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. Author manuscript; available in PMC: 2023 Jun 1.
Published in final edited form as: Mol Syst Des Eng. 2022 Mar 2;7(6):592–606. doi: 10.1039/d1me00122a

Table 1.

Synthesized indole-2-carboxamides and their antitubercular activity.

Compound Name dGBind (kcal/mol) 1-week MIC 7H9/ADC/Tw (μM) 2-week MIC 7H9/ADC/Tw (μM) 1-week MIC 7H9/glucose/casitone/Tx (μM) 2-week MIC 7H9/glucose/casitone/Tx (μM) PlogP**
3a*
(3a2C/3a2’C/3a2T/3a2’T)
−42.20/−44.25/−40.94/−39.17 12.5 12.5 3.13 6.25 4.04/4.04/4.03/4.03
3b*
(3bC/3bT)
−39.72/−42.43 4.7 4.7 1.56 1.56 4.03/4.04
5a −53.067 >50 >50 6.25 12.5 4.72
5b −58.156 >50 >50 3.13 4.7 4.70
5c −52.32 37 37 19 19 3.56
5d −54.2 >50 >50 >50 >50 4.07
5e* −32.75/−42.70 >50 >50 >50 >50 3.07/3.03
5f −52.84 >50 >50 ≥50 >50 4.03
5g −40.44 50 ≥50 25 37 3.66
5h −59.66 >50 >50 25 37 4.03
Isoniazid - 0.2 ± 0.1 0.2±0.1 0.1±0.05 0.15±0.05 -

Note:

*

3a2C and 3a2’C represent the mirror images of the cis form and 3a2T and 3a2’T represent the mirror images of the trans form of 3a, 3bC and 3bT represent the cis and trans forms of 3b whereas 5eC and 5eT represent the cis and trans form of 5e respectively;

**

PlogP = Predicted logP;