Fig. 7: Antimycobacterial activity and molecular modeling. | Communications Chemistry

Fig. 7: Antimycobacterial activity and molecular modeling.

From: Modulation of the Meisenheimer complex metabolism of nitro-benzothiazinones by targeted C-6 substitution

Fig. 7

a Activity against Mycobacterium vaccae as a function of cLogP. pMIC = negative decadic logarithm of the minimum inhibitory concentration (MIC) against M. vaccae. clogP was obtained from swissADME46. LLE was calculated as the difference between the pMIC and clogP. b Antimycobacterial activity compared to in vitro HMC propensity. c Docking scores from covalent docking in relationship to antimycobacterial activity. d Calculated standard redox potential for synthesized compounds at CPCM(water)-PBE0-D3BJ/ma-def2-TZVP//PBE0-D3BJ/ma-def2-SVP level. Values are calculated for 298 K, relative to the standard hydrogen electrode. Different colors and markers in a–d represent different compound types (e.g. red circles for esters, dark blue triangles for amides). Dashed lines in a represent different LLE values. Dashed lines in b and d represent linear trends irrespective of labeled outliers. Representative docking poses for e BTZ-043 (1), f acid 8, g ester 6c, and h amide 7c, showing only selected residues to ease visualization. Cyan licorice for covalently bound ligand. Docking poses were obtained using the CovDock workflow in Maestro.

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