Exploration of Indazole-Derived Oxadiazoles and Thiadiazoles as Potential Antimycobacterial Agents: Synthesis and In Silico Docking Analysis
Abstract
Abstract Objective: As part of our ongoing research in organic and medicinal chemistry, we have been investigating the chemical and biological properties of compounds that incorporate different heterocycles, such as fused 1,3,4-oxadiazole and 1,3,4-thiadiazole systems. In this study, we synthesized novel oxadiazolyl-thiadiazole hybrids and evaluated their antibacterial activity against several pathogenic bacteria, as well as their antitubercular efficacy against the Mycobacterium tuberculosis H37Rv strain, using moxifloxacin and rifampicin as positive controls. Methods: We synthesized a series of novel indazole-based 1,2,3-triazoles using 1-methyl-1H-indazole-3-carbohydrazide and various isothiocyanates, followed by antibacterial activity assessment using the Agar well dilution method. The structural identity of the newly synthesized compounds was confirmed through a combination of spectroscopic techniques, including 1H and 13C NMR, IR, and mass spectrometry. In silico molecular docking studies were performed to assess the binding affinity of the synthesized ligands to the M. tuberculosis DNA gyrase active site (PDB ID: 5BS8). Additionally, pharmacokinetic properties, including absorption, distribution, metabolism, excretion, and toxicity (ADMET), were predicted using SwissADME and ADMETlab2.0. Results and Discussion: The synthesized compounds exhibited moderate to excellent antibacterial and antitubercular activity. Among them, the p-tolyl-substituted thiadiazole derivative…
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Evidence Hub reads this as a simulation / modelling, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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