.