ISSN : 2663-2187

Synthesis, in-Vitro and in-Silico Screening of Novel Oxadiazole Derivatives as Potent Anti-Mycobacterial Agents

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Manjoor Ahamad Sued, Pradeep Kumar M.R, Kerryan Joseph A Dsilva, Akshata P. Hebballi
» doi: 10.33472/AFJBS.6.6.2024.6230-6249

Abstract

The current research is concerned with the synthesis of novel disubstituted oxadiazole derivatives and evaluation of their anti-tubercular activity by in-vitro and in-silico approach. The main goal of this work is to investigate and analyse the effectiveness, safety, and potential impact of these novel compounds in the treatment of tuberculosis. The titled compounds 3a-3h were synthesized by a 3 steps reaction, which were characterized by IR, 1H NMR and Mass spectral data. These compounds were subjected to In-vitro studies and screened using MABA method by keeping isoniazid as the standard drug. Further, the In-silico studies were performed on Protein 6s9b, obtained from PDB RCSB. The in-vitro results showed that, compound 3a, 3b and 3c exhibited potent anti-tubercular activity with MIC value of 12.5 µgm/ml. The docking studies revealed that the compounds 3b, 3a and 3c with the values -7.3, -7.2 and -7.2 respectively, showed the highest binding affinity of the ligand-receptor at the target active site of the enzyme 6s9b. Additionally, all the compounds showed zero violation for drug likeliness parameter which predicts that these ligands obey Lipinski rule, and hence they are druggable.

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