Synthesis, biological evaluation, and molecular docking study of pyridine clubbed 1,3,4-oxadiazoles as potential antituberculars N. C. Desai Amit Trivedi Hardik Somani Krunalsinh A. Jadeja Darshita Vaja Laxman Nawale Vijay M. Khedkar Dhiman Sarkar 10.6084/m9.figshare.5838546.v1 https://tandf.figshare.com/articles/journal_contribution/Synthesis_biological_evaluation_and_molecular_docking_study_of_pyridine_clubbed_1_3_4-oxadiazoles_as_potential_antituberculars/5838546 <p>A series of pyridine clubbed 1,3,4-oxadiazole derivatives were efficiently synthesized, characterized by standard spectral techniques and evaluated for their <i>in vitro</i> antitubercular activity against <i>Mycobacterium tuberculosis</i> (MTB) H<sub>37</sub>Ra and <i>Mycobacterium bovis</i> BCG in active and dormant state using an established methods. Compounds <b>5a, 5m</b>, and <b>5t</b> were identified as the most active compounds against MTB. Molecular docking was performed against MTB enoyl-ACP (CoA) reductase (FabI/ENR/InhA) enzyme to predict the binding modes and affinity. The theoretical predictions from molecular docking could establish a link between the observed biological activity and the binding affinity shedding light into specific bonded and non-bonded interactions influencing the activity. The active compounds were studied for cytotoxicity against three cell lines and were found to be non-cytotoxic. Specificity of these compounds was checked by screening them for their antibacterial activity against four bacterial strains.</p> 2018-01-30 21:49:38 Antibacterial activity antituberculosis activity cytotoxicity activity