IN-SILICO DESIGN, SYNTHESIS AND IN VITRO ANTITUBERCULAR ACTIVITY OF NOVEL 1, 2, 4 - TRIAZOLE DERIVATIVES

Objective: To design, synthesize and in vitro anti tubercular evaluation of some new 1,2,4–triazole derivatives. Methods: Novel 1,2,4–triazole derivatives were designed by using various softwares 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 1HNMR spectroscopic studies. Antitubercular activity of selected compounds was evaluated by Resazurin microtitre assay (REMA) method. Results: Three derivatives (MB-2, MB-8 and MB-10) 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 1HNMR spectroscopic studies. Based on the Schrodinger Glide XP score, MB-2 and MB-10 were selected for in vitro antitubercular evaluation. All the selected derivatives showed antitubercular activity, but the compound MB-2 showed significant antitubercular activity comparing with the compound MB-10. Conclusion: These results are useful for further investigation in the future