IN-SILICO DESIGN, SYNTHESIS AND IN-VITRO ANTI-TUBERCULAR AND ANTI-MICROBIAL SCREENING OF NOVEL BENZIMIDAZOLE DERIVATIVESAbstract
The present work aims to design, synthesize some novel benzimidazole derivatives and to perform in-vitro evaluation of their antitubercular and antimicrobial activity. In-silico modelling of benzimidazole derivatives was carried out using various softwares such as, ACD Labs Chemsketch, Molinspiration, PASS (Prediction of activity spectra for substances) and Schrodinger Glide XP (Grid based ligand docking with energetics). Nine derivatives (BI 1a, 1b, 1c, BI 2a, 2b, 2c and BI 3a, 3b, 3c) were designed. The designed molecules with required physicochemical 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 mass spectral studies. All the synthesized compounds showed characteristic peak in FTIR and Mass spectroscopic studies. As per the PASS score and GLIDE score the compounds were selected for biological studies like antitubercular, antibacterial, and antifungal activity. These results are useful for further investigation in the future. All the selected derivatives showed better activity, when compared with standard drugs.
P. T. Manju *, A. A. Smith and V. Padmaja
College of Pharmaceutical Sciences, Government Medical College, Trivandrum - 695011, Kerala, India.
13 December, 2017
16 February, 2018
04 March, 2018
01 September, 2018