Table 3. Binding Energies (kcal/mol) and Interacting Amino Acids of Compounds 9a–i with ATP Synthase (4V1F).

Compound	Binding energy (kcal/mol)	Interacting amino acid
bedaquiline	–6.2	Pro211, Leu 208, Ala193
9a	–7.1	Pro211, Leu 208, Ala193, Arg 200
9c	–7.3	Pro211, Leu 208, Ala193, Arg 200
9d	–6.3	Pro211, Leu 208, Ala193 Ala190
9e	–7.8	ARG200, Pro211, Leu 208, Ala193, ln201
9f	–6.7	Pro211, Leu 208, Ala193, Thr 214, Ala190, ILE189
9g	–7.8	Pro211, Leu 208, Ala193, ARG200, Se196, Thr 214, Ala190
9h	–7.5	Pro211, Leu 208, Ala193 Thr 214
9i	–7.4	Pro211, Leu 208, Ala193, Arg200