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

Figure 1

Structures of the conventional antitubercular medicines and PDSA used in the study. The PDSA included; [A1] 2-(((methylthio)methyl)disulfanyl)pyridine-1-oxide; [A2] 2,2^’-disulfanediylbis (pyridine-1-oxide); [A3] 2-(methyldisulfanyl)pyridine-1-oxide; [A4] 2-(methyldisulfanyl)pyridine; [A5] 2-(methyldisulfanyl)pyrimidine; [A6] 2-(methyldisulfanyl)quinoline; [A7] 1-methyl-2-phenyldisulfane [A8] 2-(methyldisulfanyl)thiophene; [B9] 3-(benzylthio)-5-(methyldisulfanyl)-4H-1,2,4-triazole-4-amine; [B10] 2-(methyldisulfanyl) thieno [2,3-d]pyrimidin-4-amine; [B11] 7-fluoro-2-methyl(disulfanyl) benzo [d]thiazole; [B12] 4-ethyl-5-(methyldisulfanyl)-4H-1,2,4-triazol-3-ol.