Cytotoxic and Antifungal Amides Derived from Ferulic Acid: Molecular Docking and Mechanism of Action

Table 5

Summary of the docking of compounds 10 and 11 to their potential targets.

Compound	Target	Pose	CHEMPLP		GoldScore		ChemScore		ASP		Consensus -score
			Score	-score	Score	-score	Score	-score	Score	-score
10	KRE6	1	76.15	2.14	5.87	0.74	24.01	1.49	44.78	1.43	1.45
	XOG1	1	55.52	1.29	10.06	0.39	13.89	1.71	38.65	2.74	1.53
	BHSD	1	73.4	2.02	20.21	0.34	28.65	1.91	54.73	2.38	1.66
	CWH41	1	57.23	1.86	4.6	0.61	24.55	2.05	38.74	1.63	1.54
	SKN2	1	78.99	2.08	30.65	0.96	25.08	0.84	49.72	1.68	1.39
	BGL22	1	46.08	0.51	8.4	0.75	18.7	1.28	30.21	1.28	0.96
	PHR1	1	65.57	2.24	16.01	-0.01	23.22	2.1	40.92	1.89	1.55
	PHR3	1	57.21	2.49	-8.43	-0.21	18.41	2.08	27.83	1.39	1.44
	PGA4	1	59.35	2.57	-4.46	-0.87	17.26	2.58	31	1.25	1.38
	PGA5	1	65.48	2.29	31.49	0.88	20.7	1.92	36.38	1.42	1.63
	RHO1	1	73.79	1.32	41.69	1.07	28.65	1.82	31.37	1.77	1.5
	HSP90	1	67.98	2.58	24.02	1.18	27.93	2.51	28.26	1.55	1.96
	PKC1	1	68.13	2.05	3.82	0.53	24.15	1.4	29.29	0.76	1.18
	MKC1	1	69.33	1.95	26.93	1.04	25.16	1.51	33.19	2.47	1.74
	BCK1	1	60.11	1.42	24.84	0.78	22.65	1.41	26.34	2.65	1.57
	ATC1	1	53.87	1.71	12.25	0.3	18.67	1.91	37.84	1.59	1.38
	GWT1	1	79.91	3.35	26.6	0.53	22.7	-0.26	38.93	1.78	1.35
	MNN1	1	55.61	0.61	26.52	0.71	19.83	1.16	31.37	0.9	0.84
	GSC1	1	62.94	1.22	23.42	0.23	28.7	2.79	39.7	2	1.56
11	KRE6	1	62.99	1.19	34.72	1.24	22.3	1.72	48.95	2.26	1.6
	XOG1	1	57.23	1.81	37.54	1.26	13.03	1.15	31.6	1.11	1.33
	BHSD	1	78.28	2.29	35.72	0.8	30.08	2.21	60.91	2.93	2.05
	CWH41	1	60.76	1.94	17.63	0.38	17.89	0.35	35.64	0.96	0.91
	SKN2	1	80.13	2.88	45.86	1.55	32.61	2.3	54.6	2.04	2.19
	BGL22	1	45.34	1.29	-6.76	-0.24	17.98	1.84	32.38	2.23	1.28
	PHR1	1	63.75	1.65	27.76	0.46	24.32	2.43	42.4	1.8	1.58
	PHR3	1	48.61	1.07	25.56	1.03	15.96	1.9	32.82	1.71	1.43
	PGA4	1	58.91	2.04	40.73	1.54	12.04	1.14	29.06	0.85	1.39
	PGA5	1	61.9	1.24	48.19	1.95	16.88	0.74	35.36	0.91	1.21
	RHO1	1	76.79	1.38	56.2	1.65	30.2	2.52	32.16	1.64	1.8
	HSP90	1	61.14	1.67	9.44	-0.43	24.03	1.55	27.17	1.14	0.98
	PKC1	1	63.7	1.74	18.62	1.24	20.99	0.61	31.15	1.35	1.24
	MKC1	1	66.27	1.13	43.14	2	23.97	1.47	29.66	1.22	1.45
	BCK1	1	59.88	2.27	22.94	0.47	21.73	1.64	25.72	2.53	1.73
	ATC1	1	55.21	1.75	12.38	0.31	10.48	0.82	38.66	1.47	1.09
	GWT1	1	82.79	3.65	41.5	0.99	25.65	1.93	38.01	1.52	2.02
	MNN1	1	59.9	1.81	32.55	0.92	19.8	1.41	31.06	0.88	1.26
	GSC1	1	63.71	1.62	31.36	0.57	22.29	1.31	42.63	2.34	1.46