Pyridine-N-Oxide Alkaloids from <i>Allium stipitatum</i> and Their Synthetic Disulfide Analogs as Potential Drug Candidates against <i>Mycobacterium tuberculosis</i>: A Molecular Docking, QSBAR, and ADMET Prediction Approach

<div>Summary of results from molecular docking studies. (a) Comparison of the docking outputs (B) with the natives (A) showing comparable binding pocket interactions. (b) Binding energies observed for the PDAs on the molecular targets considered. These were compared with that of the respective inhibitors (BTZ043, NAD, ZVT, TLMN, MX539, and I28) and isoniazid (INH). (c) 3D and 2D binding models of most effective ligands on selected molecular targets. The figure also shows the different amino acid units present at the respective binding sites.</div>

BioMed Research International

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Figure 3: Pyridine-N-Oxide Alkaloids from <i>Allium stipitatum</i> and Their Synthetic Disulfide Analogs as Potential Drug Candidates against <i>Mycobacterium tuberculosis</i>: A Molecular Docking, QSBAR, and ADMET Prediction Approach 

Figure 3 | Pyridine-N-Oxide Alkaloids from Allium stipitatum and Their Synthetic Disulfide Analogs as Potential Drug Candidates against Mycobacterium tuberculosis: A Molecular Docking, QSBAR, and ADMET Prediction Approach 