Table 4.

The top ranked docking scores of the compounds into Pks13 enzyme, and their top free binding energy scores, along with the relative docking (RD) score of the most active compounds (3a and 3d).

Compounds		Docking Scores (Pks13)										MIC (µg/ml)
Index	Name	LS1	LS2	−PLP1	−PLP2	Jain	−PMF	−PMF04	−CDE	−CDIE	TBE	HRv	MDR
1	3a	4.1	6.55	103.24	100.61	1.97	134.25	63.43	27.205	46.07	−12.47	8	16
2	3b	5.11	6.62	117.68	107.52	2.85	126.69	76.55	29.426	47.451	−14.73	32	32
3	3c	4.72	6.92	112.79	106.22	4.53	143.21	74.55	27.984	51.551	−8.15	11	NA
4	3d	5.17	6.94	121.61	109.44	4.42	138.38	100.74	29.526	49.428	−17.05	8	32
5	3e	4.87	7.09	125.76	116.1	4.26	122.99	79.43	36.391	53.449	−20.64	32	128
6	3f	3.74	6.87	125.62	110.37	2.35	118.28	75.77	31.371	49.573	−6.19	128	NA
7	3g	4.64	6.62	112.53	102.85	3.81	143.89	74.97	31.856	49	−14.66	32	NA
8	3h	3.97	6.9	119.25	107.77	2.64	133.66	71.53	30.655	49.581	−28.07	64	NA
9	3i	3.89	6.91	103.89	99.06	3.74	137.41	75.08	31.567	47.857	−18.80	11.3	NA
Co-crystallized ligand		5.25	7.01	133.07	129.46	6.87	106.85	80.85	27.53	56.49
RD* score (3a)		0.78	0.93	0.78	0.78	0.29	1.26	0.79	0.99	0.82
RD score (3d)		0.99	0.99	0.91	0.85	0.64	1.30	1.25	1.07	0.88

*RD score = compound’s score/redocked co-crystallized ligand score.