10.6084/m9.figshare.5838546.v1 N. C. Desai N. C. Desai Amit Trivedi Amit Trivedi Hardik Somani Hardik Somani Krunalsinh A. Jadeja Krunalsinh A. Jadeja Darshita Vaja Darshita Vaja Laxman Nawale Laxman Nawale Vijay M. Khedkar Vijay M. Khedkar Dhiman Sarkar Dhiman Sarkar Synthesis, biological evaluation, and molecular docking study of pyridine clubbed 1,3,4-oxadiazoles as potential antituberculars Taylor & Francis Group 2018 Antibacterial activity antituberculosis activity cytotoxicity activity 2018-01-30 21:49:38 Journal contribution 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>